Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4066.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= 4068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 17-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00893 SCF Done: E(RPW6B95D3) = -1797.55570290 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31098 -24.91604 -24.90172 -19.32210 -14.57085 Alpha occ. eigenvalues -- -14.50426 -14.50370 -14.48688 -14.47210 -10.40491 Alpha occ. eigenvalues -- -10.40047 -10.39712 -10.39588 -10.37418 -10.36701 Alpha occ. eigenvalues -- -10.36057 -10.36048 -10.35713 -10.35602 -10.35254 Alpha occ. eigenvalues -- -10.34733 -10.34332 -10.34100 -10.33889 -10.33809 Alpha occ. eigenvalues -- -10.33230 -10.33186 -10.32906 -10.32904 -10.32530 Alpha occ. eigenvalues -- -10.30545 -8.09856 -6.03527 -6.03180 -6.02922 Alpha occ. eigenvalues -- -1.27249 -1.26438 -1.11540 -1.07581 -1.01799 Alpha occ. eigenvalues -- -0.94282 -0.93742 -0.91081 -0.90957 -0.87560 Alpha occ. eigenvalues -- -0.85615 -0.84328 -0.82909 -0.80535 -0.79490 Alpha occ. eigenvalues -- -0.78476 -0.76802 -0.75926 -0.70063 -0.68664 Alpha occ. eigenvalues -- -0.67122 -0.65940 -0.65322 -0.64950 -0.63033 Alpha occ. eigenvalues -- -0.61860 -0.61623 -0.58579 -0.58439 -0.56791 Alpha occ. eigenvalues -- -0.56183 -0.55852 -0.54519 -0.54100 -0.52287 Alpha occ. eigenvalues -- -0.51242 -0.50576 -0.50034 -0.49315 -0.48966 Alpha occ. eigenvalues -- -0.48303 -0.48048 -0.47191 -0.46545 -0.46357 Alpha occ. eigenvalues -- -0.45666 -0.45552 -0.45142 -0.44636 -0.44321 Alpha occ. eigenvalues -- -0.43351 -0.42799 -0.42568 -0.42259 -0.40517 Alpha occ. eigenvalues -- -0.40331 -0.39690 -0.39669 -0.38869 -0.38503 Alpha occ. eigenvalues -- -0.38014 -0.37809 -0.37211 -0.36592 -0.36105 Alpha occ. eigenvalues -- -0.35316 -0.35064 -0.32189 -0.32015 -0.30684 Alpha occ. eigenvalues -- -0.30583 -0.30212 -0.29886 -0.28902 -0.28377 Alpha occ. eigenvalues -- -0.27400 -0.26012 -0.24888 Alpha virt. eigenvalues -- -0.06089 -0.03013 -0.01635 -0.01080 0.00350 Alpha virt. eigenvalues -- 0.01549 0.01773 0.03954 0.04267 0.06397 Alpha virt. eigenvalues -- 0.08602 0.09345 0.10530 0.11075 0.11320 Alpha virt. eigenvalues -- 0.12610 0.13208 0.13662 0.14176 0.14866 Alpha virt. eigenvalues -- 0.15517 0.15743 0.16455 0.16504 0.17398 Alpha virt. eigenvalues -- 0.17658 0.18123 0.18356 0.18788 0.18904 Alpha virt. eigenvalues -- 0.19206 0.19886 0.20391 0.21243 0.22046 Alpha virt. eigenvalues -- 0.23055 0.23655 0.24126 0.24284 0.25243 Alpha virt. eigenvalues -- 0.26026 0.26713 0.27827 0.28001 0.28756 Alpha virt. eigenvalues -- 0.29518 0.30180 0.31241 0.31565 0.32753 Alpha virt. eigenvalues -- 0.33416 0.33562 0.34733 0.35411 0.36810 Alpha virt. eigenvalues -- 0.37786 0.39189 0.39588 0.40793 0.41297 Alpha virt. eigenvalues -- 0.44332 0.44449 0.45204 0.46142 0.48441 Alpha virt. eigenvalues -- 0.49512 0.50093 0.50497 0.51217 0.51975 Alpha virt. eigenvalues -- 0.52219 0.52988 0.53387 0.53867 0.54340 Alpha virt. eigenvalues -- 0.54968 0.55098 0.55935 0.56379 0.56617 Alpha virt. eigenvalues -- 0.57093 0.57861 0.58063 0.58624 0.58936 Alpha virt. eigenvalues -- 0.59311 0.59404 0.59879 0.60127 0.60638 Alpha virt. eigenvalues -- 0.60988 0.61333 0.62400 0.62627 0.63076 Alpha virt. eigenvalues -- 0.63757 0.63909 0.65575 0.65943 0.66637 Alpha virt. eigenvalues -- 0.66904 0.67204 0.68046 0.68359 0.69610 Alpha virt. eigenvalues -- 0.70071 0.70505 0.71106 0.71938 0.73173 Alpha virt. eigenvalues -- 0.73493 0.74103 0.75210 0.75869 0.76896 Alpha virt. eigenvalues -- 0.77371 0.78214 0.78842 0.78997 0.79454 Alpha virt. eigenvalues -- 0.79822 0.80238 0.80331 0.81151 0.81648 Alpha virt. eigenvalues -- 0.82089 0.82495 0.82871 0.83052 0.84310 Alpha virt. eigenvalues -- 0.84806 0.84861 0.85221 0.85953 0.86688 Alpha virt. eigenvalues -- 0.86950 0.87733 0.87942 0.88362 0.89281 Alpha virt. eigenvalues -- 0.89519 0.89651 0.90386 0.90603 0.92232 Alpha virt. eigenvalues -- 0.93084 0.93743 0.94150 0.94469 0.95978 Alpha virt. eigenvalues -- 0.96268 0.96579 0.96837 0.98756 0.99407 Alpha virt. eigenvalues -- 1.00633 1.00991 1.02230 1.02528 1.03290 Alpha virt. eigenvalues -- 1.04564 1.05129 1.06119 1.07812 1.10293 Alpha virt. eigenvalues -- 1.11130 1.11633 1.12847 1.13432 1.14184 Alpha virt. eigenvalues -- 1.14577 1.14851 1.17029 1.18178 1.18643 Alpha virt. eigenvalues -- 1.19907 1.20013 1.20825 1.21425 1.22101 Alpha virt. eigenvalues -- 1.23547 1.23899 1.25656 1.26444 1.27446 Alpha virt. eigenvalues -- 1.28087 1.29932 1.31045 1.31263 1.32645 Alpha virt. eigenvalues -- 1.33027 1.34066 1.35073 1.35456 1.36333 Alpha virt. eigenvalues -- 1.37082 1.37337 1.37524 1.37922 1.38267 Alpha virt. eigenvalues -- 1.38701 1.39362 1.40498 1.41041 1.41629 Alpha virt. eigenvalues -- 1.43862 1.43969 1.44736 1.46761 1.47106 Alpha virt. eigenvalues -- 1.47920 1.48942 1.49394 1.50082 1.50854 Alpha virt. eigenvalues -- 1.52338 1.52579 1.52890 1.54533 1.55689 Alpha virt. eigenvalues -- 1.57734 1.58705 1.59397 1.61092 1.63570 Alpha virt. eigenvalues -- 1.64216 1.66267 1.67053 1.68079 1.69871 Alpha virt. eigenvalues -- 1.70335 1.74260 1.75024 1.75303 1.76072 Alpha virt. eigenvalues -- 1.76758 1.77259 1.77584 1.79347 1.79749 Alpha virt. eigenvalues -- 1.80414 1.81227 1.81938 1.82542 1.83236 Alpha virt. eigenvalues -- 1.83700 1.85015 1.85625 1.86108 1.86895 Alpha virt. eigenvalues -- 1.87793 1.88088 1.89039 1.90493 1.91394 Alpha virt. eigenvalues -- 1.92087 1.92778 1.92980 1.93309 1.93709 Alpha virt. eigenvalues -- 1.93973 1.94636 1.95188 1.95754 1.96550 Alpha virt. eigenvalues -- 1.96937 1.97434 1.98009 1.98382 1.99175 Alpha virt. eigenvalues -- 2.00209 2.01677 2.02045 2.03159 2.04511 Alpha virt. eigenvalues -- 2.05754 2.06469 2.06651 2.07360 2.08490 Alpha virt. eigenvalues -- 2.09153 2.10272 2.10668 2.11134 2.11818 Alpha virt. eigenvalues -- 2.13041 2.13416 2.14789 2.16343 2.16532 Alpha virt. eigenvalues -- 2.17905 2.18540 2.20906 2.22586 2.23102 Alpha virt. eigenvalues -- 2.24202 2.24586 2.25136 2.26014 2.26959 Alpha virt. eigenvalues -- 2.27478 2.27947 2.28556 2.29286 2.29578 Alpha virt. eigenvalues -- 2.30430 2.31894 2.32650 2.33065 2.33839 Alpha virt. eigenvalues -- 2.34761 2.35292 2.36252 2.36876 2.37874 Alpha virt. eigenvalues -- 2.39412 2.39918 2.40215 2.40670 2.41106 Alpha virt. eigenvalues -- 2.41694 2.43617 2.43960 2.44347 2.45974 Alpha virt. eigenvalues -- 2.47141 2.48461 2.48602 2.49501 2.50327 Alpha virt. eigenvalues -- 2.50915 2.51824 2.52831 2.53227 2.54228 Alpha virt. eigenvalues -- 2.54808 2.56297 2.57360 2.57994 2.58632 Alpha virt. eigenvalues -- 2.59080 2.59490 2.61813 2.62292 2.62725 Alpha virt. eigenvalues -- 2.63753 2.64000 2.64503 2.65313 2.65874 Alpha virt. eigenvalues -- 2.66337 2.68525 2.68994 2.69685 2.70710 Alpha virt. eigenvalues -- 2.71775 2.72890 2.74051 2.75279 2.76027 Alpha virt. eigenvalues -- 2.76939 2.77447 2.79996 2.81874 2.81925 Alpha virt. eigenvalues -- 2.82437 2.83292 2.84525 2.86079 2.88201 Alpha virt. eigenvalues -- 2.89564 2.90724 2.91713 2.93434 2.95698 Alpha virt. eigenvalues -- 2.97027 2.97479 3.01707 3.02891 3.05274 Alpha virt. eigenvalues -- 3.05475 3.06022 3.07574 3.09110 3.12354 Alpha virt. eigenvalues -- 3.15642 3.17051 3.18765 3.19097 3.21260 Alpha virt. eigenvalues -- 3.23308 3.25273 3.26315 3.29433 3.32878 Alpha virt. eigenvalues -- 3.35765 3.36218 3.38201 3.39240 3.45322 Alpha virt. eigenvalues -- 3.46382 3.47462 3.48104 3.49705 3.51175 Alpha virt. eigenvalues -- 3.52108 3.57078 3.58962 3.78500 3.79033 Alpha virt. eigenvalues -- 3.83027 3.94201 4.04152 4.05196 4.07327 Alpha virt. eigenvalues -- 4.09280 4.10445 4.12446 4.13107 4.13883 Alpha virt. eigenvalues -- 4.17901 4.19336 4.25105 4.25862 4.30091 Alpha virt. eigenvalues -- 4.32398 4.36575 4.40545 4.41033 4.42559 Alpha virt. eigenvalues -- 4.44864 4.47219 4.52006 4.61960 4.63134 Alpha virt. eigenvalues -- 4.68421 4.76759 4.84049 4.89670 5.32388 Alpha virt. eigenvalues -- 5.82152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.292041 -0.000073 0.000000 -0.000381 -0.000027 -0.000000 2 F -0.000073 9.124609 0.000000 0.000021 -0.001258 -0.000005 3 F 0.000000 0.000000 9.095985 0.000000 -0.000000 0.000000 4 O -0.000381 0.000021 0.000000 8.226003 -0.002848 0.004103 5 N -0.000027 -0.001258 -0.000000 -0.002848 6.728872 0.286292 6 N -0.000000 -0.000005 0.000000 0.004103 0.286292 6.787126 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077716 -0.066911 8 N -0.084348 -0.000000 0.000000 -0.014210 0.000081 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000192 -0.113920 0.471310 11 C -0.000000 -0.000849 -0.000000 0.000002 0.378079 -0.105599 12 C 0.001362 -0.002305 0.000000 -0.054127 0.258397 -0.052835 13 C 0.000918 0.000493 -0.000033 0.223997 -0.050678 -0.001499 14 C -0.058014 -0.007519 0.000000 -0.048966 0.003613 0.000086 15 C 0.001103 0.000033 -0.000000 -0.006669 -0.000096 0.000000 16 C 0.315624 0.000174 -0.000000 -0.009818 0.000203 -0.000015 17 C 0.315578 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079655 0.000000 0.000000 0.000418 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003690 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000253 -0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000071 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000213 -0.060739 0.003652 -0.052786 -0.005180 -0.000530 27 C 0.000003 0.003015 -0.039042 -0.009522 0.000673 0.000229 28 C -0.000000 -0.000063 0.286567 0.000832 -0.000024 -0.000009 29 C 0.000000 0.002977 -0.043950 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044596 0.003371 -0.000061 0.000007 0.000004 31 C -0.000034 0.267217 0.000133 0.003241 -0.001523 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005673 -0.049437 33 H -0.000000 0.006119 -0.000000 -0.000002 -0.046588 0.003414 34 H 0.000934 0.000002 -0.000000 0.285634 -0.000329 0.001104 35 H -0.002149 0.013872 -0.000000 0.003628 0.000052 -0.000003 36 H -0.029060 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000044 -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 0.000068 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000973 0.015690 -0.000069 0.000063 42 H -0.000000 -0.000019 -0.001093 0.000000 0.000000 0.000000 43 H 0.000000 -0.000277 -0.000019 0.000000 0.000000 0.000000 44 H 0.000800 0.009942 -0.000000 0.003585 -0.033638 0.003541 45 H -0.000742 0.000188 -0.000000 -0.003962 -0.031554 0.002965 46 H 0.000116 -0.000004 0.000000 0.012883 -0.000001 -0.000000 47 H 0.002446 -0.000001 -0.000000 0.000254 0.000001 0.000000 48 H -0.000245 0.000006 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084348 -0.000000 -0.000000 -0.000000 0.001362 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000849 -0.002305 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014210 -0.000000 0.000192 0.000002 -0.054127 5 N -0.077716 0.000081 0.000000 -0.113920 0.378079 0.258397 6 N -0.066911 -0.000017 -0.000000 0.471310 -0.105599 -0.052835 7 N 6.749062 0.000000 0.000000 0.458194 0.509878 0.006173 8 N 0.000000 6.952728 -0.000000 -0.000000 -0.000001 -0.008053 9 N 0.000000 -0.000000 6.705289 -0.000000 -0.000000 0.000000 10 C 0.458194 -0.000000 -0.000000 4.685626 -0.123463 0.008418 11 C 0.509878 -0.000001 -0.000000 -0.123463 4.693608 -0.035683 12 C 0.006173 -0.008053 0.000000 0.008418 -0.035683 5.010043 13 C -0.000012 -0.000833 -0.000000 0.000406 -0.004969 0.330543 14 C -0.000000 -0.063798 0.000000 0.000010 0.000075 -0.066110 15 C 0.000000 -0.005772 -0.000000 -0.000000 -0.000000 0.005456 16 C -0.000000 0.413064 0.000000 0.000000 -0.000010 -0.008626 17 C 0.000000 -0.104827 -0.000000 0.000000 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-0.000055 -0.000030 35 H 0.000006 0.001654 0.000065 0.005046 -0.003251 -0.003471 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 0.000106 0.000004 -0.000001 42 H -0.005516 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.542574 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.544758 -0.020203 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.020203 0.540543 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.560836 -0.026853 -0.026037 47 H -0.000000 -0.000007 0.000000 -0.026853 0.568341 -0.026072 48 H -0.000001 -0.000009 -0.000002 -0.026037 -0.026072 0.562487 Mulliken charges: 1 1 S 0.319977 2 F -0.310964 3 F -0.304596 4 O -0.577029 5 N -0.296519 6 N -0.283429 7 N -0.507326 8 N -0.513553 9 N -0.508359 10 C 0.204165 11 C 0.288567 12 C -0.057082 13 C 0.221027 14 C -0.139656 15 C -0.319714 16 C 0.060855 17 C -0.361653 18 C 0.258029 19 C 0.257211 20 C 0.068106 21 C -0.129772 22 C -0.090926 23 C 0.047933 24 C -0.086197 25 C -0.121332 26 C -0.015489 27 C -0.152852 28 C 0.347411 29 C -0.154163 30 C -0.148871 31 C 0.311662 32 H 0.138505 33 H 0.158956 34 H 0.339374 35 H 0.144152 36 H 0.180846 37 H 0.132662 38 H 0.147123 39 H 0.147208 40 H 0.142559 41 H 0.155290 42 H 0.145054 43 H 0.147487 44 H 0.156330 45 H 0.159949 46 H 0.135338 47 H 0.130527 48 H 0.133182 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.319977 2 F -0.310964 3 F -0.304596 4 O -0.237655 5 N -0.296519 6 N -0.283429 7 N -0.507326 8 N -0.513553 9 N -0.508359 10 C 0.342670 11 C 0.447523 12 C 0.259196 13 C 0.221027 14 C 0.004495 15 C 0.079333 16 C 0.060855 17 C -0.180807 18 C 0.258029 19 C 0.257211 20 C 0.068106 21 C 0.002890 22 C 0.056196 23 C 0.047933 24 C 0.061010 25 C 0.021227 26 C -0.015489 27 C 0.002438 28 C 0.347411 29 C -0.009108 30 C -0.001384 31 C 0.311662 Electronic spatial extent (au): = 100056.6374 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1117 Y= 0.5645 Z= -2.1695 Tot= 10.3572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.7260 YY= -198.6539 ZZ= -221.1544 XY= -82.0432 XZ= -77.4130 YZ= 4.1041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7854 YY= 5.8575 ZZ= -16.6429 XY= -82.0432 XZ= -77.4130 YZ= 4.1041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -256.6581 YYY= -5169.0601 ZZZ= -3772.0650 XYY= -858.4412 XXY= -1604.7939 XXZ= -1163.2256 XZZ= -879.5872 YZZ= -1430.4881 YYZ= -1086.1501 XYZ= -475.4113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3576.3276 YYYY= -95522.2431 ZZZZ= -57370.7954 XXXY= -1801.7826 XXXZ= -2349.7286 YYYX= -10175.4606 YYYZ= -25820.9737 ZZZX= -10975.3313 ZZZY= -22411.8226 XXYY= -15301.6812 XXZZ= -10335.6000 YYZZ= -20431.1353 XXYZ= -8046.4314 YYXZ= -4214.4817 ZZXY= -4671.7859 N-N= 3.133271625043D+03 E-N=-1.047008248905D+04 KE= 1.783988718010D+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 0.000708144 -0.000510661 0.000504837 2 9 0.001191021 -0.000540585 -0.000703977 3 9 0.002160493 -0.000854174 -0.001364731 4 8 0.002792489 0.000318258 0.000476627 5 7 0.000062786 0.002037461 -0.001539105 6 7 -0.000027825 0.001338430 -0.001094654 7 7 0.002539276 0.000273405 0.000348512 8 7 0.001565860 -0.000049493 -0.000692397 9 7 0.000891964 -0.000537961 0.000792912 10 6 0.002678261 0.000467528 0.000490280 11 6 -0.003724862 -0.003228678 0.001022787 12 6 -0.002311437 -0.001172940 0.000357400 13 6 -0.001924379 0.000436115 -0.000760576 14 6 -0.000041528 0.000428471 0.000061790 15 6 0.000218521 0.000191483 -0.000160415 16 6 -0.001347984 0.000413281 0.000572396 17 6 -0.000158984 -0.000021699 -0.000144560 18 6 -0.000242636 0.000327880 -0.000185441 19 6 -0.001315355 0.000843448 -0.001317454 20 6 -0.000258250 0.000051479 -0.000223997 21 6 -0.000730659 0.000447118 0.000719643 22 6 -0.000152177 -0.000064282 0.001282541 23 6 -0.000271998 0.000177989 -0.000181399 24 6 0.001319092 -0.000563720 -0.000639885 25 6 0.000394194 -0.000135407 -0.000297144 26 6 -0.000064987 0.000057404 0.000515682 27 6 0.000545310 0.000155885 -0.000304040 28 6 -0.002568979 0.000861619 0.001759877 29 6 0.000485777 -0.000036071 -0.000420047 30 6 -0.000192014 0.000270603 -0.000054622 31 6 -0.001051447 0.000452377 0.000601773 32 1 0.000342354 0.000076986 0.000068554 33 1 -0.000035651 -0.000085632 0.000270565 34 1 -0.001219522 -0.001223204 0.000821760 35 1 0.000291324 -0.000388259 0.000114886 36 1 -0.000280000 0.000208390 0.000073013 37 1 0.000208623 -0.000312376 0.000077100 38 1 -0.000441272 0.000214641 -0.000128841 39 1 -0.000122374 0.000055229 -0.000376477 40 1 0.000303311 -0.000211731 0.000114020 41 1 -0.000095067 -0.000239326 -0.000410613 42 1 -0.000315465 0.000128938 -0.000044626 43 1 0.000144479 -0.000073695 -0.000186255 44 1 0.000517428 -0.000157059 0.000280763 45 1 -0.000394406 0.000236939 -0.000122345 46 1 -0.000048875 -0.000346882 0.000079083 47 1 0.000177347 0.000336628 0.000050996 48 1 -0.000199921 -0.000054150 -0.000104198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724862 RMS 0.000898641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003854336 RMS 0.000574130 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=-4.71651773D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05079849 RMS(Int)= 0.00036456 Iteration 2 RMS(Cart)= 0.00083545 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00039 0.00000 -0.00125 -0.00125 3.27663 R2 3.23835 -0.00070 0.00000 -0.00212 -0.00212 3.23623 R3 2.56660 -0.00147 0.00000 -0.00276 -0.00276 2.56384 R4 2.53121 0.00268 0.00000 0.00468 0.00468 2.53589 R5 2.64683 0.00199 0.00000 0.00437 0.00437 2.65120 R6 1.83137 0.00140 0.00000 0.00262 0.00262 1.83398 R7 2.54717 0.00146 0.00000 0.00237 0.00237 2.54954 R8 2.54392 -0.00253 0.00000 -0.00471 -0.00471 2.53921 R9 2.71738 0.00199 0.00000 0.00499 0.00499 2.72236 R10 2.49112 0.00031 0.00000 0.00054 0.00054 2.49166 R11 2.56333 -0.00007 0.00000 0.00013 0.00013 2.56346 R12 2.48332 0.00385 0.00000 0.00618 0.00618 2.48950 R13 2.45687 0.00039 0.00000 0.00061 0.00061 2.45748 R14 2.60013 0.00023 0.00000 0.00051 0.00051 2.60064 R15 2.18950 0.00131 0.00000 0.00102 0.00102 2.19052 R16 2.03510 0.00036 0.00000 0.00098 0.00098 2.03607 R17 2.03633 -0.00011 0.00000 -0.00030 -0.00030 2.03603 R18 2.92365 -0.00011 0.00000 -0.00039 -0.00039 2.92326 R19 2.05484 -0.00054 0.00000 -0.00154 -0.00154 2.05330 R20 2.05564 -0.00025 0.00000 -0.00071 -0.00071 2.05493 R21 2.95115 -0.00068 0.00000 -0.00253 -0.00253 2.94861 R22 2.86662 0.00065 0.00000 0.00212 0.00212 2.86874 R23 2.88938 -0.00002 0.00000 -0.00007 -0.00007 2.88931 R24 2.83258 -0.00015 0.00000 -0.00046 -0.00046 2.83212 R25 2.06074 -0.00048 0.00000 -0.00138 -0.00138 2.05936 R26 2.05591 0.00017 0.00000 0.00050 0.00050 2.05640 R27 2.05753 -0.00032 0.00000 -0.00092 -0.00092 2.05660 R28 2.05704 0.00007 0.00000 0.00021 0.00021 2.05725 R29 2.58322 0.00019 0.00000 0.00037 0.00037 2.58358 R30 2.03334 0.00018 0.00000 0.00048 0.00048 2.03382 R31 2.77040 -0.00020 0.00000 -0.00056 -0.00056 2.76984 R32 2.69879 -0.00073 0.00000 -0.00178 -0.00178 2.69701 R33 2.64111 0.00082 0.00000 0.00177 0.00177 2.64288 R34 2.64014 0.00098 0.00000 0.00211 0.00211 2.64225 R35 2.61006 -0.00016 0.00000 -0.00032 -0.00032 2.60973 R36 2.04337 -0.00028 0.00000 -0.00077 -0.00077 2.04260 R37 2.64153 0.00086 0.00000 0.00189 0.00189 2.64342 R38 2.04157 -0.00005 0.00000 -0.00014 -0.00014 2.04143 R39 2.63946 0.00071 0.00000 0.00155 0.00155 2.64101 R40 2.61238 -0.00030 0.00000 -0.00062 -0.00062 2.61176 R41 2.04165 0.00001 0.00000 0.00003 0.00003 2.04168 R42 2.04076 -0.00006 0.00000 -0.00018 -0.00018 2.04059 R43 2.62798 0.00062 0.00000 0.00133 0.00133 2.62931 R44 2.62573 0.00027 0.00000 0.00060 0.00060 2.62633 R45 2.61305 -0.00003 0.00000 -0.00008 -0.00008 2.61297 R46 2.03738 -0.00006 0.00000 -0.00017 -0.00017 2.03722 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00003 -0.00003 2.62200 R49 2.04021 0.00005 0.00000 0.00015 0.00015 2.04036 R50 2.60774 0.00040 0.00000 0.00084 0.00084 2.60858 R51 2.04088 -0.00009 0.00000 -0.00024 -0.00024 2.04065 A1 1.56068 0.00013 0.00000 0.00021 0.00021 1.56088 A2 1.86474 -0.00104 0.00000 -0.00650 -0.00650 1.85824 A3 1.91596 -0.00054 0.00000 -0.00285 -0.00286 1.91311 A4 2.11967 0.00121 0.00000 0.00517 0.00517 2.12484 A5 2.24492 -0.00067 0.00000 -0.00239 -0.00239 2.24253 A6 1.78092 0.00198 0.00000 0.00751 0.00752 1.78844 A7 1.78368 0.00082 0.00000 0.00473 0.00473 1.78842 A8 1.95956 -0.00084 0.00000 -0.00306 -0.00306 1.95651 A9 2.01601 -0.00204 0.00000 -0.00844 -0.00844 2.00757 A10 2.11951 0.00104 0.00000 0.00436 0.00436 2.12387 A11 2.14763 0.00100 0.00000 0.00409 0.00409 2.15172 A12 1.92816 -0.00023 0.00000 -0.00095 -0.00095 1.92721 A13 2.13674 -0.00007 0.00000 -0.00070 -0.00070 2.13604 A14 2.21824 0.00030 0.00000 0.00162 0.00162 2.21986 A15 1.97405 -0.00093 0.00000 -0.00397 -0.00397 1.97008 A16 1.88671 0.00004 0.00000 -0.00130 -0.00130 1.88541 A17 1.87851 0.00048 0.00000 0.00327 0.00328 1.88178 A18 1.92570 0.00056 0.00000 0.00322 0.00322 1.92891 A19 1.89643 0.00016 0.00000 0.00109 0.00110 1.89753 A20 1.90079 -0.00032 0.00000 -0.00234 -0.00234 1.89846 A21 1.92038 -0.00025 0.00000 -0.00491 -0.00493 1.91546 A22 1.92719 -0.00033 0.00000 -0.00395 -0.00399 1.92320 A23 1.86251 0.00046 0.00000 0.00616 0.00617 1.86868 A24 1.90328 -0.00005 0.00000 -0.00255 -0.00257 1.90071 A25 1.93791 -0.00016 0.00000 0.00053 0.00054 1.93845 A26 1.91250 0.00034 0.00000 0.00486 0.00486 1.91736 A27 1.93822 0.00041 0.00000 0.00060 0.00058 1.93880 A28 1.91928 -0.00105 0.00000 -0.00830 -0.00829 1.91098 A29 1.87950 0.00034 0.00000 0.00441 0.00441 1.88391 A30 1.91685 0.00036 0.00000 0.00008 0.00007 1.91692 A31 1.91403 -0.00037 0.00000 -0.00032 -0.00032 1.91371 A32 1.89514 0.00031 0.00000 0.00369 0.00370 1.89884 A33 1.91373 0.00034 0.00000 0.00282 0.00282 1.91654 A34 1.93112 -0.00043 0.00000 -0.00377 -0.00377 1.92735 A35 1.92708 0.00016 0.00000 0.00137 0.00137 1.92845 A36 1.90100 -0.00005 0.00000 -0.00105 -0.00104 1.89995 A37 1.89441 -0.00002 0.00000 0.00199 0.00198 1.89639 A38 1.89587 -0.00000 0.00000 -0.00133 -0.00133 1.89454 A39 1.98504 0.00042 0.00000 0.00174 0.00174 1.98677 A40 2.14216 0.00101 0.00000 0.00401 0.00401 2.14617 A41 2.15597 -0.00143 0.00000 -0.00573 -0.00573 2.15024 A42 1.92917 -0.00013 0.00000 -0.00070 -0.00071 1.92846 A43 2.11098 -0.00022 0.00000 -0.00137 -0.00138 2.10960 A44 2.24270 0.00035 0.00000 0.00218 0.00218 2.24487 A45 1.99028 0.00043 0.00000 0.00181 0.00181 1.99209 A46 2.08533 -0.00011 0.00000 -0.00049 -0.00049 2.08484 A47 2.20752 -0.00032 0.00000 -0.00132 -0.00132 2.20620 A48 2.11673 -0.00040 0.00000 -0.00162 -0.00162 2.11511 A49 2.09139 -0.00007 0.00000 -0.00034 -0.00034 2.09106 A50 2.07506 0.00047 0.00000 0.00196 0.00196 2.07702 A51 2.10858 -0.00026 0.00000 -0.00102 -0.00102 2.10756 A52 2.09496 0.00035 0.00000 0.00190 0.00190 2.09686 A53 2.07946 -0.00009 0.00000 -0.00084 -0.00084 2.07863 A54 2.09217 -0.00051 0.00000 -0.00212 -0.00212 2.09005 A55 2.10305 -0.00026 0.00000 -0.00213 -0.00213 2.10092 A56 2.08792 0.00077 0.00000 0.00426 0.00426 2.09218 A57 2.09470 -0.00034 0.00000 -0.00145 -0.00145 2.09324 A58 2.09839 -0.00067 0.00000 -0.00275 -0.00275 2.09564 A59 2.09010 0.00101 0.00000 0.00420 0.00420 2.09430 A60 2.09331 -0.00070 0.00000 -0.00307 -0.00307 2.09024 A61 2.08816 0.00076 0.00000 0.00405 0.00405 2.09221 A62 2.10172 -0.00005 0.00000 -0.00099 -0.00099 2.10073 A63 2.10710 -0.00001 0.00000 0.00006 0.00006 2.10715 A64 2.07833 0.00039 0.00000 0.00239 0.00239 2.08073 A65 2.09773 -0.00039 0.00000 -0.00245 -0.00245 2.09528 A66 2.10060 0.00072 0.00000 0.00280 0.00280 2.10340 A67 2.13658 -0.00019 0.00000 -0.00081 -0.00081 2.13576 A68 2.04600 -0.00053 0.00000 -0.00199 -0.00199 2.04401 A69 2.09019 0.00005 0.00000 0.00027 0.00026 2.09045 A70 2.08740 0.00029 0.00000 0.00189 0.00188 2.08928 A71 2.10555 -0.00035 0.00000 -0.00209 -0.00210 2.10344 A72 2.07184 -0.00045 0.00000 -0.00173 -0.00173 2.07011 A73 2.07432 0.00004 0.00000 0.00020 0.00019 2.07452 A74 2.13702 0.00041 0.00000 0.00154 0.00154 2.13855 A75 2.06503 -0.00028 0.00000 -0.00136 -0.00136 2.06367 A76 2.09480 0.00047 0.00000 0.00277 0.00277 2.09757 A77 2.12333 -0.00020 0.00000 -0.00140 -0.00140 2.12193 A78 2.07739 0.00002 0.00000 0.00014 0.00013 2.07753 A79 2.12432 -0.00025 0.00000 -0.00152 -0.00152 2.12280 A80 2.08146 0.00022 0.00000 0.00139 0.00139 2.08285 A81 2.07659 -0.00037 0.00000 -0.00157 -0.00157 2.07502 A82 2.05562 0.00005 0.00000 0.00010 0.00010 2.05572 A83 2.15071 0.00032 0.00000 0.00142 0.00142 2.15213 A84 3.13958 0.00008 0.00000 0.00479 0.00479 3.14437 A85 3.14421 -0.00010 0.00000 -0.00560 -0.00560 3.13861 D1 -0.00065 -0.00002 0.00000 -0.00148 -0.00148 -0.00213 D2 3.13545 0.00005 0.00000 0.00381 0.00383 3.13928 D3 0.00628 0.00001 0.00000 0.00105 0.00105 0.00733 D4 -3.10944 -0.00008 0.00000 -0.00278 -0.00278 -3.11221 D5 1.14841 0.00056 0.00000 0.03602 0.03603 1.18444 D6 -0.95341 0.00100 0.00000 0.04490 0.04488 -0.90853 D7 -3.03071 0.00050 0.00000 0.03759 0.03759 -2.99312 D8 0.00644 0.00002 0.00000 0.00066 0.00066 0.00710 D9 3.07641 -0.00004 0.00000 -0.00052 -0.00053 3.07589 D10 -0.00874 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-0.00064 0.00968 D29 3.14081 -0.00000 0.00000 -0.00011 -0.00010 3.14070 D30 1.20655 0.00049 0.00000 0.03438 0.03438 1.24093 D31 -2.96044 -0.00012 0.00000 0.02481 0.02481 -2.93563 D32 -0.85144 0.00018 0.00000 0.02952 0.02953 -0.82192 D33 -2.96093 0.00031 0.00000 0.03228 0.03228 -2.92865 D34 -0.84474 -0.00030 0.00000 0.02271 0.02271 -0.82203 D35 1.26426 -0.00000 0.00000 0.02743 0.02743 1.29168 D36 -0.87818 0.00035 0.00000 0.03202 0.03202 -0.84617 D37 1.23800 -0.00025 0.00000 0.02245 0.02245 1.26046 D38 -2.93618 0.00005 0.00000 0.02716 0.02716 -2.90902 D39 -0.96035 -0.00048 0.00000 -0.04002 -0.04001 -1.00037 D40 1.16495 -0.00047 0.00000 -0.04514 -0.04513 1.11982 D41 -3.05618 -0.00048 0.00000 -0.04276 -0.04275 -3.09893 D42 -3.07239 0.00007 0.00000 -0.02983 -0.02983 -3.10223 D43 -0.94709 0.00009 0.00000 -0.03495 -0.03495 -0.98204 D44 1.11497 0.00007 0.00000 -0.03257 -0.03258 1.08239 D45 1.08631 0.00009 0.00000 -0.03192 -0.03192 1.05439 D46 -3.07157 0.00011 0.00000 -0.03704 -0.03704 -3.10861 D47 -1.00951 0.00009 0.00000 -0.03466 -0.03466 -1.04417 D48 0.06410 0.00021 0.00000 0.02588 0.02589 0.08999 D49 -3.07967 0.00018 0.00000 0.02378 0.02378 -3.05589 D50 2.15691 0.00010 0.00000 0.02403 0.02403 2.18094 D51 -0.98687 0.00006 0.00000 0.02192 0.02192 -0.96494 D52 -2.02273 0.00016 0.00000 0.02438 0.02437 -1.99835 D53 1.11669 0.00012 0.00000 0.02227 0.02226 1.13895 D54 1.01117 -0.00026 0.00000 0.00265 0.00265 1.01382 D55 3.10837 -0.00037 0.00000 0.00079 0.00078 3.10915 D56 -1.07535 -0.00055 0.00000 -0.00243 -0.00244 -1.07778 D57 -1.11555 0.00055 0.00000 0.01266 0.01266 -1.10289 D58 0.98165 0.00044 0.00000 0.01079 0.01079 0.99244 D59 3.08112 0.00026 0.00000 0.00757 0.00757 3.08869 D60 3.08635 0.00018 0.00000 0.00828 0.00828 3.09463 D61 -1.09964 0.00007 0.00000 0.00641 0.00641 -1.09323 D62 0.99983 -0.00012 0.00000 0.00319 0.00319 1.00302 D63 2.30278 0.00008 0.00000 0.01654 0.01653 2.31931 D64 -0.84485 0.00016 0.00000 0.02238 0.02237 -0.82248 D65 -1.84243 0.00013 0.00000 0.01187 0.01188 -1.83055 D66 1.29313 0.00022 0.00000 0.01771 0.01771 1.31084 D67 0.25040 0.00009 0.00000 0.01378 0.01379 0.26419 D68 -2.89723 0.00017 0.00000 0.01962 0.01962 -2.87761 D69 -0.01062 -0.00001 0.00000 -0.00049 -0.00049 -0.01111 D70 -3.14018 -0.00002 0.00000 -0.00108 -0.00108 -3.14126 D71 3.10262 0.00007 0.00000 0.00364 0.00364 3.10626 D72 -0.02694 0.00007 0.00000 0.00304 0.00305 -0.02389 D73 2.88011 0.00009 0.00000 0.00689 0.00689 2.88700 D74 -0.26209 0.00010 0.00000 0.00742 0.00743 -0.25467 D75 -0.27411 0.00009 0.00000 0.00753 0.00753 -0.26658 D76 2.86688 0.00010 0.00000 0.00806 0.00806 2.87494 D77 3.13005 0.00003 0.00000 0.00162 0.00162 3.13167 D78 -0.03216 0.00009 0.00000 0.00432 0.00432 -0.02784 D79 -0.01094 0.00002 0.00000 0.00109 0.00109 -0.00985 D80 3.11003 0.00008 0.00000 0.00379 0.00379 3.11382 D81 -3.13320 -0.00004 0.00000 -0.00200 -0.00200 -3.13520 D82 0.00074 -0.00004 0.00000 -0.00167 -0.00167 -0.00093 D83 0.00780 -0.00003 0.00000 -0.00147 -0.00147 0.00632 D84 -3.14145 -0.00003 0.00000 -0.00114 -0.00114 3.14059 D85 0.00616 0.00001 0.00000 0.00027 0.00027 0.00643 D86 3.13793 0.00002 0.00000 0.00098 0.00098 3.13891 D87 -3.11500 -0.00006 0.00000 -0.00243 -0.00243 -3.11742 D88 0.01678 -0.00004 0.00000 -0.00172 -0.00172 0.01506 D89 3.14086 -0.00003 0.00000 -0.00119 -0.00119 3.13967 D90 0.00188 -0.00003 0.00000 -0.00129 -0.00129 0.00059 D91 0.00900 -0.00004 0.00000 -0.00185 -0.00185 0.00715 D92 -3.12998 -0.00004 0.00000 -0.00195 -0.00195 -3.13194 D93 3.13923 0.00002 0.00000 0.00081 0.00081 3.14004 D94 0.00003 0.00004 0.00000 0.00160 0.00160 0.00163 D95 -0.00497 0.00002 0.00000 0.00092 0.00092 -0.00406 D96 3.13901 0.00004 0.00000 0.00170 0.00170 3.14072 D97 0.00007 0.00001 0.00000 0.00047 0.00047 0.00055 D98 -3.13378 0.00000 0.00000 0.00012 0.00012 -3.13366 D99 3.13925 -0.00001 0.00000 -0.00031 -0.00031 3.13894 D100 0.00540 -0.00002 0.00000 -0.00067 -0.00066 0.00473 D101 3.13456 -0.00003 0.00000 -0.00158 -0.00158 3.13298 D102 -0.01707 0.00014 0.00000 0.00562 0.00562 -0.01144 D103 -0.00496 0.00000 0.00000 0.00042 0.00042 -0.00454 D104 3.12660 0.00017 0.00000 0.00761 0.00762 3.13422 D105 0.03258 0.00005 0.00000 0.00282 0.00282 0.03541 D106 -3.13462 0.00000 0.00000 0.00056 0.00056 -3.13406 D107 -3.11112 0.00002 0.00000 0.00079 0.00079 -3.11033 D108 0.00486 -0.00003 0.00000 -0.00147 -0.00147 0.00339 D109 -3.13947 -0.00002 0.00000 -0.00092 -0.00092 -3.14039 D110 -0.00047 0.00002 0.00000 0.00093 0.00093 0.00046 D111 0.01227 -0.00019 0.00000 -0.00822 -0.00821 0.00406 D112 -3.13192 -0.00015 0.00000 -0.00637 -0.00636 -3.13828 D113 -3.13798 0.00002 0.00000 0.00061 0.00061 -3.13737 D114 -0.00493 0.00007 0.00000 0.00290 0.00290 -0.00203 D115 0.00621 -0.00003 0.00000 -0.00124 -0.00124 0.00497 D116 3.13925 0.00002 0.00000 0.00105 0.00105 3.14030 D117 -0.00627 0.00000 0.00000 0.00021 0.00021 -0.00606 D118 3.12993 0.00003 0.00000 0.00136 0.00135 3.13129 D119 -3.13916 -0.00005 0.00000 -0.00214 -0.00214 -3.14130 D120 -0.00296 -0.00002 0.00000 -0.00100 -0.00099 -0.00396 D121 3.11709 -0.00003 0.00000 -0.00109 -0.00109 3.11599 D122 0.00082 0.00002 0.00000 0.00117 0.00117 0.00198 D123 -0.01925 -0.00005 0.00000 -0.00220 -0.00220 -0.02145 D124 -3.13552 -0.00000 0.00000 0.00006 0.00006 -3.13546 Item Value Threshold Converged? Maximum Force 0.003854 0.000002 NO RMS Force 0.000574 0.000001 NO Maximum Displacement 0.213299 0.000006 NO RMS Displacement 0.050775 0.000004 NO Predicted change in Energy=-2.434533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.924382 8.053232 6.698625 2 9 0 -1.690746 11.056158 3.019613 3 9 0 2.336490 9.147427 -0.047076 4 8 0 1.146021 8.318409 4.515124 5 7 0 1.055304 11.283082 4.998807 6 7 0 2.320499 11.079668 5.420872 7 7 0 2.182966 12.986273 4.221761 8 7 0 -0.483398 7.329968 6.502630 9 7 0 3.614515 4.041849 12.001343 10 6 0 2.955384 12.127060 4.932591 11 6 0 0.995808 12.418418 4.282578 12 6 0 0.011068 10.321042 5.242559 13 6 0 0.039193 9.137646 4.246689 14 6 0 -1.282820 8.321928 4.393479 15 6 0 -1.283650 7.104634 3.468331 16 6 0 -1.441848 7.879195 5.816427 17 6 0 -2.177975 7.333508 8.061588 18 6 0 -0.877129 7.017617 7.783780 19 6 0 2.850753 4.546878 11.290505 20 6 0 0.079871 6.388863 8.698770 21 6 0 -0.165440 6.329002 10.074336 22 6 0 0.736984 5.724108 10.926938 23 6 0 1.914332 5.170856 10.412632 24 6 0 2.173977 5.232177 9.040770 25 6 0 1.261875 5.836304 8.196224 26 6 0 0.185355 9.630033 2.818147 27 6 0 1.218945 9.163119 2.012174 28 6 0 1.331614 9.614223 0.709971 29 6 0 0.449215 10.525425 0.159824 30 6 0 -0.581949 11.003482 0.955639 31 6 0 -0.691514 10.549274 2.254560 32 1 0 4.008688 12.279411 5.100593 33 1 0 0.078148 12.779574 3.848644 34 1 0 0.977241 7.900888 5.374812 35 1 0 -2.113055 8.978924 4.135310 36 1 0 -2.730805 7.165775 8.969642 37 1 0 -1.060959 6.772962 10.485778 38 1 0 0.542478 5.683529 11.988786 39 1 0 3.084311 4.804955 8.645732 40 1 0 1.454326 5.879789 7.134571 41 1 0 1.927402 8.454122 2.409163 42 1 0 0.573609 10.852903 -0.861477 43 1 0 -1.296337 11.723381 0.584828 44 1 0 -0.942442 10.839491 5.191146 45 1 0 0.144575 9.932996 6.249577 46 1 0 -0.428120 6.470557 3.692385 47 1 0 -2.195373 6.525801 3.602965 48 1 0 -1.222364 7.417098 2.427289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906583 0.000000 3 F 8.624298 5.409849 0.000000 4 O 4.626681 4.216524 4.787291 0.000000 5 N 5.399928 3.392564 5.627024 3.005240 0.000000 6 N 6.188761 4.675113 5.799333 3.134379 1.349161 7 N 7.520290 4.491787 5.743107 4.790644 2.185470 8 N 2.553415 5.241525 7.358911 2.753580 4.500689 9 N 9.325620 12.570513 13.147801 8.968049 10.393293 10 C 7.367944 5.137396 5.835951 4.237203 2.080141 11 C 6.345079 3.266253 5.589518 4.109345 1.343693 12 C 3.984967 2.894487 5.896202 2.414088 1.440613 13 C 3.996339 2.859911 4.869711 1.402953 2.490193 14 C 2.842644 3.087058 5.787865 2.431888 3.821215 15 C 3.745216 3.997702 5.443941 2.910726 5.027176 16 C 1.733918 4.239954 7.089775 2.929738 4.300083 17 C 1.712540 6.286256 9.456274 4.959474 5.952634 18 C 2.537973 6.298339 8.728444 4.058239 5.448354 19 C 8.168969 11.463141 12.246234 7.939543 9.390716 20 C 3.974449 7.561188 9.444143 4.728924 6.212454 21 C 4.688300 8.627959 10.800285 6.048348 7.196814 22 C 6.058799 9.841261 11.606313 6.928857 8.133035 23 C 6.746487 10.113857 11.198072 6.728892 8.210161 24 C 6.279909 9.225463 9.896693 5.573418 7.362225 25 C 4.968131 7.922257 8.948202 4.441257 6.319300 26 C 5.216788 2.365201 3.615217 2.350100 2.871352 27 C 6.353097 3.614531 2.343003 2.642653 3.666197 28 C 7.510938 4.067958 1.341936 4.024024 4.610375 29 C 7.762011 3.611025 2.345953 4.932048 4.935296 30 C 6.868251 2.343544 3.601064 4.781782 4.371039 31 C 5.564678 1.356725 4.053580 3.669256 3.334777 32 H 8.275371 6.189538 6.253325 4.922111 3.118575 33 H 6.282984 2.605080 5.785260 4.635358 2.125370 34 H 4.122906 4.756138 5.726979 0.970502 3.403926 35 H 2.843544 2.395418 6.108944 3.346957 4.011642 36 H 2.445929 7.184682 10.531174 6.016733 6.859619 37 H 4.410665 8.630528 11.319087 6.550410 7.411248 38 H 6.754289 10.691048 12.652235 7.947483 8.970942 39 H 7.102600 9.671191 9.745830 5.758754 7.706041 40 H 4.907850 7.322511 7.939252 3.592133 5.823770 41 H 6.488452 4.498248 2.584789 2.250343 3.933170 42 H 8.788017 4.497941 2.584502 5.971529 5.895763 43 H 7.314304 2.555175 4.498030 5.745100 5.020686 44 H 3.736820 2.307046 6.407296 3.342834 2.055421 45 H 3.626798 3.881052 6.713378 2.572569 2.053432 46 H 4.215882 4.803601 5.365843 2.563080 5.202662 47 H 3.528118 4.595551 6.382280 3.900050 5.928491 48 H 4.641750 3.716583 4.667114 3.283392 5.171683 6 7 8 9 10 6 N 0.000000 7 N 2.256529 0.000000 8 N 4.805444 6.656249 0.000000 9 N 9.721522 11.940433 7.605292 0.000000 10 C 1.318531 1.356523 6.107563 10.759756 0.000000 11 C 2.200629 1.317385 5.745346 11.687765 2.085028 12 C 2.437372 3.586451 3.283108 9.904254 3.467964 13 C 3.217844 4.405487 2.937698 9.944080 4.232166 14 C 4.652373 5.813542 2.464057 10.009123 5.721192 15 C 5.709922 6.868680 3.146132 10.304609 6.733367 16 C 4.955275 6.462544 1.300443 8.862574 6.177472 17 C 6.422100 8.106530 2.302597 7.740131 7.688962 18 C 5.684050 7.594538 1.376202 6.842360 6.994557 19 C 8.798359 11.028893 6.464201 1.159171 9.894098 20 C 6.145624 8.245754 2.454788 5.376725 7.441747 21 C 7.099539 9.169891 3.722918 4.820008 8.354314 22 C 7.842596 9.989460 4.862367 3.502075 9.047170 23 C 7.745754 9.973956 5.069417 2.586365 8.916468 24 C 6.878829 9.129564 4.231374 3.501003 8.063941 25 C 6.026288 8.232061 2.853993 4.820157 7.286487 26 C 3.665305 4.150293 4.394649 11.283529 4.287082 27 C 4.062733 4.519748 5.140293 11.478225 4.508769 28 C 5.031701 4.942489 6.485907 12.796800 5.175084 29 C 5.611373 5.055788 7.163232 13.866415 5.623648 30 C 5.326191 4.716330 6.653836 13.714307 5.439788 31 C 4.402166 4.251056 5.334167 12.485521 4.791776 32 H 2.095696 2.145987 6.829461 10.753286 1.077444 33 H 3.223309 2.147604 6.087461 12.462754 3.143120 34 H 3.451248 5.352050 1.931680 8.109149 4.687125 35 H 5.071706 5.875553 3.313464 10.911198 6.019592 36 H 7.309447 8.975841 3.341250 7.695012 8.558322 37 H 7.458904 9.400329 4.063163 5.622808 8.696853 38 H 8.684306 10.786471 5.819029 3.483199 9.855511 39 H 7.096137 9.344405 4.867969 3.481892 8.210801 40 H 5.543083 7.714759 2.501429 5.632931 6.791928 41 H 4.014773 4.887864 4.881818 10.692260 4.573281 42 H 6.524642 5.742875 8.231550 14.869086 6.392773 43 H 6.073153 5.189193 7.415074 14.610243 6.094516 44 H 3.279824 3.913637 3.774581 10.646716 4.113117 45 H 2.595430 4.193993 2.689636 8.934703 3.801186 46 H 5.637950 7.039359 2.939238 9.554073 6.706880 47 H 6.666003 7.828823 3.462023 10.509880 7.724785 48 H 5.909977 6.769942 4.142712 11.245008 6.775976 11 12 13 14 15 11 C 0.000000 12 C 2.508040 0.000000 13 C 3.417582 1.546925 0.000000 14 C 4.688889 2.528150 1.560340 0.000000 15 C 5.839112 3.894800 2.547330 1.528955 0.000000 16 C 5.375816 2.898776 2.498250 1.498694 2.477605 17 C 7.085910 4.654480 4.766990 3.902985 4.685105 18 C 6.703354 4.261374 4.224355 3.655126 4.335427 19 C 10.701075 8.830766 8.865403 8.882927 9.209875 20 C 7.529757 5.235663 5.232446 4.912148 5.452432 21 C 8.483746 6.270056 6.472390 6.123106 6.744724 22 C 9.435480 7.346490 7.534247 7.315351 7.849817 23 C 9.536687 7.541650 7.567722 7.508744 7.886057 24 C 8.698881 6.708288 6.541652 6.564550 6.820070 25 C 7.662352 5.513759 5.290807 5.207175 5.517366 26 C 3.252151 2.526983 1.518071 2.519592 2.993051 27 C 3.975110 3.638014 2.526959 3.554862 3.552567 28 C 4.554097 4.773657 3.795505 4.698247 4.554799 29 C 4.569386 5.105678 4.335494 5.077320 5.064667 30 C 3.944602 4.381219 3.833820 4.415960 4.691165 31 C 3.233205 3.077962 2.548569 3.144151 3.699920 32 H 3.125047 4.453800 5.133882 6.645430 7.579673 33 H 1.077420 2.826991 3.663823 4.692514 5.848425 34 H 4.647730 2.609239 1.918897 2.499633 3.062730 35 H 4.638625 2.745757 2.160965 1.089765 2.155398 36 H 7.965330 5.600422 5.819575 4.937066 5.688798 37 H 8.636038 6.421016 6.762270 6.290041 7.028809 38 H 10.244505 8.203688 8.492602 8.245092 8.829068 39 H 9.020187 7.173118 6.884514 7.037228 7.153536 40 H 7.148271 5.038595 4.577783 4.579257 4.736884 41 H 4.482543 3.896904 2.721955 3.776309 3.640578 42 H 5.393551 6.152934 5.414893 6.121007 6.020479 43 H 4.405719 5.036896 4.677487 5.106455 5.444959 44 H 2.659947 1.086560 2.179882 2.662753 4.127187 45 H 3.281920 1.087423 2.157602 2.842199 4.216016 46 H 6.144343 4.173987 2.763874 2.156297 1.088202 47 H 6.735611 4.686204 3.497056 2.164195 1.088308 48 H 5.777160 4.228474 2.803930 2.165242 1.088649 16 17 18 19 20 16 C 0.000000 17 C 2.424954 0.000000 18 C 2.220743 1.367174 0.000000 19 C 7.713384 6.593885 5.683201 0.000000 20 C 3.583939 2.529076 1.465738 4.217556 0.000000 21 C 4.707665 3.018358 2.495464 3.708429 1.398550 22 C 5.958945 4.392879 3.762707 2.446645 2.416283 23 C 6.302709 5.191478 4.256012 1.427198 2.790360 24 C 5.520623 4.930910 3.751942 2.447237 2.416644 25 C 4.140889 3.753974 2.478094 3.709680 1.398217 26 C 3.834436 6.192981 5.710612 10.233458 6.715508 27 C 4.816702 7.175092 6.504470 10.490944 7.328340 28 C 6.064512 8.459619 7.852368 11.829348 8.705788 29 C 6.525014 8.917865 8.496387 12.860889 9.495324 30 C 5.841905 8.155398 7.911875 12.660199 9.038186 31 C 4.514334 6.802373 6.563484 11.411604 7.709209 32 H 7.041496 8.456018 7.665323 9.972357 7.942358 33 H 5.495113 7.245593 7.042584 11.438790 8.022775 34 H 2.459163 4.182830 3.165751 7.053712 3.760345 35 H 2.118036 4.257612 4.322681 9.771348 5.687048 36 H 3.480395 1.076252 2.205524 6.587777 2.928628 37 H 4.813695 2.727386 2.719272 4.572146 2.154627 38 H 6.845182 5.054324 4.634345 2.666027 3.396425 39 H 6.159711 5.867407 4.618641 2.667580 3.396799 40 H 3.758052 4.020730 2.674286 4.582406 2.143596 41 H 4.826161 7.075295 6.230204 9.746659 6.872978 42 H 7.582836 9.978900 9.568413 13.878833 10.562659 43 H 6.493732 8.714941 8.610740 13.539278 9.807502 44 H 3.066551 4.696583 4.618737 9.549213 5.758180 45 H 2.631056 3.928735 3.449216 7.857775 4.308552 46 H 2.742892 4.785040 4.152155 8.496057 5.032755 47 H 2.701646 4.531226 4.411220 9.406264 5.582358 48 H 3.427530 5.715374 5.382449 10.167843 6.487261 21 22 23 24 25 21 C 0.000000 22 C 1.381012 0.000000 23 C 2.404411 1.398837 0.000000 24 C 2.782832 2.421688 1.397563 0.000000 25 C 2.409831 2.782965 2.404368 1.382084 0.000000 26 C 7.979483 9.017374 8.974955 7.875074 6.668957 27 C 8.657205 9.567241 9.326812 8.109596 7.022252 28 C 10.036194 10.948653 10.687596 9.450615 8.385793 29 C 10.783567 11.792633 11.659247 10.481626 9.339807 30 C 10.255481 11.359497 11.387961 10.308852 9.084355 31 C 8.901480 10.026613 10.112959 9.084889 7.831423 32 H 8.807317 9.360681 9.117875 8.279775 7.657777 33 H 8.968192 10.015783 10.215189 9.397546 8.277178 34 H 5.085476 5.968433 5.806104 4.689716 3.507690 35 H 6.788765 8.052500 8.374127 7.515338 6.144692 36 H 2.915757 4.234970 5.257301 5.272641 4.278688 37 H 1.080897 2.127748 3.380007 3.863531 3.393367 38 H 2.140771 1.080278 2.151529 3.399457 3.863211 39 H 3.863226 3.399808 2.150506 1.080409 2.141731 40 H 3.386392 3.862753 3.385244 2.137965 1.079831 41 H 8.225023 9.023445 8.650753 7.376987 6.386390 42 H 11.857651 12.856825 12.696013 11.498184 10.376991 43 H 10.974015 12.127856 12.240494 11.210787 9.956680 44 H 6.692816 7.866824 8.219397 7.481553 6.238701 45 H 5.264377 6.320079 6.568184 5.831546 4.671262 46 H 6.388923 7.365691 7.234503 6.075337 4.852106 47 H 6.785131 7.929818 8.068279 7.094675 5.790164 48 H 7.796048 8.885341 8.868493 7.749009 6.476956 26 27 28 29 30 26 C 0.000000 27 C 1.391370 0.000000 28 C 2.399702 1.382723 0.000000 29 C 2.817451 2.424781 1.382598 0.000000 30 C 2.438043 2.783240 2.377418 1.387500 0.000000 31 C 1.389796 2.372769 2.711664 2.385320 1.380401 32 H 5.181375 5.199258 5.792022 6.336996 6.315267 33 H 3.315573 4.213406 4.630539 4.338925 3.458281 34 H 3.186466 3.599859 4.982153 5.862005 5.620165 35 H 2.727920 3.955232 4.899214 4.976081 4.068591 36 H 7.239989 8.245986 9.524722 9.950511 9.141654 37 H 8.276999 9.094656 10.457704 11.089947 10.437926 38 H 9.990148 10.587632 11.970162 12.781901 12.300267 39 H 8.102226 8.153359 9.443374 10.567788 10.535688 40 H 5.857144 6.088893 7.432130 8.440337 8.281175 41 H 2.141206 1.078048 2.141974 3.396301 3.861193 42 H 3.896895 3.395541 2.139708 1.079709 2.158679 43 H 3.400769 3.862500 3.371992 2.159323 1.079864 44 H 2.892376 4.193767 5.172383 5.229680 4.253983 45 H 3.445019 4.438757 5.674321 6.126081 5.449730 46 H 3.335106 3.575727 4.676975 5.448914 5.297250 47 H 3.989995 4.598220 5.508848 5.903055 5.446201 48 H 2.651702 3.030000 3.781447 4.194910 3.929127 31 32 33 34 35 31 C 0.000000 32 H 5.760658 0.000000 33 H 2.847406 4.155321 0.000000 34 H 4.419804 5.332573 5.190293 0.000000 35 H 2.832666 7.021448 4.396418 3.499780 0.000000 36 H 7.790963 9.302666 8.101209 5.216589 5.199990 37 H 9.063662 9.220766 9.023774 5.616800 6.804529 38 H 10.952322 10.147289 10.808856 6.989303 8.921243 39 H 9.386220 8.324060 9.779756 4.972269 8.048512 40 H 7.086835 7.184497 7.765193 2.721985 5.597001 41 H 3.357422 5.119413 4.919490 3.162902 4.424963 42 H 3.376746 7.027160 5.113002 6.911485 5.974767 43 H 2.128930 6.988891 3.695571 6.536402 4.561249 44 H 2.961542 5.157059 2.570572 3.514869 2.438613 45 H 4.127832 4.664461 3.724499 2.363897 3.236862 46 H 4.332742 7.443864 6.331226 2.617527 3.054029 47 H 4.502013 8.592864 6.658749 3.885330 2.511570 48 H 3.181535 7.625782 5.698046 3.709475 2.479913 36 37 38 39 40 36 H 0.000000 37 H 2.289401 0.000000 38 H 4.693258 2.452939 0.000000 39 H 6.284423 4.943894 4.290551 0.000000 40 H 4.747270 4.284274 4.943014 2.468952 0.000000 41 H 8.148535 8.774298 10.067938 7.317763 5.401895 42 H 11.007496 12.168727 13.851089 11.544190 9.457501 43 H 9.650626 11.072075 13.035003 11.490555 9.198524 44 H 5.565201 6.677112 8.660071 8.035205 5.841237 45 H 4.829501 5.420750 7.152260 6.378120 4.350535 46 H 5.799580 6.829503 8.389979 6.296590 3.967525 47 H 5.431159 6.980050 8.861561 7.501058 5.119558 48 H 6.718701 8.085802 9.876343 8.002485 5.629075 41 42 43 44 45 41 H 0.000000 42 H 4.275979 0.000000 43 H 4.940520 2.519172 0.000000 44 H 4.654613 6.239619 4.703687 0.000000 45 H 4.484899 7.183132 6.113189 1.767375 0.000000 46 H 3.336117 6.398913 6.164647 4.647408 4.342315 47 H 4.705407 6.806050 6.077191 4.764460 4.908044 48 H 3.316138 5.083922 4.684465 4.407951 4.775788 46 47 48 46 H 0.000000 47 H 1.770376 0.000000 48 H 1.768397 1.767306 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2374729 0.0708387 0.0660448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.4951612692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.4552716675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.020046 -0.012747 0.014927 Rot= 1.000000 0.000397 0.000096 -0.000359 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2799 1517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2415 1390. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55576032 A.U. after 10 cycles NFock= 10 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 0.000743285 -0.000369797 -0.000348577 2 9 -0.000306386 -0.000705162 -0.000028216 3 9 0.000643455 -0.000319040 -0.000402748 4 8 0.002236949 0.001988036 -0.002863629 5 7 0.002051705 0.001403214 0.000110787 6 7 0.000175297 -0.001494152 0.000866561 7 7 0.000441631 0.001138351 -0.000424178 8 7 -0.001001693 -0.000686863 0.001582033 9 7 -0.000096498 -0.000135746 0.000142429 10 6 -0.002363019 -0.000207886 -0.000627312 11 6 -0.000152293 -0.000311318 0.000472167 12 6 -0.000520645 -0.000152056 0.000074466 13 6 -0.000062206 0.000002071 -0.000194160 14 6 0.000766830 -0.000161062 -0.000556927 15 6 -0.000262621 -0.000053318 -0.000128749 16 6 -0.001827634 0.001258116 -0.000144070 17 6 0.000349563 -0.000042470 -0.000120241 18 6 0.000049147 -0.000198686 0.000707126 19 6 0.000337830 0.000191621 -0.000215994 20 6 0.000143981 -0.000092824 -0.000006135 21 6 -0.000101634 0.000050699 -0.000197230 22 6 0.000319885 -0.000182681 0.000084571 23 6 -0.000450635 0.000053382 0.000061975 24 6 0.000289094 -0.000185985 0.000190841 25 6 -0.000340304 0.000292992 0.000053296 26 6 0.000074032 -0.000212585 0.000257757 27 6 -0.000169609 -0.000181504 0.000099148 28 6 -0.000948632 0.000481675 0.000741687 29 6 0.000378415 -0.000235575 -0.000285665 30 6 -0.000063080 -0.000019606 0.000189914 31 6 -0.000100253 0.000042924 0.000006167 32 1 -0.000181373 -0.000100925 -0.000010934 33 1 0.000304969 0.000199966 0.000059471 34 1 -0.000605368 -0.001473163 0.000967313 35 1 -0.000053163 0.000260178 -0.000252574 36 1 -0.000022869 0.000084777 -0.000098621 37 1 0.000031466 -0.000066935 -0.000015193 38 1 0.000000757 -0.000000393 -0.000069589 39 1 -0.000079451 0.000021319 0.000030513 40 1 0.000070046 -0.000091748 -0.000005875 41 1 0.000048927 -0.000101648 0.000046607 42 1 -0.000088561 0.000044897 0.000046795 43 1 0.000031535 0.000004661 -0.000027261 44 1 0.000451189 0.000433099 0.000089407 45 1 -0.000028591 -0.000000123 -0.000033960 46 1 0.000064316 0.000012137 0.000057291 47 1 -0.000058582 -0.000133977 -0.000003540 48 1 -0.000119203 -0.000046888 0.000123058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863629 RMS 0.000618018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222449 RMS 0.000521594 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.74D-05 DEPred=-2.43D-04 R= 2.36D-01 Trust test= 2.36D-01 RLast= 1.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00221 0.00329 0.00385 0.00654 0.00786 Eigenvalues --- 0.01001 0.01213 0.01322 0.01375 0.01542 Eigenvalues --- 0.01717 0.01731 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02232 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02292 0.02295 Eigenvalues --- 0.02298 0.02312 0.02317 0.02339 0.02392 Eigenvalues --- 0.02490 0.02547 0.02585 0.04229 0.04462 Eigenvalues --- 0.04735 0.05133 0.05422 0.05634 0.05692 Eigenvalues --- 0.05828 0.06587 0.07177 0.09563 0.12749 Eigenvalues --- 0.15320 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 0.16315 Eigenvalues --- 0.17116 0.17510 0.18359 0.21986 0.22147 Eigenvalues --- 0.22372 0.22835 0.23360 0.23490 0.23623 Eigenvalues --- 0.23805 0.24304 0.24551 0.24791 0.24967 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26469 0.27664 0.29494 0.29812 Eigenvalues --- 0.31099 0.31565 0.33385 0.34448 0.34900 Eigenvalues --- 0.34971 0.35027 0.35058 0.35084 0.35478 Eigenvalues --- 0.35827 0.35950 0.35956 0.35995 0.36005 Eigenvalues --- 0.36042 0.36220 0.36253 0.36295 0.36460 Eigenvalues --- 0.36638 0.39094 0.41252 0.42161 0.42919 Eigenvalues --- 0.43581 0.43808 0.44632 0.46072 0.46112 Eigenvalues --- 0.47176 0.47308 0.47450 0.47817 0.47937 Eigenvalues --- 0.48460 0.48812 0.48928 0.49664 0.52105 Eigenvalues --- 0.52644 0.53664 0.54548 0.56434 0.59282 Eigenvalues --- 0.62350 0.64715 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.08008665D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54028 0.45972 Iteration 1 RMS(Cart)= 0.09300075 RMS(Int)= 0.00136220 Iteration 2 RMS(Cart)= 0.00272745 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27663 -0.00067 0.00058 -0.00295 -0.00237 3.27426 R2 3.23623 0.00013 0.00097 -0.00295 -0.00198 3.23425 R3 2.56384 -0.00005 0.00127 -0.00407 -0.00280 2.56103 R4 2.53589 0.00082 -0.00215 0.00761 0.00546 2.54135 R5 2.65120 0.00062 -0.00201 0.00712 0.00512 2.65631 R6 1.83398 0.00160 -0.00120 0.00549 0.00428 1.83827 R7 2.54954 -0.00094 -0.00109 0.00249 0.00140 2.55094 R8 2.53921 0.00009 0.00216 -0.00673 -0.00457 2.53464 R9 2.72236 0.00054 -0.00229 0.00802 0.00572 2.72809 R10 2.49166 0.00001 -0.00025 0.00078 0.00053 2.49219 R11 2.56346 -0.00009 -0.00006 0.00008 0.00002 2.56348 R12 2.48950 -0.00050 -0.00284 0.00856 0.00572 2.49522 R13 2.45748 0.00112 -0.00028 0.00189 0.00161 2.45909 R14 2.60064 0.00021 -0.00023 0.00100 0.00076 2.60141 R15 2.19052 0.00008 -0.00047 0.00151 0.00105 2.19156 R16 2.03607 -0.00019 -0.00045 0.00112 0.00067 2.03675 R17 2.03603 -0.00022 0.00014 -0.00078 -0.00064 2.03539 R18 2.92326 0.00106 0.00018 0.00158 0.00176 2.92502 R19 2.05330 -0.00019 0.00071 -0.00254 -0.00184 2.05146 R20 2.05493 -0.00004 0.00033 -0.00109 -0.00076 2.05417 R21 2.94861 0.00125 0.00116 -0.00104 0.00012 2.94874 R22 2.86874 -0.00104 -0.00098 0.00117 0.00019 2.86893 R23 2.88931 0.00015 0.00003 0.00018 0.00021 2.88952 R24 2.83212 0.00175 0.00021 0.00237 0.00258 2.83470 R25 2.05936 0.00026 0.00064 -0.00160 -0.00096 2.05840 R26 2.05640 0.00006 -0.00023 0.00081 0.00058 2.05699 R27 2.05660 0.00012 0.00042 -0.00115 -0.00072 2.05588 R28 2.05725 -0.00014 -0.00010 0.00008 -0.00001 2.05723 R29 2.58358 -0.00047 -0.00017 -0.00003 -0.00020 2.58339 R30 2.03382 -0.00008 -0.00022 0.00057 0.00035 2.03417 R31 2.76984 0.00018 0.00026 -0.00053 -0.00027 2.76957 R32 2.69701 0.00009 0.00082 -0.00246 -0.00164 2.69537 R33 2.64288 -0.00006 -0.00081 0.00250 0.00168 2.64456 R34 2.64225 -0.00013 -0.00097 0.00292 0.00195 2.64419 R35 2.60973 0.00022 0.00015 -0.00022 -0.00007 2.60967 R36 2.04260 -0.00006 0.00036 -0.00122 -0.00086 2.04174 R37 2.64342 -0.00025 -0.00087 0.00244 0.00157 2.64499 R38 2.04143 -0.00007 0.00007 -0.00032 -0.00025 2.04118 R39 2.64101 -0.00014 -0.00071 0.00208 0.00136 2.64238 R40 2.61176 0.00024 0.00029 -0.00063 -0.00034 2.61142 R41 2.04168 -0.00009 -0.00001 -0.00010 -0.00011 2.04157 R42 2.04059 0.00001 0.00008 -0.00023 -0.00015 2.04043 R43 2.62931 -0.00038 -0.00061 0.00145 0.00084 2.63015 R44 2.62633 -0.00033 -0.00028 0.00045 0.00018 2.62651 R45 2.61297 -0.00023 0.00004 -0.00038 -0.00034 2.61262 R46 2.03722 0.00012 0.00008 -0.00006 0.00001 2.03723 R47 2.61273 -0.00011 0.00001 -0.00015 -0.00013 2.61260 R48 2.62200 0.00024 0.00002 0.00026 0.00027 2.62227 R49 2.04036 -0.00004 -0.00007 0.00015 0.00008 2.04044 R50 2.60858 -0.00004 -0.00039 0.00118 0.00079 2.60937 R51 2.04065 -0.00001 0.00011 -0.00036 -0.00025 2.04040 A1 1.56088 0.00077 -0.00010 0.00191 0.00182 1.56270 A2 1.85824 0.00022 0.00299 -0.00866 -0.00567 1.85257 A3 1.91311 0.00093 0.00131 -0.00207 -0.00075 1.91235 A4 2.12484 -0.00074 -0.00238 0.00592 0.00354 2.12838 A5 2.24253 -0.00019 0.00110 -0.00382 -0.00273 2.23980 A6 1.78844 -0.00153 -0.00346 0.00724 0.00378 1.79222 A7 1.78842 -0.00122 -0.00218 0.00404 0.00186 1.79028 A8 1.95651 0.00103 0.00140 -0.00186 -0.00046 1.95605 A9 2.00757 0.00166 0.00388 -0.00817 -0.00429 2.00328 A10 2.12387 -0.00090 -0.00200 0.00402 0.00201 2.12588 A11 2.15172 -0.00076 -0.00188 0.00415 0.00227 2.15399 A12 1.92721 0.00015 0.00044 -0.00103 -0.00059 1.92662 A13 2.13604 0.00021 0.00032 -0.00019 0.00013 2.13617 A14 2.21986 -0.00037 -0.00074 0.00114 0.00040 2.22026 A15 1.97008 0.00103 0.00182 -0.00299 -0.00117 1.96892 A16 1.88541 -0.00069 0.00060 -0.00299 -0.00239 1.88302 A17 1.88178 -0.00033 -0.00151 0.00226 0.00075 1.88253 A18 1.92891 0.00043 -0.00148 0.00853 0.00705 1.93596 A19 1.89753 -0.00060 -0.00050 -0.00141 -0.00191 1.89562 A20 1.89846 0.00012 0.00108 -0.00363 -0.00255 1.89590 A21 1.91546 -0.00029 0.00226 -0.00597 -0.00369 1.91177 A22 1.92320 0.00173 0.00183 0.00244 0.00429 1.92749 A23 1.86868 -0.00110 -0.00283 0.00276 -0.00008 1.86860 A24 1.90071 -0.00070 0.00118 -0.00436 -0.00316 1.89754 A25 1.93845 0.00143 -0.00025 0.00382 0.00357 1.94202 A26 1.91736 -0.00105 -0.00224 0.00145 -0.00079 1.91657 A27 1.93880 -0.00038 -0.00027 0.00333 0.00306 1.94186 A28 1.91098 0.00207 0.00381 -0.00099 0.00281 1.91380 A29 1.88391 -0.00077 -0.00203 0.00014 -0.00189 1.88202 A30 1.91692 -0.00058 -0.00003 0.00213 0.00209 1.91900 A31 1.91371 0.00048 0.00015 -0.00259 -0.00244 1.91127 A32 1.89884 -0.00082 -0.00170 -0.00218 -0.00388 1.89495 A33 1.91654 -0.00011 -0.00129 0.00367 0.00237 1.91892 A34 1.92735 0.00011 0.00173 -0.00512 -0.00338 1.92397 A35 1.92845 0.00002 -0.00063 0.00211 0.00147 1.92993 A36 1.89995 -0.00001 0.00048 -0.00164 -0.00116 1.89879 A37 1.89639 0.00006 -0.00091 0.00313 0.00221 1.89860 A38 1.89454 -0.00006 0.00061 -0.00214 -0.00152 1.89302 A39 1.98677 -0.00126 -0.00080 -0.00014 -0.00094 1.98584 A40 2.14617 -0.00096 -0.00184 0.00356 0.00171 2.14789 A41 2.15024 0.00222 0.00264 -0.00342 -0.00079 2.14945 A42 1.92846 0.00006 0.00032 -0.00114 -0.00081 1.92765 A43 2.10960 -0.00013 0.00063 -0.00230 -0.00166 2.10794 A44 2.24487 0.00006 -0.00100 0.00353 0.00253 2.24740 A45 1.99209 -0.00059 -0.00083 0.00123 0.00039 1.99248 A46 2.08484 0.00023 0.00022 -0.00016 0.00007 2.08490 A47 2.20620 0.00036 0.00061 -0.00107 -0.00046 2.20574 A48 2.11511 0.00005 0.00074 -0.00224 -0.00149 2.11362 A49 2.09106 0.00008 0.00015 -0.00032 -0.00017 2.09089 A50 2.07702 -0.00013 -0.00090 0.00256 0.00166 2.07868 A51 2.10756 0.00006 0.00047 -0.00134 -0.00088 2.10668 A52 2.09686 -0.00001 -0.00087 0.00274 0.00187 2.09873 A53 2.07863 -0.00004 0.00038 -0.00133 -0.00095 2.07768 A54 2.09005 0.00002 0.00098 -0.00305 -0.00208 2.08797 A55 2.10092 -0.00002 0.00098 -0.00314 -0.00216 2.09876 A56 2.09218 -0.00000 -0.00196 0.00620 0.00424 2.09642 A57 2.09324 0.00010 0.00067 -0.00187 -0.00120 2.09204 A58 2.09564 -0.00010 0.00126 -0.00421 -0.00295 2.09269 A59 2.09430 -0.00000 -0.00193 0.00608 0.00414 2.09845 A60 2.09024 -0.00001 0.00141 -0.00449 -0.00308 2.08716 A61 2.09221 0.00001 -0.00186 0.00590 0.00403 2.09624 A62 2.10073 0.00001 0.00045 -0.00141 -0.00095 2.09978 A63 2.10715 0.00007 -0.00003 0.00027 0.00024 2.10740 A64 2.08073 0.00007 -0.00110 0.00376 0.00265 2.08338 A65 2.09528 -0.00014 0.00113 -0.00403 -0.00290 2.09238 A66 2.10340 -0.00026 -0.00129 0.00352 0.00222 2.10562 A67 2.13576 -0.00009 0.00037 -0.00136 -0.00101 2.13476 A68 2.04401 0.00035 0.00092 -0.00220 -0.00130 2.04271 A69 2.09045 -0.00017 -0.00012 -0.00010 -0.00022 2.09023 A70 2.08928 0.00007 -0.00086 0.00289 0.00203 2.09131 A71 2.10344 0.00010 0.00097 -0.00277 -0.00180 2.10164 A72 2.07011 -0.00016 0.00080 -0.00290 -0.00210 2.06801 A73 2.07452 0.00003 -0.00009 0.00032 0.00023 2.07475 A74 2.13855 0.00013 -0.00071 0.00258 0.00187 2.14043 A75 2.06367 -0.00011 0.00062 -0.00214 -0.00152 2.06215 A76 2.09757 0.00016 -0.00127 0.00448 0.00320 2.10077 A77 2.12193 -0.00005 0.00064 -0.00230 -0.00166 2.12027 A78 2.07753 -0.00006 -0.00006 0.00012 0.00006 2.07759 A79 2.12280 -0.00001 0.00070 -0.00230 -0.00160 2.12120 A80 2.08285 0.00007 -0.00064 0.00219 0.00155 2.08440 A81 2.07502 -0.00028 0.00072 -0.00284 -0.00212 2.07289 A82 2.05572 0.00043 -0.00005 0.00119 0.00114 2.05685 A83 2.15213 -0.00014 -0.00065 0.00178 0.00113 2.15325 A84 3.14437 -0.00031 -0.00220 -0.00293 -0.00514 3.13923 A85 3.13861 0.00026 0.00257 0.00021 0.00279 3.14140 D1 -0.00213 0.00009 0.00068 0.00191 0.00259 0.00046 D2 3.13928 -0.00017 -0.00176 -0.00133 -0.00310 3.13618 D3 0.00733 -0.00007 -0.00048 -0.00123 -0.00172 0.00561 D4 -3.11221 -0.00003 0.00128 -0.00539 -0.00411 -3.11632 D5 1.18444 0.00027 -0.01656 0.07058 0.05401 1.23845 D6 -0.90853 0.00023 -0.02063 0.07820 0.05758 -0.85095 D7 -2.99312 0.00118 -0.01728 0.07345 0.05617 -2.93695 D8 0.00710 -0.00007 -0.00030 -0.00108 -0.00139 0.00571 D9 3.07589 -0.00002 0.00024 -0.00099 -0.00075 3.07514 D10 -0.00843 0.00001 -0.00014 0.00129 0.00115 -0.00729 D11 -3.13762 0.00008 -0.00160 0.00723 0.00563 -3.13199 D12 -3.07091 -0.00002 -0.00055 0.00066 0.00011 -3.07080 D13 0.08309 0.00005 -0.00201 0.00661 0.00460 0.08769 D14 -1.39694 0.00055 -0.00652 0.03302 0.02649 -1.37045 D15 2.74811 -0.00018 -0.00627 0.02628 0.02002 2.76813 D16 0.69922 0.00021 -0.00705 0.03094 0.02389 0.72311 D17 1.65700 0.00065 -0.00590 0.03333 0.02743 1.68442 D18 -0.48114 -0.00008 -0.00564 0.02659 0.02095 -0.46019 D19 -2.53003 0.00031 -0.00642 0.03125 0.02483 -2.50520 D20 -0.00374 0.00010 0.00064 0.00063 0.00127 -0.00247 D21 3.13013 0.00003 0.00034 -0.00036 -0.00001 3.13012 D22 -0.00108 -0.00009 -0.00072 0.00010 -0.00062 -0.00170 D23 -3.13481 -0.00002 -0.00042 0.00110 0.00069 -3.13413 D24 0.00565 0.00004 0.00047 -0.00080 -0.00033 0.00532 D25 3.13409 -0.00003 0.00203 -0.00711 -0.00508 3.12900 D26 -0.00373 -0.00009 -0.00068 -0.00202 -0.00270 -0.00643 D27 3.13805 0.00017 0.00178 0.00122 0.00299 3.14104 D28 0.00968 0.00003 0.00030 0.00105 0.00135 0.01103 D29 3.14070 0.00001 0.00005 0.00077 0.00081 3.14152 D30 1.24093 -0.00094 -0.01580 0.01507 -0.00074 1.24019 D31 -2.93563 0.00058 -0.01141 0.01171 0.00031 -2.93532 D32 -0.82192 -0.00028 -0.01357 0.01307 -0.00050 -0.82242 D33 -2.92865 -0.00080 -0.01484 0.01528 0.00044 -2.92821 D34 -0.82203 0.00072 -0.01044 0.01193 0.00149 -0.82054 D35 1.29168 -0.00014 -0.01261 0.01329 0.00068 1.29236 D36 -0.84617 -0.00077 -0.01472 0.01507 0.00035 -0.84582 D37 1.26046 0.00075 -0.01032 0.01171 0.00139 1.26185 D38 -2.90902 -0.00011 -0.01249 0.01307 0.00058 -2.90843 D39 -1.00037 0.00074 0.01839 0.04783 0.06622 -0.93415 D40 1.11982 0.00114 0.02075 0.05201 0.07275 1.19257 D41 -3.09893 0.00086 0.01965 0.04893 0.06858 -3.03035 D42 -3.10223 0.00046 0.01372 0.05640 0.07012 -3.03211 D43 -0.98204 0.00087 0.01607 0.06058 0.07665 -0.90539 D44 1.08239 0.00059 0.01498 0.05750 0.07248 1.15487 D45 1.05439 -0.00020 0.01467 0.05355 0.06823 1.12262 D46 -3.10861 0.00020 0.01703 0.05773 0.07476 -3.03385 D47 -1.04417 -0.00007 0.01594 0.05465 0.07059 -0.97359 D48 0.08999 0.00003 -0.01190 -0.00163 -0.01354 0.07646 D49 -3.05589 -0.00023 -0.01093 -0.01376 -0.02470 -3.08058 D50 2.18094 -0.00018 -0.01105 -0.00498 -0.01602 2.16491 D51 -0.96494 -0.00044 -0.01008 -0.01711 -0.02719 -0.99213 D52 -1.99835 -0.00082 -0.01120 -0.00700 -0.01820 -2.01655 D53 1.13895 -0.00108 -0.01024 -0.01913 -0.02936 1.10959 D54 1.01382 0.00093 -0.00122 0.00697 0.00575 1.01958 D55 3.10915 0.00090 -0.00036 0.00404 0.00369 3.11284 D56 -1.07778 0.00091 0.00112 -0.00057 0.00055 -1.07724 D57 -1.10289 -0.00103 -0.00582 0.00459 -0.00123 -1.10412 D58 0.99244 -0.00105 -0.00496 0.00167 -0.00330 0.98915 D59 3.08869 -0.00105 -0.00348 -0.00295 -0.00643 3.08226 D60 3.09463 0.00004 -0.00381 0.00756 0.00376 3.09839 D61 -1.09323 0.00002 -0.00295 0.00464 0.00169 -1.09154 D62 1.00302 0.00003 -0.00147 0.00002 -0.00145 1.00158 D63 2.31931 -0.00015 -0.00760 0.01959 0.01199 2.33130 D64 -0.82248 -0.00043 -0.01028 0.01605 0.00577 -0.81672 D65 -1.83055 0.00035 -0.00546 0.02447 0.01901 -1.81154 D66 1.31084 0.00006 -0.00814 0.02093 0.01279 1.32363 D67 0.26419 0.00008 -0.00634 0.02124 0.01490 0.27909 D68 -2.87761 -0.00021 -0.00902 0.01771 0.00869 -2.86892 D69 -0.01111 0.00004 0.00023 0.00039 0.00062 -0.01049 D70 -3.14126 0.00007 0.00050 0.00069 0.00119 -3.14007 D71 3.10626 0.00000 -0.00167 0.00486 0.00318 3.10945 D72 -0.02389 0.00003 -0.00140 0.00516 0.00375 -0.02014 D73 2.88700 0.00009 -0.00317 0.01324 0.01007 2.89707 D74 -0.25467 0.00008 -0.00341 0.01376 0.01035 -0.24432 D75 -0.26658 0.00005 -0.00346 0.01293 0.00948 -0.25711 D76 2.87494 0.00004 -0.00371 0.01346 0.00975 2.88469 D77 3.13167 0.00001 -0.00075 0.00250 0.00175 3.13342 D78 -0.02784 0.00002 -0.00198 0.00663 0.00465 -0.02320 D79 -0.00985 0.00002 -0.00050 0.00198 0.00148 -0.00837 D80 3.11382 0.00003 -0.00174 0.00611 0.00437 3.11820 D81 -3.13520 -0.00000 0.00092 -0.00295 -0.00204 -3.13723 D82 -0.00093 -0.00002 0.00077 -0.00293 -0.00216 -0.00309 D83 0.00632 -0.00001 0.00068 -0.00244 -0.00177 0.00456 D84 3.14059 -0.00003 0.00053 -0.00242 -0.00189 3.13870 D85 0.00643 -0.00000 -0.00013 0.00028 0.00016 0.00659 D86 3.13891 -0.00000 -0.00045 0.00130 0.00085 3.13976 D87 -3.11742 -0.00002 0.00111 -0.00385 -0.00274 -3.12016 D88 0.01506 -0.00002 0.00079 -0.00283 -0.00204 0.01302 D89 3.13967 -0.00002 0.00055 -0.00220 -0.00166 3.13802 D90 0.00059 -0.00001 0.00059 -0.00214 -0.00154 -0.00095 D91 0.00715 -0.00002 0.00085 -0.00317 -0.00232 0.00483 D92 -3.13194 -0.00001 0.00090 -0.00310 -0.00221 -3.13414 D93 3.14004 0.00002 -0.00037 0.00175 0.00137 3.14141 D94 0.00163 0.00002 -0.00074 0.00288 0.00214 0.00377 D95 -0.00406 0.00001 -0.00042 0.00168 0.00126 -0.00280 D96 3.14072 0.00001 -0.00078 0.00281 0.00203 -3.14044 D97 0.00055 -0.00000 -0.00022 0.00062 0.00041 0.00095 D98 -3.13366 0.00002 -0.00005 0.00057 0.00051 -3.13315 D99 3.13894 -0.00000 0.00014 -0.00050 -0.00036 3.13859 D100 0.00473 0.00002 0.00031 -0.00056 -0.00025 0.00448 D101 3.13298 -0.00003 0.00073 -0.00435 -0.00363 3.12935 D102 -0.01144 -0.00011 -0.00258 0.00381 0.00122 -0.01022 D103 -0.00454 0.00021 -0.00019 0.00715 0.00696 0.00242 D104 3.13422 0.00014 -0.00350 0.01531 0.01181 -3.13716 D105 0.03541 -0.00032 -0.00130 -0.00194 -0.00324 0.03217 D106 -3.13406 0.00007 -0.00026 0.00394 0.00367 -3.13039 D107 -3.11033 -0.00057 -0.00036 -0.01366 -0.01401 -3.12435 D108 0.00339 -0.00018 0.00068 -0.00778 -0.00711 -0.00372 D109 -3.14039 -0.00008 0.00042 -0.00364 -0.00322 3.13957 D110 0.00046 -0.00011 -0.00043 -0.00185 -0.00228 -0.00182 D111 0.00406 -0.00000 0.00377 -0.01188 -0.00811 -0.00405 D112 -3.13828 -0.00003 0.00292 -0.01009 -0.00716 3.13775 D113 -3.13737 -0.00008 -0.00028 -0.00152 -0.00181 -3.13917 D114 -0.00203 0.00002 -0.00133 0.00458 0.00325 0.00122 D115 0.00497 -0.00005 0.00057 -0.00332 -0.00275 0.00222 D116 3.14030 0.00005 -0.00048 0.00278 0.00230 -3.14058 D117 -0.00606 0.00009 -0.00010 0.00287 0.00277 -0.00329 D118 3.13129 0.00017 -0.00062 0.00665 0.00603 3.13732 D119 -3.14130 -0.00001 0.00098 -0.00335 -0.00236 3.13952 D120 -0.00396 0.00007 0.00046 0.00044 0.00090 -0.00306 D121 3.11599 0.00040 0.00050 0.00853 0.00903 3.12503 D122 0.00198 0.00003 -0.00054 0.00277 0.00223 0.00422 D123 -0.02145 0.00032 0.00101 0.00484 0.00585 -0.01560 D124 -3.13546 -0.00005 -0.00003 -0.00092 -0.00094 -3.13641 Item Value Threshold Converged? Maximum Force 0.002222 0.000002 NO RMS Force 0.000522 0.000001 NO Maximum Displacement 0.342035 0.000006 NO RMS Displacement 0.093322 0.000004 NO Predicted change in Energy=-3.235850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.921713 8.025210 6.638603 2 9 0 -1.722967 11.011006 3.092947 3 9 0 2.261630 9.308825 -0.146450 4 8 0 1.186252 8.253023 4.400961 5 7 0 1.123091 11.191350 5.023451 6 7 0 2.406448 10.954625 5.368683 7 7 0 2.229427 12.934637 4.306932 8 7 0 -0.472991 7.321710 6.488134 9 7 0 3.569656 4.164140 12.099942 10 6 0 3.029554 12.026917 4.920145 11 6 0 1.038647 12.369999 4.388884 12 6 0 0.078871 10.221341 5.253207 13 6 0 0.072055 9.086320 4.200810 14 6 0 -1.250871 8.272487 4.350481 15 6 0 -1.250690 7.042133 3.442583 16 6 0 -1.426492 7.853610 5.780122 17 6 0 -2.189941 7.334802 8.023180 18 6 0 -0.882752 7.026022 7.768645 19 6 0 2.814902 4.650071 11.365652 20 6 0 0.065760 6.419406 8.706893 21 6 0 -0.206337 6.369222 10.078709 22 6 0 0.688930 5.787075 10.954319 23 6 0 1.884689 5.248600 10.465164 24 6 0 2.171689 5.298250 9.097551 25 6 0 1.265691 5.879470 8.230947 26 6 0 0.178192 9.641203 2.791667 27 6 0 1.195711 9.222689 1.939226 28 6 0 1.266600 9.729071 0.654714 29 6 0 0.357283 10.647693 0.164146 30 6 0 -0.661636 11.073246 1.004543 31 6 0 -0.729856 10.564144 2.286272 32 1 0 4.091468 12.161258 5.046408 33 1 0 0.103746 12.766246 4.029641 34 1 0 1.012206 7.761239 5.222019 35 1 0 -2.077678 8.926568 4.076529 36 1 0 -2.755664 7.179900 8.925776 37 1 0 -1.117190 6.799752 10.469021 38 1 0 0.472256 5.753862 12.011989 39 1 0 3.094784 4.881038 8.722066 40 1 0 1.478846 5.913431 7.172989 41 1 0 1.922315 8.504636 2.283682 42 1 0 0.446899 11.018421 -0.846000 43 1 0 -1.398914 11.791866 0.679232 44 1 0 -0.870109 10.748482 5.261003 45 1 0 0.240807 9.783319 6.234800 46 1 0 -0.401275 6.404652 3.681265 47 1 0 -2.166753 6.471922 3.581392 48 1 0 -1.183936 7.338126 2.397082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.787865 0.000000 3 F 8.634330 5.410002 0.000000 4 O 4.683409 4.216744 4.790626 0.000000 5 N 5.384570 3.443750 5.618545 3.004206 0.000000 6 N 6.211559 4.715318 5.757284 3.118336 1.349900 7 N 7.488217 4.560211 5.742835 4.797350 2.185503 8 N 2.552214 5.167266 7.446104 2.824309 4.434737 9 N 9.320512 12.490692 13.347390 9.037360 10.268597 10 C 7.374574 5.192030 5.800699 4.231973 2.084093 11 C 6.294670 3.339585 5.606756 4.119639 1.341275 12 C 3.968100 2.921799 5.895202 2.413896 1.443642 13 C 4.003927 2.855500 4.872619 1.405660 2.492502 14 C 2.844004 3.050206 5.799487 2.437723 3.822087 15 C 3.738088 4.012138 5.509577 2.885035 5.034877 16 C 1.732664 4.156677 7.130508 2.981282 4.267720 17 C 1.711492 6.167636 9.510841 5.036097 5.903179 18 C 2.536284 6.200662 8.817428 4.138551 5.376752 19 C 8.163658 11.379429 12.431355 8.008788 9.266826 20 C 3.972584 7.469854 9.568294 4.812349 6.120224 21 C 4.685071 8.523332 10.921812 6.142054 7.111676 22 C 6.055691 9.742068 11.751731 7.019596 8.035539 23 C 6.741931 10.028464 11.368107 6.803596 8.093735 24 C 6.278972 9.157467 10.076921 5.635576 7.240613 25 C 4.967305 7.852629 9.106764 4.506535 6.206806 26 C 5.198053 2.362527 3.617142 2.352245 2.876917 27 C 6.361704 3.612178 2.343853 2.645842 3.659692 28 C 7.500135 4.065199 1.344825 4.027349 4.609199 29 C 7.716724 3.610721 2.348526 4.936825 4.949230 30 C 6.792724 2.343443 3.603256 4.785813 4.398957 31 C 5.494835 1.355241 4.054990 3.672147 3.364364 32 H 8.296185 6.240732 6.200843 4.912350 3.122900 33 H 6.199799 2.700952 5.835234 4.656059 2.122974 34 H 4.189524 4.751327 5.725079 0.972768 3.437643 35 H 2.844128 2.331982 6.067064 3.348456 4.033711 36 H 2.444031 7.054484 10.583518 6.096249 6.809157 37 H 4.407964 8.515169 11.419286 6.651255 7.345695 38 H 6.749172 10.583283 12.793250 8.042595 8.878599 39 H 7.101048 9.616352 9.947362 5.803854 7.575445 40 H 4.910204 7.272113 8.106518 3.639154 5.709949 41 H 6.531447 4.497208 2.582130 2.255653 3.919634 42 H 8.736483 4.497074 2.589467 5.977012 5.910804 43 H 7.212538 2.557493 4.499647 5.749588 5.058989 44 H 3.677373 2.344516 6.412561 3.345984 2.055580 45 H 3.640815 3.903187 6.710382 2.568782 2.056294 46 H 4.210067 4.828197 5.493331 2.540606 5.199773 47 H 3.511297 4.586808 6.446348 3.884154 5.930903 48 H 4.634917 3.776881 4.714354 3.235793 5.202646 6 7 8 9 10 6 N 0.000000 7 N 2.253686 0.000000 8 N 4.768900 6.600428 0.000000 9 N 9.631904 11.808845 7.603001 0.000000 10 C 1.318810 1.356535 6.071687 10.661354 0.000000 11 C 2.198675 1.320412 5.672488 11.541340 2.088936 12 C 2.443083 3.589192 3.199602 9.785348 3.475280 13 C 3.209966 4.413055 2.939859 9.942703 4.232181 14 C 4.648288 5.818076 2.465488 10.008503 5.722089 15 C 5.691407 6.897820 3.155687 10.318354 6.734371 16 C 4.947424 6.430619 1.301292 8.860801 6.165420 17 C 6.424660 8.043597 2.303141 7.736022 7.673845 18 C 5.657965 7.522024 1.376606 6.839183 6.959098 19 C 8.710790 10.899648 6.460502 1.159725 9.798393 20 C 6.098415 8.154099 2.455055 5.373666 7.386997 21 C 7.073676 9.074746 3.724321 4.817250 8.312117 22 C 7.800819 9.881727 4.863330 3.499278 8.990296 23 C 7.668446 9.854837 5.066874 2.586052 8.831961 24 C 6.778948 9.014863 4.230577 3.500695 7.966280 25 C 5.937262 8.130317 2.853151 4.818685 7.201648 26 C 3.651193 4.165369 4.412250 11.320080 4.283960 27 C 4.028233 4.522517 5.204887 11.595890 4.484702 28 C 5.002273 4.953926 6.546017 12.933126 5.155774 29 C 5.601830 5.088980 7.193354 13.957759 5.626972 30 C 5.336003 4.767472 6.646757 13.738539 5.465008 31 C 4.414763 4.296470 5.313661 12.480143 4.817691 32 H 2.097407 2.147589 6.806914 10.676072 1.077799 33 H 3.221403 2.150293 6.001648 12.293840 3.146419 34 H 3.487568 5.392870 2.000511 8.172239 4.728301 35 H 5.088228 5.888026 3.311559 10.906340 6.033877 36 H 7.317709 8.905159 3.342575 7.692841 8.544438 37 H 7.462736 9.317081 4.066312 5.618975 8.678063 38 H 8.655781 10.677971 5.819331 3.482648 9.807408 39 H 6.971904 9.225113 4.865836 3.485612 8.094594 40 H 5.434115 7.620695 2.502388 5.630840 6.697367 41 H 3.969139 4.879833 4.981387 10.858756 4.536891 42 H 6.516609 5.779447 8.264466 14.977657 6.398094 43 H 6.096942 5.256519 7.388028 14.604845 6.136116 44 H 3.284800 3.911092 3.661464 10.480274 4.118003 45 H 2.610003 4.195484 2.575501 8.778171 3.813025 46 H 5.606509 7.067726 2.953752 9.574043 6.701886 47 H 6.648549 7.849808 3.469887 10.526059 7.723460 48 H 5.899181 6.827847 4.152399 11.261275 6.790000 11 12 13 14 15 11 C 0.000000 12 C 2.506982 0.000000 13 C 3.428151 1.547856 0.000000 14 C 4.693929 2.526095 1.560404 0.000000 15 C 5.875603 3.892744 2.550150 1.529069 0.000000 16 C 5.330124 2.854804 2.501888 1.500058 2.480623 17 C 6.998935 4.599170 4.774406 3.905102 4.685052 18 C 6.608528 4.178781 4.229176 3.656915 4.341710 19 C 10.555930 8.711309 8.862193 8.880598 9.220955 20 C 7.416284 5.136421 5.236148 4.913832 5.462031 21 C 8.362620 6.181070 6.481498 6.125851 6.751418 22 C 9.303877 7.248281 7.541581 7.317840 7.858974 23 C 9.399536 7.426549 7.566760 7.507661 7.897088 24 C 8.571170 6.587541 6.537278 6.564653 6.836115 25 C 7.545857 5.396973 5.286838 5.207459 5.532846 26 C 3.276860 2.530929 1.518171 2.519029 3.036538 27 C 3.991372 3.636909 2.529024 3.564099 3.605521 28 C 4.579354 4.774847 3.796691 4.702977 4.618290 29 C 4.612917 5.114473 4.337500 5.074758 5.131647 30 C 4.003285 4.396048 3.834358 4.403039 4.747726 31 C 3.287809 3.094229 2.548035 3.127956 3.743380 32 H 3.129796 4.461724 5.130883 6.644354 7.570756 33 H 1.077082 2.823876 3.684041 4.704444 5.911396 34 H 4.683533 2.631385 1.919008 2.478401 2.967188 35 H 4.654704 2.776997 2.159241 1.089257 2.153344 36 H 7.868756 5.547316 5.827155 4.938773 5.687648 37 H 8.523107 6.351578 6.777401 6.294708 7.031884 38 H 10.109688 8.111366 8.501761 8.246898 8.835321 39 H 8.893183 7.046102 6.874812 7.035439 7.171221 40 H 7.045019 4.919714 4.569479 4.580727 4.758179 41 H 4.489295 3.894026 2.727123 3.794030 3.681023 42 H 5.438836 6.162070 5.416994 6.117679 6.089715 43 H 4.476322 5.056841 4.678167 5.087830 5.497094 44 H 2.652029 1.085588 2.185055 2.665442 4.145904 45 H 3.276411 1.087020 2.156711 2.838728 4.187499 46 H 6.177335 4.155557 2.772239 2.158349 1.088511 47 H 6.761209 4.679309 3.497287 2.161567 1.087925 48 H 5.850375 4.250300 2.808403 2.166398 1.088642 16 17 18 19 20 16 C 0.000000 17 C 2.425557 0.000000 18 C 2.221436 1.367069 0.000000 19 C 7.710397 6.590020 5.679458 0.000000 20 C 3.584654 2.528557 1.465594 4.213945 0.000000 21 C 4.708506 3.015332 2.495058 3.706696 1.399441 22 C 5.959689 4.390323 3.762140 2.445758 2.416425 23 C 6.300763 5.188269 4.253136 1.426328 2.787617 24 C 5.521060 4.932103 3.752439 2.445024 2.417549 25 C 4.141451 3.755337 2.478732 3.706461 1.399247 26 C 3.834235 6.188397 5.721458 10.265322 6.736654 27 C 4.847969 7.213962 6.567151 10.601326 7.411916 28 C 6.086041 8.483778 7.907857 11.954818 8.788258 29 C 6.521345 8.901012 8.513671 12.941604 9.536348 30 C 5.810096 8.097712 7.885556 12.676595 9.028484 31 C 4.476526 6.743338 6.526722 11.400733 7.683504 32 H 7.038611 8.462384 7.650103 9.898504 7.910394 33 H 5.435053 7.121091 6.921235 11.271189 7.884193 34 H 2.503450 4.275757 3.258330 7.118519 3.852353 35 H 2.116013 4.257038 4.321070 9.765095 5.685108 36 H 3.480765 1.076437 2.206906 6.586671 2.930306 37 H 4.815813 2.723823 2.719961 4.570167 2.156184 38 H 6.844731 5.049481 4.632537 2.669100 3.395857 39 H 6.158990 5.868367 4.618524 2.668375 3.397322 40 H 3.761032 4.025311 2.677650 4.578159 2.146086 41 H 4.885022 7.156885 6.335576 9.906390 7.003757 42 H 7.578332 9.959133 9.587457 13.974540 10.609146 43 H 6.444354 8.626976 8.558006 13.526309 9.769950 44 H 2.993214 4.585279 4.488333 9.382785 5.611675 45 H 2.590444 3.886139 3.349291 7.700768 4.178252 46 H 2.748772 4.787142 4.162282 8.513058 5.047304 47 H 2.700270 4.524884 4.414608 9.419699 5.590852 48 H 3.430673 5.715333 5.389045 10.180943 6.497653 21 22 23 24 25 21 C 0.000000 22 C 1.380975 0.000000 23 C 2.403650 1.399667 0.000000 24 C 2.786515 2.425926 1.398285 0.000000 25 C 2.412664 2.785310 2.402682 1.381902 0.000000 26 C 7.997167 9.041241 9.004978 7.911980 6.702167 27 C 8.738374 9.660858 9.431844 8.221640 7.125150 28 C 10.112853 11.043319 10.802850 9.577727 8.498161 29 C 10.813026 11.839065 11.730053 10.569501 9.414587 30 C 10.231110 11.347497 11.397965 10.338041 9.105537 31 C 8.865298 9.998419 10.098768 9.085269 7.827358 32 H 8.794478 9.333322 9.056358 8.197450 7.588621 33 H 8.809613 9.848981 10.054984 9.259107 8.150385 34 H 5.197114 6.071335 5.879213 4.736081 3.557943 35 H 6.787348 8.050747 8.369137 7.512155 6.141833 36 H 2.912991 4.233222 5.256663 5.277208 4.283130 37 H 1.080441 2.126758 3.378959 3.866803 3.396177 38 H 2.139329 1.080146 2.154744 3.404351 3.865436 39 H 3.866856 3.404702 2.153561 1.080351 2.140945 40 H 3.389808 3.865022 3.383064 2.135981 1.079751 41 H 8.357846 9.169860 8.805670 7.534713 6.533958 42 H 11.890796 12.910194 12.778909 11.600408 10.462801 43 H 10.916843 12.082799 12.221327 11.215362 9.954142 44 H 6.544371 7.711032 8.057350 7.326436 6.090114 45 H 5.160584 6.200374 6.415761 5.660344 4.502780 46 H 6.400511 7.380194 7.251439 6.097575 4.873828 47 H 6.787407 7.936245 8.080656 7.115307 5.809563 48 H 7.803965 8.896050 8.881246 7.766441 6.493253 26 27 28 29 30 26 C 0.000000 27 C 1.391817 0.000000 28 C 2.399775 1.382541 0.000000 29 C 2.819391 2.425801 1.382527 0.000000 30 C 2.439236 2.783511 2.376401 1.387645 0.000000 31 C 1.389891 2.372288 2.710196 2.385848 1.380821 32 H 5.171872 5.164802 5.760415 6.330205 6.333438 33 H 3.362145 4.256644 4.686874 4.415269 3.550109 34 H 3.183779 3.598088 4.979694 5.860258 5.617672 35 H 2.692680 3.920565 4.851497 4.919152 4.006307 36 H 7.231377 8.282405 9.543969 9.923820 9.071330 37 H 8.288161 9.163926 10.515892 11.098251 10.394547 38 H 10.010605 10.677860 12.059061 12.819290 12.277842 39 H 8.144649 8.274257 9.587901 10.676434 10.583681 40 H 5.897793 6.198680 7.555930 8.532001 8.321964 41 H 2.142848 1.078056 2.140734 3.396242 3.861446 42 H 3.898918 3.397479 2.141606 1.079752 2.157862 43 H 3.402205 3.862685 3.370562 2.158396 1.079732 44 H 2.902175 4.198793 5.179056 5.243530 4.273919 45 H 3.446634 4.436001 5.673848 6.132989 5.462042 46 H 3.406234 3.677825 4.795162 5.563177 5.387801 47 H 4.020793 4.644308 5.564385 5.956962 5.484315 48 H 2.704672 3.069842 3.841561 4.279555 4.020333 31 32 33 34 35 31 C 0.000000 32 H 5.780509 0.000000 33 H 2.929757 4.159537 0.000000 34 H 4.416975 5.373347 5.224668 0.000000 35 H 2.775482 7.032940 4.416327 3.495357 0.000000 36 H 7.722696 9.313788 7.959625 5.315320 5.198626 37 H 9.015434 9.234749 8.863145 5.743676 6.805133 38 H 10.916659 10.132755 10.631425 7.101042 8.918506 39 H 9.399203 8.216170 9.650993 4.988288 8.043736 40 H 7.098416 7.098132 7.663720 2.727349 5.596064 41 H 3.357915 5.070381 4.951453 3.164611 4.403666 42 H 3.376722 7.022068 5.190812 6.910113 5.914443 43 H 2.130145 7.025167 3.799032 6.534246 4.495807 44 H 2.983735 5.163257 2.556564 3.531041 2.486076 45 H 4.140380 4.679151 3.712057 2.389475 3.281392 46 H 4.399471 7.428786 6.391110 2.492425 3.053951 47 H 4.526400 8.583714 6.706311 3.802601 2.505669 48 H 3.259703 7.623084 5.812732 3.603101 2.478399 36 37 38 39 40 36 H 0.000000 37 H 2.282698 0.000000 38 H 4.688044 2.449689 0.000000 39 H 6.289198 4.947125 4.296867 0.000000 40 H 4.754712 4.288216 4.945159 2.465102 0.000000 41 H 8.231393 8.896347 10.213196 7.480504 5.551246 42 H 10.976260 12.176750 13.894031 11.671618 9.561906 43 H 9.545496 10.992749 12.976523 11.516946 9.219891 44 H 5.451666 6.540410 8.504350 7.882020 5.705348 45 H 4.795621 5.354853 7.047411 6.193871 4.170009 46 H 5.800780 6.836831 8.401639 6.320879 3.996035 47 H 5.423144 6.974846 8.863122 7.526036 5.147997 48 H 6.717084 8.090148 9.884295 8.021855 5.650616 41 42 43 44 45 41 H 0.000000 42 H 4.276784 0.000000 43 H 4.940719 2.516262 0.000000 44 H 4.657995 6.253229 4.728732 0.000000 45 H 4.480384 7.190667 6.130847 1.764640 0.000000 46 H 3.429613 6.519386 6.247364 4.645884 4.283480 47 H 4.747258 6.863209 6.108512 4.774028 4.878757 48 H 3.320000 5.169311 4.778391 4.464421 4.768327 46 47 48 46 H 0.000000 47 H 1.769579 0.000000 48 H 1.770045 1.766021 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403499 0.0710342 0.0657555 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2264549350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.1865936595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-4068.chk" B after Tr= 0.031255 0.001871 0.003807 Rot= 1.000000 0.000298 0.000612 -0.000701 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2389 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 1649. Error on total polarization charges = 0.00890 SCF Done: E(RPW6B95D3) = -1797.55554887 A.U. after 11 cycles NFock= 11 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 -0.000072579 0.000356289 -0.000599050 2 9 -0.000137761 0.000829457 0.000753660 3 9 -0.001057920 0.000348728 0.000675669 4 8 -0.001120415 -0.000865265 0.000646805 5 7 0.002386371 -0.000150808 0.000663006 6 7 0.000249510 -0.003127522 0.001526272 7 7 -0.001557922 0.001224113 -0.000733771 8 7 -0.001086068 -0.000833171 -0.000479975 9 7 -0.000714187 0.000433507 -0.000792498 10 6 -0.005302592 -0.000254540 -0.000835307 11 6 0.003024914 0.001812934 -0.000229914 12 6 0.002565473 0.000740540 -0.000097368 13 6 -0.000217979 0.000073554 0.000322658 14 6 0.000489259 -0.000202309 0.000198923 15 6 -0.000039390 0.000062895 0.000264666 16 6 -0.000573034 -0.000554230 0.000014563 17 6 0.000131510 0.000073909 -0.000113884 18 6 0.000741395 -0.000572701 0.000074090 19 6 0.001181567 -0.000756144 0.001466245 20 6 0.000455640 -0.000156363 0.000157035 21 6 0.000642392 -0.000399169 -0.001025495 22 6 0.000648945 -0.000162777 -0.001058055 23 6 -0.000063918 0.000000850 0.000020733 24 6 -0.000998986 0.000305847 0.000891092 25 6 -0.000846460 0.000468794 0.000354371 26 6 0.000110390 -0.001323559 -0.000521285 27 6 -0.000308190 -0.000082467 0.000371290 28 6 0.000966410 -0.000039633 -0.000580038 29 6 0.000015000 -0.000244108 0.000009485 30 6 0.000075744 -0.000363711 0.000311883 31 6 0.000328557 0.000224170 -0.000136517 32 1 -0.000514058 -0.000172939 -0.000062996 33 1 0.000000231 0.000345885 -0.000614085 34 1 0.000702631 0.001642814 -0.000299851 35 1 0.000051860 0.000146705 0.000162397 36 1 0.000206478 -0.000010534 -0.000167040 37 1 -0.000212216 0.000223092 -0.000101818 38 1 0.000441341 -0.000198274 0.000056518 39 1 0.000005112 -0.000018169 0.000408141 40 1 -0.000262462 0.000165909 0.000019476 41 1 0.000167166 0.000107772 0.000283394 42 1 0.000174824 -0.000062266 0.000114697 43 1 -0.000092771 0.000071272 0.000133629 44 1 -0.000710603 0.000634720 -0.000783826 45 1 0.000341940 0.000305044 -0.000342243 46 1 -0.000286018 0.000087146 -0.000287568 47 1 -0.000286378 -0.000321219 -0.000084516 48 1 0.000357247 0.000185934 0.000046400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302592 RMS 0.000852467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003858748 RMS 0.000748310 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= 2.11D-04 DEPred=-3.24D-04 R=-6.53D-01 Trust test=-6.53D-01 RLast= 2.55D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00407 0.00636 0.00828 Eigenvalues --- 0.01191 0.01223 0.01307 0.01515 0.01691 Eigenvalues --- 0.01721 0.01738 0.01758 0.01823 0.01847 Eigenvalues --- 0.02050 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02226 0.02227 0.02240 0.02256 Eigenvalues --- 0.02262 0.02264 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02391 0.02483 Eigenvalues --- 0.02525 0.02563 0.02606 0.04263 0.04483 Eigenvalues --- 0.05068 0.05129 0.05436 0.05616 0.05692 Eigenvalues --- 0.05898 0.06685 0.07125 0.09543 0.12682 Eigenvalues --- 0.15039 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 0.16037 0.16595 Eigenvalues --- 0.17326 0.17951 0.18986 0.21977 0.22178 Eigenvalues --- 0.22364 0.22743 0.23351 0.23496 0.23697 Eigenvalues --- 0.23743 0.24486 0.24660 0.24943 0.24984 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26392 0.26712 0.27937 0.29505 0.29869 Eigenvalues --- 0.31101 0.32221 0.33368 0.34480 0.34900 Eigenvalues --- 0.34979 0.35018 0.35058 0.35175 0.35666 Eigenvalues --- 0.35847 0.35950 0.35961 0.35997 0.36004 Eigenvalues --- 0.36046 0.36221 0.36278 0.36309 0.36465 Eigenvalues --- 0.36967 0.39280 0.41354 0.42147 0.42939 Eigenvalues --- 0.43609 0.43787 0.44434 0.46075 0.46580 Eigenvalues --- 0.47162 0.47315 0.47479 0.47818 0.47939 Eigenvalues --- 0.48470 0.48844 0.49071 0.49664 0.52242 Eigenvalues --- 0.52604 0.53656 0.54519 0.56404 0.60195 Eigenvalues --- 0.63204 0.65327 1.28571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.11043279D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36832 0.32192 0.30976 Iteration 1 RMS(Cart)= 0.09289598 RMS(Int)= 0.00074756 Iteration 2 RMS(Cart)= 0.00226291 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27426 -0.00055 0.00188 -0.00278 -0.00089 3.27337 R2 3.23425 0.00062 0.00191 -0.00128 0.00063 3.23488 R3 2.56103 0.00082 0.00263 -0.00214 0.00049 2.56152 R4 2.54135 -0.00129 -0.00490 0.00443 -0.00047 2.54088 R5 2.65631 -0.00074 -0.00458 0.00430 -0.00029 2.65602 R6 1.83827 -0.00121 -0.00352 0.00339 -0.00013 1.83814 R7 2.55094 -0.00254 -0.00162 -0.00007 -0.00169 2.54925 R8 2.53464 0.00205 0.00434 -0.00308 0.00127 2.53591 R9 2.72809 -0.00141 -0.00516 0.00429 -0.00087 2.72722 R10 2.49219 -0.00005 -0.00050 0.00045 -0.00005 2.49214 R11 2.56348 -0.00012 -0.00005 -0.00012 -0.00017 2.56331 R12 2.49522 -0.00386 -0.00553 0.00344 -0.00209 2.49313 R13 2.45909 -0.00009 -0.00120 0.00150 0.00030 2.45938 R14 2.60141 -0.00028 -0.00064 0.00055 -0.00009 2.60131 R15 2.19156 -0.00115 -0.00098 0.00071 -0.00027 2.19129 R16 2.03675 -0.00053 -0.00073 0.00017 -0.00056 2.03618 R17 2.03539 0.00033 0.00050 -0.00034 0.00016 2.03555 R18 2.92502 -0.00003 -0.00099 0.00171 0.00072 2.92574 R19 2.05146 0.00092 0.00164 -0.00093 0.00070 2.05217 R20 2.05417 -0.00038 0.00070 -0.00103 -0.00033 2.05384 R21 2.94874 0.00091 0.00071 0.00127 0.00198 2.95072 R22 2.86893 -0.00149 -0.00078 -0.00138 -0.00216 2.86677 R23 2.88952 0.00002 -0.00011 0.00024 0.00012 2.88964 R24 2.83470 -0.00033 -0.00149 0.00225 0.00076 2.83546 R25 2.05840 0.00001 0.00103 -0.00086 0.00018 2.05857 R26 2.05699 -0.00034 -0.00052 0.00026 -0.00027 2.05672 R27 2.05588 0.00040 0.00074 -0.00032 0.00042 2.05630 R28 2.05723 0.00003 -0.00006 -0.00000 -0.00006 2.05718 R29 2.58339 0.00018 0.00001 -0.00010 -0.00010 2.58329 R30 2.03417 -0.00025 -0.00037 0.00011 -0.00026 2.03392 R31 2.76957 0.00046 0.00034 0.00015 0.00049 2.77006 R32 2.69537 0.00086 0.00159 -0.00089 0.00070 2.69607 R33 2.64456 -0.00089 -0.00161 0.00098 -0.00063 2.64393 R34 2.64419 -0.00127 -0.00188 0.00098 -0.00090 2.64329 R35 2.60967 0.00047 0.00014 0.00023 0.00038 2.61004 R36 2.04174 0.00023 0.00078 -0.00061 0.00017 2.04191 R37 2.64499 -0.00125 -0.00158 0.00062 -0.00096 2.64403 R38 2.04118 -0.00003 0.00020 -0.00026 -0.00006 2.04112 R39 2.64238 -0.00087 -0.00134 0.00069 -0.00066 2.64172 R40 2.61142 0.00064 0.00041 0.00010 0.00051 2.61192 R41 2.04157 -0.00013 0.00006 -0.00022 -0.00016 2.04141 R42 2.04043 -0.00007 0.00015 -0.00019 -0.00004 2.04039 R43 2.63015 -0.00077 -0.00094 0.00026 -0.00069 2.62947 R44 2.62651 -0.00018 -0.00030 0.00002 -0.00028 2.62624 R45 2.61262 -0.00021 0.00024 -0.00046 -0.00022 2.61240 R46 2.03723 0.00013 0.00004 0.00013 0.00018 2.03740 R47 2.61260 -0.00019 0.00009 -0.00024 -0.00015 2.61245 R48 2.62227 0.00020 -0.00016 0.00041 0.00024 2.62251 R49 2.04044 -0.00011 -0.00010 -0.00002 -0.00012 2.04032 R50 2.60937 -0.00051 -0.00076 0.00042 -0.00034 2.60903 R51 2.04040 0.00007 0.00023 -0.00017 0.00006 2.04045 A1 1.56270 -0.00045 -0.00121 0.00125 0.00004 1.56274 A2 1.85257 -0.00024 0.00559 -0.00565 -0.00006 1.85252 A3 1.91235 0.00173 0.00136 0.00157 0.00293 1.91528 A4 2.12838 -0.00094 -0.00384 0.00199 -0.00185 2.12653 A5 2.23980 -0.00079 0.00246 -0.00358 -0.00111 2.23869 A6 1.79222 -0.00368 -0.00472 -0.00112 -0.00584 1.78638 A7 1.79028 -0.00228 -0.00264 -0.00158 -0.00422 1.78606 A8 1.95605 0.00051 0.00124 0.00027 0.00151 1.95756 A9 2.00328 0.00380 0.00532 0.00112 0.00645 2.00973 A10 2.12588 -0.00200 -0.00262 -0.00088 -0.00350 2.12238 A11 2.15399 -0.00180 -0.00270 -0.00025 -0.00295 2.15104 A12 1.92662 0.00044 0.00067 0.00001 0.00068 1.92730 A13 2.13617 0.00028 0.00014 0.00084 0.00098 2.13714 A14 2.22026 -0.00072 -0.00075 -0.00089 -0.00164 2.21862 A15 1.96892 0.00014 0.00196 -0.00114 0.00083 1.96974 A16 1.88302 -0.00037 0.00192 -0.00494 -0.00303 1.87999 A17 1.88253 0.00003 -0.00149 0.00194 0.00045 1.88299 A18 1.93596 -0.00049 -0.00545 0.00443 -0.00102 1.93494 A19 1.89562 0.00038 0.00087 0.00032 0.00119 1.89681 A20 1.89590 0.00034 0.00234 -0.00067 0.00167 1.89757 A21 1.91177 0.00000 0.00386 -0.00195 0.00189 1.91366 A22 1.92749 -0.00038 -0.00147 0.00558 0.00411 1.93160 A23 1.86860 0.00057 -0.00186 -0.00093 -0.00279 1.86581 A24 1.89754 0.00201 0.00279 0.00142 0.00421 1.90175 A25 1.94202 -0.00158 -0.00242 -0.00083 -0.00325 1.93877 A26 1.91657 -0.00067 -0.00101 -0.00325 -0.00425 1.91232 A27 1.94186 -0.00024 -0.00212 0.00215 0.00003 1.94190 A28 1.91380 0.00199 0.00079 0.00753 0.00833 1.92213 A29 1.88202 -0.00080 -0.00018 -0.00400 -0.00418 1.87785 A30 1.91900 -0.00166 -0.00134 -0.00064 -0.00199 1.91701 A31 1.91127 0.00036 0.00164 -0.00376 -0.00213 1.90914 A32 1.89495 0.00039 0.00131 -0.00146 -0.00015 1.89481 A33 1.91892 0.00031 -0.00237 0.00267 0.00030 1.91922 A34 1.92397 0.00033 0.00330 -0.00226 0.00105 1.92502 A35 1.92993 -0.00042 -0.00136 0.00041 -0.00093 1.92899 A36 1.89879 -0.00020 0.00106 -0.00111 -0.00006 1.89873 A37 1.89860 -0.00013 -0.00201 0.00133 -0.00067 1.89793 A38 1.89302 0.00011 0.00137 -0.00107 0.00030 1.89332 A39 1.98584 0.00024 0.00005 -0.00078 -0.00074 1.98509 A40 2.14789 0.00053 -0.00232 0.00210 -0.00026 2.14763 A41 2.14945 -0.00078 0.00228 -0.00140 0.00084 2.15029 A42 1.92765 0.00052 0.00073 -0.00004 0.00069 1.92834 A43 2.10794 -0.00016 0.00148 -0.00174 -0.00026 2.10768 A44 2.24740 -0.00036 -0.00227 0.00181 -0.00046 2.24694 A45 1.99248 -0.00083 -0.00081 -0.00072 -0.00153 1.99095 A46 2.08490 0.00071 0.00011 0.00095 0.00106 2.08597 A47 2.20574 0.00011 0.00070 -0.00024 0.00046 2.20620 A48 2.11362 0.00019 0.00144 -0.00113 0.00031 2.11393 A49 2.09089 0.00049 0.00021 0.00045 0.00066 2.09155 A50 2.07868 -0.00068 -0.00165 0.00068 -0.00097 2.07771 A51 2.10668 0.00041 0.00087 -0.00030 0.00057 2.10726 A52 2.09873 -0.00042 -0.00177 0.00107 -0.00070 2.09803 A53 2.07768 0.00001 0.00086 -0.00074 0.00012 2.07780 A54 2.08797 0.00048 0.00197 -0.00134 0.00063 2.08860 A55 2.09876 0.00025 0.00202 -0.00137 0.00065 2.09941 A56 2.09642 -0.00073 -0.00400 0.00271 -0.00128 2.09514 A57 2.09204 0.00037 0.00121 -0.00062 0.00059 2.09263 A58 2.09269 0.00065 0.00271 -0.00193 0.00078 2.09347 A59 2.09845 -0.00103 -0.00392 0.00255 -0.00137 2.09708 A60 2.08716 0.00071 0.00290 -0.00194 0.00096 2.08812 A61 2.09624 -0.00075 -0.00380 0.00254 -0.00126 2.09498 A62 2.09978 0.00004 0.00091 -0.00061 0.00030 2.10008 A63 2.10740 0.00011 -0.00017 0.00035 0.00018 2.10758 A64 2.08338 -0.00036 -0.00242 0.00184 -0.00058 2.08280 A65 2.09238 0.00026 0.00259 -0.00219 0.00040 2.09278 A66 2.10562 -0.00027 -0.00227 0.00173 -0.00053 2.10509 A67 2.13476 -0.00047 0.00089 -0.00148 -0.00058 2.13418 A68 2.04271 0.00075 0.00144 -0.00029 0.00115 2.04386 A69 2.09023 -0.00032 0.00006 -0.00069 -0.00063 2.08960 A70 2.09131 -0.00001 -0.00187 0.00179 -0.00007 2.09125 A71 2.10164 0.00034 0.00179 -0.00110 0.00070 2.10234 A72 2.06801 0.00013 0.00186 -0.00183 0.00004 2.06805 A73 2.07475 -0.00006 -0.00021 0.00014 -0.00006 2.07469 A74 2.14043 -0.00007 -0.00166 0.00169 0.00003 2.14045 A75 2.06215 0.00013 0.00138 -0.00119 0.00019 2.06234 A76 2.10077 -0.00023 -0.00288 0.00256 -0.00032 2.10045 A77 2.12027 0.00010 0.00148 -0.00137 0.00012 2.12039 A78 2.07759 -0.00005 -0.00008 0.00001 -0.00006 2.07753 A79 2.12120 0.00019 0.00148 -0.00118 0.00031 2.12150 A80 2.08440 -0.00013 -0.00141 0.00117 -0.00024 2.08415 A81 2.07289 0.00018 0.00183 -0.00182 0.00002 2.07291 A82 2.05685 0.00025 -0.00075 0.00137 0.00063 2.05748 A83 2.15325 -0.00043 -0.00115 0.00047 -0.00067 2.15258 A84 3.13923 0.00017 0.00176 -0.00225 -0.00049 3.13874 A85 3.14140 0.00007 -0.00003 0.00400 0.00397 3.14537 D1 0.00046 0.00013 -0.00118 0.00569 0.00451 0.00497 D2 3.13618 -0.00035 0.00077 -0.01019 -0.00941 3.12677 D3 0.00561 -0.00009 0.00076 -0.00372 -0.00296 0.00265 D4 -3.11632 -0.00004 0.00346 -0.00503 -0.00158 -3.11791 D5 1.23845 0.00048 -0.04528 0.04085 -0.00443 1.23402 D6 -0.85095 -0.00177 -0.05027 0.03686 -0.01342 -0.86437 D7 -2.93695 -0.00108 -0.04712 0.03820 -0.00892 -2.94587 D8 0.00571 0.00008 0.00067 -0.00042 0.00026 0.00597 D9 3.07514 -0.00004 0.00064 -0.00089 -0.00025 3.07488 D10 -0.00729 -0.00012 -0.00082 -0.00011 -0.00093 -0.00821 D11 -3.13199 -0.00027 -0.00464 0.00235 -0.00228 -3.13427 D12 -3.07080 0.00001 -0.00044 0.00009 -0.00035 -3.07115 D13 0.08769 -0.00014 -0.00426 0.00255 -0.00171 0.08598 D14 -1.37045 -0.00052 -0.02113 0.02047 -0.00066 -1.37111 D15 2.76813 0.00027 -0.01687 0.01910 0.00224 2.77037 D16 0.72311 0.00005 -0.01984 0.02148 0.00164 0.72475 D17 1.68442 -0.00056 -0.02130 0.02019 -0.00111 1.68332 D18 -0.46019 0.00023 -0.01704 0.01883 0.00179 -0.45839 D19 -2.50520 0.00001 -0.02001 0.02120 0.00119 -2.50401 D20 -0.00247 -0.00004 -0.00037 0.00083 0.00046 -0.00201 D21 3.13012 0.00002 0.00024 0.00028 0.00052 3.13064 D22 -0.00170 -0.00002 -0.00010 -0.00089 -0.00098 -0.00268 D23 -3.13413 -0.00008 -0.00071 -0.00033 -0.00104 -3.13517 D24 0.00532 0.00007 0.00053 0.00056 0.00109 0.00641 D25 3.12900 0.00024 0.00458 -0.00202 0.00255 3.13156 D26 -0.00643 -0.00013 0.00125 -0.00599 -0.00474 -0.01117 D27 3.14104 0.00035 -0.00069 0.00990 0.00921 -3.13293 D28 0.01103 0.00005 -0.00065 0.00305 0.00240 0.01343 D29 3.14152 0.00008 -0.00048 0.00273 0.00225 -3.13942 D30 1.24019 0.00022 -0.01018 0.01883 0.00865 1.24884 D31 -2.93532 0.00099 -0.00788 0.02535 0.01746 -2.91786 D32 -0.82242 0.00048 -0.00883 0.02172 0.01288 -0.80954 D33 -2.92821 -0.00051 -0.01028 0.01485 0.00458 -2.92363 D34 -0.82054 0.00026 -0.00798 0.02137 0.01339 -0.80715 D35 1.29236 -0.00025 -0.00892 0.01774 0.00881 1.30118 D36 -0.84582 -0.00015 -0.01014 0.01689 0.00676 -0.83906 D37 1.26185 0.00062 -0.00783 0.02341 0.01557 1.27742 D38 -2.90843 0.00011 -0.00878 0.01978 0.01099 -2.89744 D39 -0.93415 -0.00032 -0.02943 -0.02817 -0.05760 -0.99175 D40 1.19257 -0.00122 -0.03198 -0.02243 -0.05439 1.13818 D41 -3.03035 -0.00011 -0.03008 -0.02230 -0.05237 -3.08272 D42 -3.03211 -0.00136 -0.03505 -0.03008 -0.06514 -3.09725 D43 -0.90539 -0.00225 -0.03759 -0.02433 -0.06193 -0.96732 D44 1.15487 -0.00115 -0.03569 -0.02420 -0.05991 1.09497 D45 1.12262 -0.00027 -0.03321 -0.02793 -0.06115 1.06147 D46 -3.03385 -0.00117 -0.03575 -0.02219 -0.05794 -3.09179 D47 -0.97359 -0.00006 -0.03385 -0.02206 -0.05591 -1.02950 D48 0.07646 0.00034 0.00053 0.00911 0.00964 0.08609 D49 -3.08058 0.00072 0.00823 0.00534 0.01358 -3.06701 D50 2.16491 -0.00021 0.00268 0.00568 0.00835 2.17326 D51 -0.99213 0.00017 0.01038 0.00191 0.01229 -0.97984 D52 -2.01655 0.00085 0.00395 0.00477 0.00872 -2.00783 D53 1.10959 0.00122 0.01165 0.00100 0.01266 1.12225 D54 1.01958 0.00065 -0.00445 0.01145 0.00699 1.02656 D55 3.11284 0.00081 -0.00257 0.01034 0.00777 3.12060 D56 -1.07724 0.00088 0.00041 0.00781 0.00822 -1.06901 D57 -1.10412 -0.00058 -0.00315 0.00093 -0.00221 -1.10633 D58 0.98915 -0.00042 -0.00126 -0.00018 -0.00143 0.98771 D59 3.08226 -0.00035 0.00172 -0.00270 -0.00098 3.08128 D60 3.09839 -0.00027 -0.00494 0.00542 0.00047 3.09886 D61 -1.09154 -0.00011 -0.00305 0.00431 0.00125 -1.09028 D62 1.00158 -0.00004 -0.00007 0.00178 0.00171 1.00329 D63 2.33130 -0.00007 -0.01269 0.00002 -0.01267 2.31863 D64 -0.81672 -0.00059 -0.01057 -0.01733 -0.02790 -0.84462 D65 -1.81154 -0.00014 -0.01568 0.00727 -0.00842 -1.81996 D66 1.32363 -0.00066 -0.01356 -0.01009 -0.02365 1.29998 D67 0.27909 -0.00045 -0.01368 0.00141 -0.01227 0.26682 D68 -2.86892 -0.00097 -0.01156 -0.01594 -0.02751 -2.89643 D69 -0.01049 0.00004 -0.00024 0.00127 0.00103 -0.00946 D70 -3.14007 0.00001 -0.00042 0.00160 0.00118 -3.13889 D71 3.10945 -0.00000 -0.00314 0.00266 -0.00048 3.10896 D72 -0.02014 -0.00004 -0.00332 0.00299 -0.00033 -0.02047 D73 2.89707 0.00004 -0.00850 0.01048 0.00198 2.89906 D74 -0.24432 0.00003 -0.00884 0.01058 0.00175 -0.24257 D75 -0.25711 0.00007 -0.00832 0.01012 0.00181 -0.25530 D76 2.88469 0.00006 -0.00866 0.01023 0.00157 2.88626 D77 3.13342 -0.00002 -0.00161 0.00138 -0.00022 3.13320 D78 -0.02320 -0.00006 -0.00427 0.00351 -0.00076 -0.02396 D79 -0.00837 -0.00001 -0.00127 0.00128 0.00001 -0.00836 D80 3.11820 -0.00005 -0.00394 0.00341 -0.00053 3.11767 D81 -3.13723 0.00004 0.00190 -0.00139 0.00051 -3.13672 D82 -0.00309 0.00003 0.00188 -0.00160 0.00028 -0.00281 D83 0.00456 0.00003 0.00157 -0.00129 0.00028 0.00484 D84 3.13870 0.00002 0.00155 -0.00150 0.00005 3.13875 D85 0.00659 -0.00002 -0.00018 -0.00012 -0.00030 0.00629 D86 3.13976 -0.00002 -0.00084 0.00048 -0.00035 3.13941 D87 -3.12016 0.00003 0.00248 -0.00223 0.00024 -3.11992 D88 0.01302 0.00002 0.00182 -0.00164 0.00018 0.01320 D89 3.13802 0.00002 0.00141 -0.00130 0.00011 3.13813 D90 -0.00095 0.00003 0.00137 -0.00107 0.00031 -0.00065 D91 0.00483 0.00002 0.00204 -0.00188 0.00016 0.00499 D92 -3.13414 0.00003 0.00200 -0.00165 0.00035 -3.13379 D93 3.14141 0.00000 -0.00112 0.00129 0.00018 3.14159 D94 0.00377 -0.00002 -0.00185 0.00171 -0.00013 0.00364 D95 -0.00280 -0.00001 -0.00108 0.00106 -0.00002 -0.00282 D96 -3.14044 -0.00003 -0.00181 0.00148 -0.00033 -3.14077 D97 0.00095 -0.00002 -0.00040 0.00013 -0.00027 0.00068 D98 -3.13315 -0.00001 -0.00036 0.00032 -0.00004 -3.13319 D99 3.13859 0.00000 0.00032 -0.00028 0.00003 3.13862 D100 0.00448 0.00001 0.00037 -0.00009 0.00027 0.00475 D101 3.12935 0.00010 0.00278 -0.00110 0.00169 3.13104 D102 -0.01022 0.00006 -0.00251 0.00296 0.00044 -0.00978 D103 0.00242 -0.00025 -0.00453 0.00249 -0.00204 0.00038 D104 -3.13716 -0.00029 -0.00982 0.00654 -0.00329 -3.14044 D105 0.03217 0.00030 0.00117 -0.00072 0.00046 0.03263 D106 -3.13039 -0.00009 -0.00249 0.00121 -0.00127 -3.13166 D107 -3.12435 0.00065 0.00861 -0.00434 0.00425 -3.12009 D108 -0.00372 0.00026 0.00495 -0.00242 0.00253 -0.00119 D109 3.13957 0.00011 0.00232 -0.00135 0.00097 3.14055 D110 -0.00182 0.00006 0.00115 -0.00105 0.00011 -0.00171 D111 -0.00405 0.00015 0.00766 -0.00543 0.00223 -0.00182 D112 3.13775 0.00010 0.00650 -0.00513 0.00137 3.13911 D113 -3.13917 0.00008 0.00095 -0.00035 0.00060 -3.13857 D114 0.00122 -0.00011 -0.00295 0.00168 -0.00128 -0.00006 D115 0.00222 0.00013 0.00212 -0.00065 0.00147 0.00369 D116 -3.14058 -0.00006 -0.00178 0.00138 -0.00041 -3.14099 D117 -0.00329 -0.00013 -0.00182 0.00079 -0.00103 -0.00431 D118 3.13732 -0.00027 -0.00423 0.00197 -0.00225 3.13507 D119 3.13952 0.00007 0.00215 -0.00127 0.00087 3.14040 D120 -0.00306 -0.00007 -0.00026 -0.00008 -0.00035 -0.00340 D121 3.12503 -0.00046 -0.00537 0.00265 -0.00271 3.12231 D122 0.00422 -0.00007 -0.00177 0.00078 -0.00099 0.00323 D123 -0.01560 -0.00033 -0.00302 0.00150 -0.00152 -0.01712 D124 -3.13641 0.00006 0.00058 -0.00038 0.00020 -3.13621 Item Value Threshold Converged? Maximum Force 0.003859 0.000002 NO RMS Force 0.000748 0.000001 NO Maximum Displacement 0.336054 0.000006 NO RMS Displacement 0.093005 0.000004 NO Predicted change in Energy=-4.154387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.068271 6.700148 2 9 0 -1.705254 11.021093 3.034255 3 9 0 2.320476 9.181089 -0.076597 4 8 0 1.194578 8.336368 4.496878 5 7 0 1.079330 11.308096 4.971837 6 7 0 2.362796 11.111104 5.337518 7 7 0 2.154379 13.037446 4.177638 8 7 0 -0.467872 7.327192 6.520570 9 7 0 3.553667 3.986308 12.045270 10 6 0 2.964294 12.173878 4.839625 11 6 0 0.976003 12.452946 4.279408 12 6 0 0.052321 10.330594 5.241129 13 6 0 0.073584 9.145824 4.244682 14 6 0 -1.245557 8.325583 4.403438 15 6 0 -1.252334 7.103074 3.484919 16 6 0 -1.415388 7.891765 5.829742 17 6 0 -2.173078 7.340022 8.066831 18 6 0 -0.873115 7.013446 7.798165 19 6 0 2.805338 4.502696 11.325562 20 6 0 0.070827 6.372253 8.718258 21 6 0 -0.193877 6.298028 10.090090 22 6 0 0.696495 5.683316 10.948583 23 6 0 1.880151 5.135053 10.442601 24 6 0 2.159570 5.208532 9.074845 25 6 0 1.258801 5.822583 8.225170 26 6 0 0.197227 9.637453 2.814862 27 6 0 1.226909 9.183959 1.996179 28 6 0 1.314884 9.634534 0.692209 29 6 0 0.411485 10.529585 0.150061 30 6 0 -0.618492 10.990896 0.957686 31 6 0 -0.703663 10.537988 2.259143 32 1 0 4.022252 12.334762 4.965536 33 1 0 0.036732 12.812134 3.893348 34 1 0 1.018009 7.885062 5.340259 35 1 0 -2.074612 8.980974 4.139215 36 1 0 -2.735641 7.177180 8.969843 37 1 0 -1.095225 6.735877 10.494330 38 1 0 0.485799 5.631912 12.006701 39 1 0 3.073681 4.783904 8.686164 40 1 0 1.466608 5.874881 7.166920 41 1 0 1.949916 8.483542 2.382288 42 1 0 0.515082 10.856594 -0.873687 43 1 0 -1.350807 11.695254 0.592337 44 1 0 -0.905510 10.841605 5.214040 45 1 0 0.213588 9.944668 6.244266 46 1 0 -0.402084 6.462796 3.712223 47 1 0 -2.168117 6.531928 3.623497 48 1 0 -1.190938 7.408965 2.441973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.857109 0.000000 3 F 8.628031 5.410131 0.000000 4 O 4.659716 4.213792 4.785172 0.000000 5 N 5.416559 3.404483 5.617053 3.011650 0.000000 6 N 6.232154 4.675698 5.747990 3.125791 1.349005 7 N 7.525195 4.502197 5.744353 4.808666 2.185666 8 N 2.551320 5.227850 7.398272 2.806690 4.543127 9 N 9.322866 12.583435 13.245609 9.025882 10.476850 10 C 7.398495 5.137408 5.791418 4.239794 2.078496 11 C 6.334725 3.284775 5.611366 4.128109 1.341944 12 C 3.997282 2.904506 5.894412 2.415698 1.443183 13 C 4.005991 2.854126 4.870649 1.405507 2.493131 14 C 2.843730 3.058065 5.789576 2.441948 3.824077 15 C 3.740669 3.969774 5.455961 2.921037 5.032872 16 C 1.732193 4.206122 7.106608 2.964139 4.316357 17 C 1.711824 6.252677 9.481402 5.007832 5.991891 18 C 2.537127 6.280806 8.769810 4.113876 5.499472 19 C 8.166277 11.470864 12.334168 7.995156 9.469024 20 C 3.973711 7.554738 9.502629 4.789636 6.278160 21 C 4.686420 8.624176 10.862575 6.112828 7.274501 22 C 6.057271 9.843620 11.680168 6.993659 8.216216 23 C 6.744199 10.118507 11.279088 6.787492 8.287161 24 C 6.280337 9.231006 9.977775 5.627820 7.430093 25 C 4.968488 7.921851 9.018096 4.497043 6.380222 26 C 5.212155 2.362632 3.616212 2.348768 2.867349 27 C 6.358045 3.612512 2.343565 2.640634 3.658999 28 C 7.505697 4.065582 1.344578 4.021842 4.601251 29 C 7.742397 3.611197 2.348203 4.931353 4.929667 30 C 6.836275 2.343951 3.603147 4.781174 4.369968 31 C 5.536899 1.355498 4.054907 3.668502 3.336291 32 H 8.316554 6.185458 6.185854 4.919606 3.116869 33 H 6.246751 2.642042 5.844693 4.662332 2.124212 34 H 4.153776 4.750632 5.720003 0.972700 3.443350 35 H 2.841994 2.349350 6.093432 3.351275 4.007007 36 H 2.444060 7.146228 10.555475 6.066116 6.899459 37 H 4.408811 8.624844 11.374998 6.616208 7.492117 38 H 6.751033 10.693398 12.726696 8.013357 9.058734 39 H 7.102604 9.679091 9.833032 5.805268 7.767801 40 H 4.911071 7.322781 8.008036 3.641709 5.872666 41 H 6.508691 4.497166 2.582634 2.250264 3.929605 42 H 8.764594 4.497663 2.588844 5.971283 5.890024 43 H 7.271062 2.557946 4.499646 5.745132 5.023492 44 H 3.726684 2.328791 6.415227 3.346776 2.053258 45 H 3.665948 3.891634 6.706366 2.569501 2.056094 46 H 4.213990 4.789151 5.399686 2.583658 5.220934 47 H 3.516470 4.551269 6.391886 3.914909 5.930911 48 H 4.636426 3.696321 4.670508 3.282286 5.172771 6 7 8 9 10 6 N 0.000000 7 N 2.258219 0.000000 8 N 4.871374 6.706157 0.000000 9 N 9.857729 12.073970 7.606352 0.000000 10 C 1.318782 1.356444 6.172172 10.922682 0.000000 11 C 2.200757 1.319306 5.777624 11.774418 2.084472 12 C 2.440652 3.588414 3.305751 9.940106 3.469652 13 C 3.208911 4.413494 2.963151 9.979016 4.228389 14 C 4.653155 5.814827 2.466541 10.012964 5.720357 15 C 5.706627 6.877669 3.143372 10.300072 6.732625 16 C 4.988096 6.476938 1.301450 8.864360 6.204711 17 C 6.499566 8.143301 2.301916 7.737634 7.757165 18 C 5.772062 7.652615 1.376556 6.840896 7.078751 19 C 8.928806 11.151616 6.463717 1.159582 10.046874 20 C 6.256136 8.329659 2.456000 5.375120 7.554786 21 C 7.231129 9.267748 3.725014 4.817765 8.489231 22 C 7.982575 10.102196 4.864707 3.499427 9.197265 23 C 7.874516 10.088250 5.069617 2.586275 9.061664 24 C 6.989226 9.234423 4.232788 3.501536 8.191503 25 C 6.125830 8.320987 2.854979 4.819905 7.396591 26 C 3.636637 4.153017 4.417231 11.331441 4.264947 27 C 4.021028 4.524193 5.175903 11.550480 4.476975 28 C 4.985707 4.942953 6.517042 12.876591 5.135161 29 C 5.572745 5.054544 7.184147 13.934983 5.586818 30 C 5.299571 4.716489 6.662664 13.762474 5.413433 31 C 4.382696 4.253977 5.340839 12.522685 4.773776 32 H 2.095114 2.145576 6.903267 10.956226 1.077502 33 H 3.223306 2.148491 6.102582 12.518701 3.142202 34 H 3.495112 5.402785 1.977927 8.160087 4.736306 35 H 5.065962 5.860103 3.314734 10.914665 6.006312 36 H 7.393484 9.012228 3.341290 7.693848 8.632204 37 H 7.595607 9.495805 4.066202 5.619407 8.833303 38 H 8.833044 10.905060 5.820747 3.481568 10.015350 39 H 7.193903 9.449491 4.868337 3.485705 8.331838 40 H 5.618531 7.791738 2.503835 5.632124 6.880169 41 H 3.975920 4.899299 4.930337 10.778235 4.548192 42 H 6.485205 5.741018 8.252146 14.944339 6.354196 43 H 6.053827 5.190587 7.416433 14.650985 6.073601 44 H 3.281723 3.906248 3.774870 10.655752 4.109808 45 H 2.608038 4.195581 2.718807 8.961575 3.809039 46 H 5.647381 7.069522 2.939102 9.550948 6.724581 47 H 6.666025 7.830249 3.452000 10.495010 7.723484 48 H 5.892287 6.773735 4.143002 11.244962 6.761589 11 12 13 14 15 11 C 0.000000 12 C 2.506486 0.000000 13 C 3.428210 1.548237 0.000000 14 C 4.688906 2.531064 1.561452 0.000000 15 C 5.849601 3.899139 2.551103 1.529134 0.000000 16 C 5.378351 2.906634 2.510402 1.500462 2.479278 17 C 7.099526 4.677661 4.787195 3.905391 4.679513 18 C 6.737139 4.289328 4.250943 3.658495 4.330812 19 C 10.779667 8.863624 8.897190 8.884820 9.203389 20 C 7.582714 5.268703 5.263609 4.915896 5.447265 21 C 8.544920 6.311468 6.507709 6.128216 6.737709 22 C 9.507045 7.388314 7.570949 7.320660 7.843464 23 C 9.610098 7.575613 7.600274 7.511393 7.880033 24 C 8.768043 6.735978 6.571460 6.567568 6.817453 25 C 7.720798 5.539156 5.319112 5.209842 5.515019 26 C 3.267780 2.527491 1.517027 2.515195 2.995544 27 C 3.995292 3.636499 2.527326 3.555952 3.562734 28 C 4.574526 4.771922 3.794697 4.694936 4.560496 29 C 4.590153 5.107599 4.335307 5.068987 5.062662 30 C 3.964069 4.385644 3.832441 4.401172 4.680152 31 C 3.251125 3.083304 2.546487 3.128320 3.688116 32 H 3.124799 4.455669 5.126493 6.643740 7.575225 33 H 1.077167 2.823969 3.683290 4.693997 5.867016 34 H 4.689641 2.631160 1.918788 2.489061 3.034510 35 H 4.623905 2.749460 2.157092 1.089350 2.151918 36 H 7.975600 5.623172 5.839046 4.938749 5.682437 37 H 8.694833 6.467996 6.799417 6.296724 7.020781 38 H 10.318811 8.248544 8.530325 8.250034 8.820782 39 H 9.090321 7.194626 6.910404 7.038540 7.151636 40 H 7.200649 5.055913 4.602071 4.582424 4.739013 41 H 4.505967 3.896850 2.725391 3.784316 3.657307 42 H 5.414349 6.154819 5.414735 6.111785 6.017484 43 H 4.425227 5.044039 4.676334 5.088246 5.428152 44 H 2.647650 1.085960 2.184938 2.665160 4.133614 45 H 3.276187 1.086844 2.157797 2.852927 4.223456 46 H 6.172740 4.183766 2.776403 2.158518 1.088370 47 H 6.736034 4.687957 3.499077 2.162549 1.088149 48 H 5.789089 4.232834 2.804542 2.165760 1.088611 16 17 18 19 20 16 C 0.000000 17 C 2.425506 0.000000 18 C 2.222654 1.367018 0.000000 19 C 7.713906 6.591993 5.681322 0.000000 20 C 3.586261 2.529040 1.465853 4.215547 0.000000 21 C 4.709846 3.016051 2.495218 3.707411 1.399108 22 C 5.961529 4.391311 3.762719 2.446058 2.416701 23 C 6.303848 5.189878 4.254630 1.426698 2.788849 24 C 5.523654 4.932665 3.752973 2.445598 2.417489 25 C 4.143775 3.755726 2.479022 3.707602 1.398769 26 C 3.838940 6.203202 5.732744 10.276186 6.747414 27 C 4.831946 7.198113 6.540968 10.556659 7.377571 28 C 6.073374 8.474415 7.883657 11.900648 8.752577 29 C 6.523368 8.917877 8.515099 12.920749 9.529609 30 C 5.828944 8.141595 7.916886 12.700875 9.057235 31 C 4.500914 6.790833 6.567486 11.442805 7.724852 32 H 7.074956 8.540935 7.765617 10.162287 8.077635 33 H 5.483458 7.228086 7.049837 11.486939 8.046924 34 H 2.482148 4.232529 3.221391 7.103436 3.820552 35 H 2.116326 4.257768 4.324659 9.773049 5.689988 36 H 3.480508 1.076302 2.206500 6.588226 2.930438 37 H 4.816323 2.723878 2.719501 4.570825 2.155536 38 H 6.846624 5.050726 4.633256 2.668209 3.396199 39 H 6.161954 5.869053 4.619155 2.667866 3.397206 40 H 3.763212 4.025394 2.677518 4.579235 2.145282 41 H 4.853907 7.114826 6.281911 9.826548 6.937797 42 H 7.579769 9.976239 9.586339 13.944138 10.597740 43 H 6.473107 8.689777 8.606478 13.572345 9.817635 44 H 3.056243 4.691080 4.618826 9.555254 5.762628 45 H 2.653262 3.975185 3.491072 7.883641 4.347777 46 H 2.748204 4.782108 4.149699 8.490729 5.029137 47 H 2.698754 4.516222 4.397356 9.390146 5.567311 48 H 3.429352 5.710375 5.380171 10.165372 6.485258 21 22 23 24 25 21 C 0.000000 22 C 1.381174 0.000000 23 C 2.403823 1.399161 0.000000 24 C 2.785038 2.424233 1.397938 0.000000 25 C 2.411275 2.784342 2.403284 1.382170 0.000000 26 C 8.014591 9.057698 9.015888 7.915398 6.704595 27 C 8.709686 9.627116 9.389484 8.171988 7.078149 28 C 10.086070 11.008530 10.753372 9.516910 8.442725 29 C 10.820199 11.839579 11.712998 10.536659 9.385158 30 C 10.276387 11.389364 11.423560 10.346093 9.113287 31 C 8.919691 10.051599 10.140847 9.113452 7.853647 32 H 8.971006 9.544593 9.296378 8.434403 7.789117 33 H 8.993685 10.051452 10.258094 9.442941 8.313360 34 H 5.152499 6.033602 5.860011 4.734355 3.554506 35 H 6.793253 8.057362 8.376392 7.517983 6.146715 36 H 2.913491 4.233981 5.257836 5.277281 4.283110 37 H 1.080533 2.127085 3.379079 3.865413 3.394795 38 H 2.139875 1.080115 2.153484 3.402431 3.864436 39 H 3.865296 3.402719 2.152415 1.080268 2.141298 40 H 3.388390 3.864033 3.383556 2.136445 1.079728 41 H 8.293524 9.099107 8.728453 7.453856 6.457369 42 H 11.894855 12.905882 12.753738 11.557606 10.425142 43 H 10.985256 12.148525 12.267967 11.240696 9.977898 44 H 6.702715 7.877776 8.225722 7.485456 6.240330 45 H 5.315484 6.365761 6.598170 5.850642 4.691272 46 H 6.383391 7.360663 7.229763 6.073958 4.851298 47 H 6.765291 7.910943 8.052323 7.085016 5.781204 48 H 7.792433 8.882718 8.866359 7.750020 6.477901 26 27 28 29 30 26 C 0.000000 27 C 1.391454 0.000000 28 C 2.398921 1.382424 0.000000 29 C 2.818327 2.425650 1.382450 0.000000 30 C 2.438505 2.783701 2.376581 1.387774 0.000000 31 C 1.389744 2.372689 2.710358 2.385760 1.380641 32 H 5.150891 5.153501 5.734317 6.283716 6.277367 33 H 3.356708 4.263734 4.688081 4.400303 3.516297 34 H 3.181538 3.593556 4.975254 5.856579 5.615272 35 H 2.710374 3.941300 4.878285 4.948961 4.035121 36 H 7.248342 8.268068 9.537535 9.946435 9.122578 37 H 8.310464 9.143522 10.502020 11.120535 10.453710 38 H 10.030829 10.647855 12.030216 12.828586 12.329595 39 H 8.142672 8.217477 9.514478 10.628507 10.577724 40 H 5.891408 6.143615 7.488651 8.486215 8.311187 41 H 2.142557 1.078148 2.141125 3.396453 3.861740 42 H 3.897786 3.397137 2.141295 1.079689 2.157997 43 H 3.401554 3.862900 3.370823 2.158719 1.079762 44 H 2.902080 4.201147 5.180167 5.241728 4.268632 45 H 3.443176 4.433028 5.668719 6.125408 5.452970 46 H 3.353041 3.605989 4.704082 5.467144 5.304527 47 H 3.986606 4.605174 5.509075 5.890701 5.421280 48 H 2.651832 3.032379 3.780737 4.190333 3.919315 31 32 33 34 35 31 C 0.000000 32 H 5.734739 0.000000 33 H 2.896645 4.154737 0.000000 34 H 4.415364 5.381981 5.228049 0.000000 35 H 2.799725 7.007314 4.381325 3.493971 0.000000 36 H 7.775440 9.397034 8.075244 5.269238 5.198616 37 H 9.078969 9.386355 9.042964 5.687780 6.810812 38 H 10.977217 10.344694 10.843604 7.057009 8.925764 39 H 9.417239 8.471027 9.830901 5.003803 8.049538 40 H 7.109213 7.287487 7.802967 2.752955 5.599558 41 H 3.358183 5.079334 4.967926 3.158516 4.419396 42 H 3.376607 6.970060 5.174706 6.906234 5.945894 43 H 2.129859 6.957269 3.750914 6.532351 4.524549 44 H 2.977305 5.155008 2.552457 3.529448 2.446221 45 H 4.132141 4.674786 3.712204 2.388786 3.255120 46 H 4.337002 7.458252 6.367061 2.586505 3.053014 47 H 4.478236 8.590379 6.661469 3.863889 2.504503 48 H 3.172010 7.603236 5.727819 3.675076 2.476434 36 37 38 39 40 36 H 0.000000 37 H 2.282493 0.000000 38 H 4.689140 2.450641 0.000000 39 H 6.289393 4.945648 4.294440 0.000000 40 H 4.754515 4.286720 4.944138 2.465971 0.000000 41 H 8.188829 8.839257 10.144198 7.395202 5.470960 42 H 11.000017 12.198575 13.899732 11.610975 9.506536 43 H 9.618387 11.077464 13.054690 11.526182 9.221697 44 H 5.557288 6.691372 8.672767 8.036500 5.840294 45 H 4.877060 5.483829 7.202751 6.385646 4.357122 46 H 5.796413 6.822902 8.383141 6.296006 3.971471 47 H 5.414966 6.957086 8.839197 7.494172 5.118475 48 H 6.712148 8.081007 9.871848 8.004239 5.633923 41 42 43 44 45 41 H 0.000000 42 H 4.276856 0.000000 43 H 4.941032 2.516768 0.000000 44 H 4.661839 6.251298 4.720926 0.000000 45 H 4.479353 7.182463 6.120146 1.765855 0.000000 46 H 3.374026 6.416949 6.165418 4.656486 4.348991 47 H 4.723091 6.791683 6.042835 4.764170 4.918103 48 H 3.320127 5.078411 4.671079 4.421408 4.781205 46 47 48 46 H 0.000000 47 H 1.769611 0.000000 48 H 1.769482 1.766372 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391879 0.0700650 0.0654829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.1158857728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.0760659970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.052009 0.002045 -0.006302 Rot= 0.999999 -0.000312 -0.000635 0.001308 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39639675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2482 545. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55590583 A.U. after 10 cycles NFock= 10 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 -0.000198412 0.000618920 -0.000199245 2 9 -0.000589996 0.000489761 0.000370609 3 9 -0.000895259 0.000355301 0.000535721 4 8 -0.001591413 -0.000161253 0.000781593 5 7 0.000473142 -0.000810714 0.000882491 6 7 0.000104253 -0.000997502 0.000355254 7 7 -0.000918769 -0.000160581 -0.000144266 8 7 -0.000065164 0.000574867 0.000013803 9 7 -0.000433723 0.000456423 -0.000582874 10 6 -0.001677490 0.000072699 -0.000301803 11 6 0.001377361 0.001389623 -0.000132972 12 6 0.001068341 0.000245359 -0.000357116 13 6 0.000148392 -0.000074931 0.000084856 14 6 0.000599393 0.000015890 0.000157112 15 6 0.000021309 -0.000115392 0.000204684 16 6 0.000243294 -0.000397101 -0.000408037 17 6 -0.000020315 -0.000089441 -0.000093534 18 6 0.000399177 -0.000131795 -0.000134946 19 6 0.000643665 -0.000789514 0.001047816 20 6 0.000271965 -0.000059027 0.000060276 21 6 0.000439701 -0.000308967 -0.000622351 22 6 0.000301425 -0.000012334 -0.000767401 23 6 0.000141308 0.000045857 0.000003998 24 6 -0.000774167 0.000286871 0.000545532 25 6 -0.000470140 0.000275194 0.000196050 26 6 0.000020688 -0.000298630 -0.000595449 27 6 -0.000213629 -0.000074651 0.000239323 28 6 0.000810056 -0.000152094 -0.000600948 29 6 0.000087195 -0.000219213 0.000042831 30 6 0.000024305 -0.000200202 0.000217240 31 6 0.000460523 0.000039177 -0.000372702 32 1 -0.000173826 -0.000056105 -0.000017311 33 1 0.000106098 0.000147489 -0.000254717 34 1 0.000498137 0.000028749 -0.000626755 35 1 -0.000140882 0.000223239 -0.000070205 36 1 0.000076582 -0.000003908 -0.000104343 37 1 -0.000139484 0.000115286 -0.000031686 38 1 0.000282036 -0.000132328 0.000057408 39 1 0.000037590 -0.000025571 0.000249219 40 1 -0.000204485 0.000136118 -0.000081055 41 1 0.000051571 0.000145271 0.000167638 42 1 0.000132143 -0.000044539 0.000071784 43 1 -0.000064789 0.000059547 0.000078296 44 1 -0.000325061 0.000126830 -0.000368118 45 1 0.000017572 -0.000372308 0.000354969 46 1 0.000097036 0.000114249 -0.000024168 47 1 -0.000125300 -0.000264694 0.000020442 48 1 0.000088046 -0.000009927 0.000153057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677490 RMS 0.000443816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780646 RMS 0.000357078 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= -3.57D-04 DEPred=-4.15D-04 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 2.5227D-01 5.7370D-01 Trust test= 8.59D-01 RLast= 1.91D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00482 0.00629 0.00821 Eigenvalues --- 0.01191 0.01228 0.01390 0.01521 0.01700 Eigenvalues --- 0.01733 0.01742 0.01769 0.01826 0.01847 Eigenvalues --- 0.02055 0.02122 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02227 0.02228 0.02246 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02486 Eigenvalues --- 0.02525 0.02559 0.02601 0.04342 0.04566 Eigenvalues --- 0.05051 0.05300 0.05432 0.05651 0.05690 Eigenvalues --- 0.05922 0.07019 0.07529 0.09643 0.12676 Eigenvalues --- 0.15599 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.16182 0.16606 Eigenvalues --- 0.17489 0.18931 0.20169 0.21994 0.22338 Eigenvalues --- 0.22461 0.22881 0.23333 0.23484 0.23722 Eigenvalues --- 0.23820 0.24442 0.24667 0.24945 0.24982 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25230 Eigenvalues --- 0.26070 0.27695 0.27886 0.29510 0.29963 Eigenvalues --- 0.31097 0.31777 0.33638 0.34768 0.34952 Eigenvalues --- 0.34981 0.35053 0.35154 0.35223 0.35841 Eigenvalues --- 0.35941 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36181 0.36222 0.36298 0.36366 0.36488 Eigenvalues --- 0.38347 0.39741 0.41396 0.42164 0.42931 Eigenvalues --- 0.43569 0.43830 0.44992 0.46075 0.46744 Eigenvalues --- 0.47254 0.47336 0.47502 0.47840 0.47970 Eigenvalues --- 0.48487 0.48829 0.49044 0.49904 0.52565 Eigenvalues --- 0.53292 0.53607 0.54474 0.56856 0.60340 Eigenvalues --- 0.63957 0.65259 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.19165396D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54378 0.21491 0.27665 -0.03534 Iteration 1 RMS(Cart)= 0.02353429 RMS(Int)= 0.00006463 Iteration 2 RMS(Cart)= 0.00015447 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27337 -0.00011 0.00093 -0.00095 -0.00002 3.27335 R2 3.23488 0.00037 0.00012 0.00070 0.00082 3.23570 R3 2.56152 0.00082 0.00036 0.00071 0.00107 2.56259 R4 2.54088 -0.00110 -0.00094 -0.00059 -0.00152 2.53936 R5 2.65602 -0.00077 -0.00095 -0.00042 -0.00137 2.65466 R6 1.83814 -0.00065 -0.00088 -0.00012 -0.00100 1.83713 R7 2.54925 -0.00081 0.00052 -0.00149 -0.00097 2.54827 R8 2.53591 0.00113 0.00036 0.00127 0.00163 2.53754 R9 2.72722 -0.00087 -0.00081 -0.00091 -0.00172 2.72550 R10 2.49214 -0.00002 -0.00008 -0.00001 -0.00010 2.49204 R11 2.56331 -0.00023 0.00008 -0.00035 -0.00027 2.56304 R12 2.49313 -0.00178 -0.00021 -0.00199 -0.00220 2.49093 R13 2.45938 -0.00034 -0.00050 0.00013 -0.00037 2.45901 R14 2.60131 -0.00044 -0.00012 -0.00036 -0.00049 2.60083 R15 2.19129 -0.00084 -0.00009 -0.00035 -0.00044 2.19085 R16 2.03618 -0.00018 0.00013 -0.00050 -0.00038 2.03581 R17 2.03555 0.00005 0.00007 0.00007 0.00015 2.03570 R18 2.92574 -0.00031 -0.00077 0.00023 -0.00054 2.92521 R19 2.05217 0.00036 0.00007 0.00067 0.00073 2.05290 R20 2.05384 0.00046 0.00031 0.00031 0.00062 2.05446 R21 2.95072 -0.00125 -0.00102 -0.00070 -0.00172 2.94900 R22 2.86677 -0.00013 0.00102 -0.00154 -0.00052 2.86624 R23 2.88964 0.00001 -0.00011 0.00013 0.00002 2.88966 R24 2.83546 -0.00103 -0.00099 -0.00050 -0.00148 2.83398 R25 2.05857 0.00026 0.00010 0.00037 0.00047 2.05905 R26 2.05672 0.00001 -0.00000 -0.00009 -0.00009 2.05663 R27 2.05630 0.00025 -0.00005 0.00050 0.00045 2.05675 R28 2.05718 -0.00015 0.00004 -0.00023 -0.00019 2.05698 R29 2.58329 0.00024 0.00011 0.00010 0.00021 2.58350 R30 2.03392 -0.00013 0.00005 -0.00028 -0.00023 2.03369 R31 2.77006 0.00012 -0.00018 0.00043 0.00025 2.77031 R32 2.69607 0.00057 0.00002 0.00087 0.00089 2.69696 R33 2.64393 -0.00056 -0.00006 -0.00075 -0.00081 2.64312 R34 2.64329 -0.00083 0.00002 -0.00114 -0.00112 2.64217 R35 2.61004 0.00021 -0.00017 0.00041 0.00025 2.61029 R36 2.04191 0.00015 0.00010 0.00020 0.00030 2.04222 R37 2.64403 -0.00072 0.00012 -0.00112 -0.00099 2.64304 R38 2.04112 0.00001 0.00008 -0.00005 0.00003 2.04115 R39 2.64172 -0.00052 0.00002 -0.00076 -0.00074 2.64098 R40 2.61192 0.00034 -0.00017 0.00058 0.00041 2.61234 R41 2.04141 -0.00005 0.00010 -0.00017 -0.00007 2.04134 R42 2.04039 0.00005 0.00005 0.00002 0.00007 2.04046 R43 2.62947 -0.00043 0.00016 -0.00075 -0.00060 2.62887 R44 2.62624 0.00016 0.00010 -0.00002 0.00008 2.62632 R45 2.61240 -0.00011 0.00018 -0.00028 -0.00009 2.61231 R46 2.03740 0.00000 -0.00009 0.00011 0.00003 2.03743 R47 2.61245 -0.00027 0.00010 -0.00035 -0.00025 2.61220 R48 2.62251 0.00014 -0.00018 0.00031 0.00013 2.62265 R49 2.04032 -0.00007 0.00004 -0.00015 -0.00011 2.04021 R50 2.60903 -0.00028 -0.00001 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D98 -3.13319 -0.00002 -0.00010 -0.00029 -0.00039 -3.13358 D99 3.13862 0.00002 0.00006 0.00028 0.00034 3.13896 D100 0.00475 0.00000 -0.00009 0.00019 0.00010 0.00486 D101 3.13104 0.00003 0.00005 0.00140 0.00145 3.13249 D102 -0.00978 -0.00003 -0.00030 -0.00005 -0.00035 -0.01013 D103 0.00038 -0.00007 -0.00074 -0.00189 -0.00263 -0.00225 D104 -3.14044 -0.00013 -0.00108 -0.00335 -0.00443 3.13831 D105 0.03263 0.00004 0.00067 -0.00032 0.00035 0.03298 D106 -3.13166 -0.00001 -0.00028 -0.00084 -0.00113 -3.13279 D107 -3.12009 0.00014 0.00147 0.00303 0.00449 -3.11560 D108 -0.00119 0.00009 0.00051 0.00250 0.00301 0.00182 D109 3.14055 0.00004 0.00030 0.00099 0.00129 -3.14134 D110 -0.00171 0.00001 0.00053 -0.00003 0.00050 -0.00120 D111 -0.00182 0.00010 0.00065 0.00245 0.00310 0.00128 D112 3.13911 0.00007 0.00088 0.00143 0.00231 3.14142 D113 -3.13857 0.00001 0.00018 0.00045 0.00063 -3.13794 D114 -0.00006 -0.00005 -0.00010 -0.00140 -0.00149 -0.00155 D115 0.00369 0.00005 -0.00005 0.00147 0.00142 0.00511 D116 -3.14099 -0.00002 -0.00033 -0.00037 -0.00070 3.14149 D117 -0.00431 -0.00003 -0.00019 -0.00091 -0.00111 -0.00542 D118 3.13507 -0.00007 -0.00038 -0.00199 -0.00237 3.13270 D119 3.14040 0.00004 0.00009 0.00095 0.00105 3.14145 D120 -0.00340 -0.00000 -0.00009 -0.00012 -0.00022 -0.00362 D121 3.12231 -0.00008 -0.00098 -0.00162 -0.00260 3.11972 D122 0.00323 -0.00003 -0.00004 -0.00109 -0.00114 0.00209 D123 -0.01712 -0.00004 -0.00080 -0.00056 -0.00136 -0.01848 D124 -3.13621 0.00001 0.00014 -0.00004 0.00010 -3.13611 Item Value Threshold Converged? Maximum Force 0.001781 0.000002 NO RMS Force 0.000357 0.000001 NO Maximum Displacement 0.111997 0.000006 NO RMS Displacement 0.023562 0.000004 NO Predicted change in Energy=-5.961552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.909639 8.065375 6.689333 2 9 0 -1.699142 11.039533 3.041774 3 9 0 2.305272 9.181716 -0.086201 4 8 0 1.181378 8.321319 4.481904 5 7 0 1.080642 11.282749 4.990624 6 7 0 2.357371 11.069793 5.368823 7 7 0 2.178042 13.009901 4.222514 8 7 0 -0.473403 7.328231 6.509864 9 7 0 3.576892 4.031210 12.040366 10 6 0 2.971229 12.132530 4.886309 11 6 0 0.994824 12.435069 4.306574 12 6 0 0.043209 10.312378 5.240163 13 6 0 0.063146 9.135062 4.235329 14 6 0 -1.255190 8.314532 4.390296 15 6 0 -1.255865 7.088636 3.476264 16 6 0 -1.424147 7.884344 5.816979 17 6 0 -2.176638 7.341921 8.057233 18 6 0 -0.875602 7.018678 7.789164 19 6 0 2.819743 4.538493 11.323793 20 6 0 0.072265 6.385499 8.710980 21 6 0 -0.190109 6.314054 10.082972 22 6 0 0.704498 5.707156 10.942831 23 6 0 1.890458 5.163265 10.438979 24 6 0 2.167092 5.234462 9.070936 25 6 0 1.262518 5.840881 8.219466 26 6 0 0.187979 9.635283 2.808889 27 6 0 1.213733 9.179275 1.987214 28 6 0 1.305162 9.638292 0.686483 29 6 0 0.409109 10.544742 0.151470 30 6 0 -0.615721 11.010424 0.963245 31 6 0 -0.704278 10.549429 2.261421 32 1 0 4.028962 12.282872 5.024802 33 1 0 0.063668 12.805422 3.911301 34 1 0 1.008409 7.867330 5.323978 35 1 0 -2.084960 8.968225 4.123093 36 1 0 -2.737376 7.181065 8.961592 37 1 0 -1.093306 6.749152 10.486487 38 1 0 0.496078 5.658108 12.001528 39 1 0 3.083569 4.813697 8.683727 40 1 0 1.468732 5.891542 7.160787 41 1 0 1.931761 8.471625 2.369444 42 1 0 0.516000 10.878267 -0.869774 43 1 0 -1.341035 11.725294 0.604238 44 1 0 -0.910395 10.831645 5.206206 45 1 0 0.190676 9.916421 6.241870 46 1 0 -0.402254 6.454064 3.706721 47 1 0 -2.168797 6.512633 3.615415 48 1 0 -1.193919 7.391417 2.432549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859589 0.000000 3 F 8.622609 5.410272 0.000000 4 O 4.655606 4.214268 4.782364 0.000000 5 N 5.399949 3.403581 5.629228 3.006494 0.000000 6 N 6.205777 4.676684 5.772767 3.118284 1.348489 7 N 7.511193 4.506556 5.765085 4.800356 2.185711 8 N 2.551634 5.225308 7.393545 2.799490 4.512356 9 N 9.326474 12.566932 13.236252 9.015203 10.417051 10 C 7.374093 5.138999 5.820366 4.229945 2.075410 11 C 6.325868 3.287049 5.621215 4.121708 1.342807 12 C 3.983519 2.897836 5.896226 2.415512 1.442275 13 C 4.000477 2.856088 4.868771 1.404785 2.493657 14 C 2.843387 3.072659 5.785147 2.438299 3.824502 15 C 3.743368 3.999358 5.454708 2.910494 5.034196 16 C 1.732184 4.211009 7.102061 2.960089 4.301858 17 C 1.712257 6.249413 9.475647 5.001846 5.961886 18 C 2.538210 6.275604 8.764592 4.106825 5.462694 19 C 8.169635 11.457560 12.329321 7.987832 9.413739 20 C 3.975021 7.545715 9.497134 4.781487 6.232249 21 C 4.688257 8.613118 10.856449 6.105903 7.227361 22 C 6.059325 9.830484 11.673671 6.986046 8.164403 23 C 6.747074 10.106156 11.273839 6.779590 8.233375 24 C 6.281663 9.219403 9.972616 5.617787 7.376387 25 C 4.969565 7.912390 9.012915 4.486483 6.330279 26 C 5.207466 2.363763 3.615273 2.347834 2.875927 27 C 6.352393 3.613515 2.343185 2.638298 3.669167 28 C 7.501522 4.066536 1.343771 4.019324 4.613056 29 C 7.739832 3.611564 2.347288 4.928759 4.940953 30 C 6.835457 2.344127 3.602459 4.779311 4.378538 31 C 5.535391 1.356063 4.054548 3.667522 3.342491 32 H 8.288675 6.187848 6.221787 4.908908 3.113520 33 H 6.247084 2.642336 5.842607 4.656397 2.125490 34 H 4.153856 4.754173 5.716599 0.972169 3.432409 35 H 2.842679 2.368211 6.085875 3.349059 4.016300 36 H 2.444348 7.142125 10.549571 6.060067 6.868017 37 H 4.410202 8.613835 11.368792 6.610666 7.448762 38 H 6.753758 10.679696 12.720149 8.006689 9.007278 39 H 7.104193 9.667832 9.828376 5.794571 7.713582 40 H 4.911003 7.314609 8.002742 3.628058 5.824546 41 H 6.501203 4.497736 2.583395 2.246810 3.936674 42 H 8.762846 4.498118 2.587231 5.968347 5.901414 43 H 7.272132 2.557360 4.499117 5.743335 5.029984 44 H 3.721410 2.313029 6.408771 3.346918 2.052852 45 H 3.638482 3.882449 6.712361 2.573581 2.055360 46 H 4.216548 4.811506 5.399726 2.568159 5.211869 47 H 3.522617 4.587206 6.390873 3.904589 5.933301 48 H 4.638763 3.732982 4.668363 3.272096 5.182648 6 7 8 9 10 6 N 0.000000 7 N 2.260576 0.000000 8 N 4.828514 6.674092 0.000000 9 N 9.774373 11.987180 7.606688 0.000000 10 C 1.318730 1.356300 6.130474 10.824913 0.000000 11 C 2.202018 1.318143 5.752389 11.709119 2.081778 12 C 2.438356 3.587444 3.283925 9.908721 3.465757 13 C 3.208031 4.414445 2.953986 9.965658 4.226764 14 C 4.647535 5.819082 2.465065 10.010966 5.717146 15 C 5.699725 6.885490 3.142034 10.297924 6.730335 16 C 4.964655 6.464473 1.301255 8.864964 6.183248 17 C 6.456146 8.111369 2.301206 7.741400 7.713963 18 C 5.720289 7.611865 1.376298 6.842688 7.026817 19 C 8.850612 11.072700 6.465398 1.159348 9.956582 20 C 6.191472 8.274256 2.455893 5.376793 7.487353 21 C 7.164489 9.208011 3.725039 4.820069 8.417483 22 C 7.909452 10.033149 4.864826 3.502004 9.116191 23 C 7.798177 10.014831 5.070786 2.586513 8.976127 24 C 6.913243 9.163229 4.232632 3.500410 8.108087 25 C 6.055278 8.258853 2.854536 4.819804 7.322191 26 C 3.649294 4.164940 4.411024 11.318593 4.277662 27 C 4.039461 4.538738 5.169831 11.539193 4.496138 28 C 5.008059 4.963182 6.512407 12.865100 5.160963 29 C 5.593941 5.077354 7.180107 13.921451 5.612863 30 C 5.315254 4.735594 6.659113 13.747366 5.432841 31 C 4.393225 4.267033 5.336543 12.507733 4.785979 32 H 2.093831 2.144328 6.857491 10.840316 1.077304 33 H 3.224570 2.146914 6.086098 12.466405 3.139639 34 H 3.475267 5.387699 1.972998 8.150018 4.715522 35 H 5.069787 5.875220 3.314117 10.913932 6.013350 36 H 7.347560 8.977500 3.340389 7.698729 8.585633 37 H 7.534294 9.441189 4.066097 5.622499 8.767165 38 H 8.760337 10.834709 5.821304 3.484210 9.933319 39 H 7.117210 9.375508 4.868327 3.481764 8.246109 40 H 5.551135 7.733538 2.501933 5.631648 6.810336 41 H 3.990977 4.908204 4.922931 10.768031 4.562600 42 H 6.507490 5.765209 8.248680 14.930605 6.382305 43 H 6.067055 5.208265 7.413728 14.634547 6.090779 44 H 3.280466 3.905239 3.763562 10.634257 4.106293 45 H 2.605196 4.194882 2.685433 8.928870 3.805280 46 H 5.628771 7.064202 2.937148 9.547433 6.709455 47 H 6.657953 7.840794 3.452157 10.495247 7.721287 48 H 5.896085 6.792750 4.140969 11.241075 6.771082 11 12 13 14 15 11 C 0.000000 12 C 2.506587 0.000000 13 C 3.429744 1.547954 0.000000 14 C 4.695573 2.529723 1.560543 0.000000 15 C 5.859980 3.897620 2.550260 1.529142 0.000000 16 C 5.370460 2.895029 2.505584 1.499677 2.477987 17 C 7.075717 4.656953 4.779010 3.904031 4.679450 18 C 6.705537 4.264983 4.241471 3.657271 4.330197 19 C 10.720429 8.835012 8.886709 8.884646 9.203126 20 C 7.539708 5.240972 5.252774 4.914429 5.446154 21 C 8.499274 6.284412 6.497473 6.127223 6.736795 22 C 9.454576 7.359741 7.559924 7.319460 7.842266 23 C 9.554459 7.546746 7.589435 7.510802 7.879455 24 C 8.713328 6.706037 6.559296 6.565610 6.815787 25 C 7.672399 5.509742 5.306928 5.207720 5.513358 26 C 3.276104 2.527945 1.516751 2.515546 3.002580 27 C 4.003442 3.638093 2.525832 3.552206 3.561875 28 C 4.585121 4.773146 3.793436 4.693185 4.565357 29 C 4.602313 5.107119 4.334142 5.070638 5.076520 30 C 3.975088 4.383319 3.832020 4.406976 4.701646 31 C 3.259638 3.080233 2.546701 3.135344 3.709068 32 H 3.121700 4.451456 5.124420 6.638719 7.570169 33 H 1.077244 2.825166 3.684635 4.704988 5.883201 34 H 4.679694 2.629999 1.919850 2.489103 3.024458 35 H 4.640878 2.753851 2.157496 1.089601 2.153750 36 H 7.950035 5.602303 5.830831 4.937445 5.682626 37 H 8.653396 6.442993 6.790208 6.296043 7.020321 38 H 10.265878 8.220910 8.520005 8.249507 8.820195 39 H 9.033694 7.165013 6.898217 7.036634 7.150084 40 H 7.154640 5.026401 4.588508 4.578892 4.736262 41 H 4.509901 3.898208 2.722756 3.776928 3.646734 42 H 5.426553 6.154274 5.413493 6.113771 6.032317 43 H 4.434784 5.040264 4.676093 5.096558 5.454758 44 H 2.647672 1.086348 2.183753 2.668417 4.137893 45 H 3.276524 1.087173 2.157080 2.843397 4.211583 46 H 6.171229 4.175699 2.771962 2.157803 1.088322 47 H 6.749922 4.687305 3.498999 2.163783 1.088387 48 H 5.808700 4.236177 2.805446 2.165334 1.088510 16 17 18 19 20 16 C 0.000000 17 C 2.424707 0.000000 18 C 2.222565 1.367129 0.000000 19 C 7.715590 6.594957 5.683352 0.000000 20 C 3.586228 2.529762 1.465985 4.217447 0.000000 21 C 4.710345 3.017686 2.495586 3.708297 1.398680 22 C 5.962016 4.393185 3.763299 2.446461 2.416821 23 C 6.305058 5.192353 4.256191 1.427168 2.790280 24 C 5.523324 4.933251 3.752912 2.446567 2.417179 25 C 4.143170 3.755960 2.478694 3.709179 1.398177 26 C 3.835798 6.196454 5.725467 10.266793 6.738633 27 C 4.827251 7.191357 6.534228 10.549305 7.370018 28 C 6.070210 8.469015 7.878210 11.893455 8.746043 29 C 6.522003 8.913205 8.509875 12.911505 9.522498 30 C 5.829637 8.137509 7.911685 12.689731 9.049346 31 C 4.501431 6.785823 6.561365 11.431390 7.716097 32 H 7.050602 8.492238 7.707671 10.055591 8.001398 33 H 5.482901 7.215093 7.028973 11.440415 8.015759 34 H 2.482069 4.229807 3.216653 7.096469 3.813656 35 H 2.116772 4.258019 4.324738 9.773880 5.689710 36 H 3.479621 1.076181 2.206164 6.591264 2.930839 37 H 4.816889 2.725116 2.719483 4.571657 2.154814 38 H 6.847776 5.053325 4.634292 2.666887 3.396530 39 H 6.161705 5.869769 4.619222 2.667450 3.396947 40 H 3.761094 4.024418 2.676041 4.581112 2.144111 41 H 4.846908 7.106766 6.274210 9.820306 6.929988 42 H 7.578945 9.972336 9.581764 13.934957 10.591162 43 H 6.475528 8.686732 8.601862 13.559905 9.809694 44 H 3.053451 4.680801 4.605606 9.536381 5.746066 45 H 2.630118 3.940529 3.453692 7.852391 4.310213 46 H 2.746480 4.781598 4.148396 8.489433 5.027174 47 H 2.698699 4.518575 4.398706 9.391584 5.568061 48 H 3.427878 5.710101 5.378995 10.163802 6.483347 21 22 23 24 25 21 C 0.000000 22 C 1.381305 0.000000 23 C 2.404124 1.398637 0.000000 24 C 2.783187 2.422109 1.397548 0.000000 25 C 2.409703 2.783161 2.404102 1.382388 0.000000 26 C 8.005361 9.047540 9.006423 7.905526 6.695258 27 C 8.701813 9.618628 9.381824 8.163918 7.070235 28 C 10.078710 11.000332 10.746145 9.509768 8.436113 29 C 10.811683 11.829748 11.704167 10.528363 9.378015 30 C 10.266765 11.378039 11.413139 10.336365 9.105203 31 C 8.909514 10.039878 10.129950 9.102919 7.844554 32 H 8.888894 9.450671 9.196484 8.337736 7.704437 33 H 8.960568 10.011915 10.215199 9.400301 8.276615 34 H 5.147537 6.027456 5.852625 4.723794 3.543293 35 H 6.793765 8.057572 8.376878 7.516787 6.145419 36 H 2.915093 4.236061 5.260327 5.277786 4.283223 37 H 1.080694 2.127464 3.379370 3.863711 3.393265 38 H 2.140555 1.080131 2.151911 3.400020 3.863266 39 H 3.863408 3.400264 2.150958 1.080233 2.141697 40 H 3.386655 3.862888 3.384491 2.137318 1.079765 41 H 8.285889 9.091283 8.721488 7.446113 6.449145 42 H 11.886684 12.896261 12.745128 11.549734 10.418581 43 H 10.975087 12.136255 12.256627 11.230442 9.969780 44 H 6.686575 7.859843 8.207145 7.465623 6.221657 45 H 5.279783 6.330952 6.564867 5.816405 4.655079 46 H 6.381315 7.358265 7.228139 6.071554 4.848952 47 H 6.766382 7.911740 8.053531 7.084939 5.781216 48 H 7.790848 8.880631 8.864590 7.747065 6.475080 26 27 28 29 30 26 C 0.000000 27 C 1.391138 0.000000 28 C 2.398482 1.382374 0.000000 29 C 2.817425 2.425257 1.382317 0.000000 30 C 2.437898 2.783617 2.376791 1.387845 0.000000 31 C 1.389787 2.373032 2.710803 2.385695 1.380442 32 H 5.164605 5.175400 5.764886 6.314570 6.299877 33 H 3.358652 4.263062 4.687374 4.400719 3.517758 34 H 3.181892 3.591288 4.973000 5.855128 5.615410 35 H 2.708939 3.935467 4.873624 4.947684 4.039045 36 H 7.241315 8.261117 9.531921 9.941475 9.118057 37 H 8.301624 9.135949 10.494754 11.111990 10.444074 38 H 10.020851 10.639554 12.021927 12.818370 12.317754 39 H 8.133010 8.209619 9.507647 10.620593 10.568350 40 H 5.881747 6.135151 7.482079 8.479717 8.304062 41 H 2.141959 1.078162 2.141517 3.396423 3.861678 42 H 3.896815 3.396437 2.140619 1.079632 2.158289 43 H 3.400958 3.862858 3.371158 2.159099 1.079817 44 H 2.895658 4.195730 5.173073 5.231993 4.256937 45 H 3.444475 4.437581 5.672898 6.126620 5.450781 46 H 3.357772 3.604843 4.709184 5.480124 5.322842 47 H 3.994474 4.604729 5.515141 5.907826 5.447585 48 H 2.661994 3.031757 3.787163 4.209095 3.948466 31 32 33 34 35 31 C 0.000000 32 H 5.748449 0.000000 33 H 2.898508 4.151687 0.000000 34 H 4.416584 5.358196 5.222350 0.000000 35 H 2.805765 7.012847 4.402901 3.496145 0.000000 36 H 7.769920 9.343987 8.061307 5.266318 5.199101 37 H 9.068912 9.310730 9.013882 5.684983 6.811787 38 H 10.965198 10.249072 10.803834 7.052150 8.926834 39 H 9.407041 8.370787 9.785883 4.991881 8.048178 40 H 7.100823 7.208767 7.767567 2.736696 5.596633 41 H 3.358220 5.096546 4.964764 3.153890 4.410890 42 H 3.376624 7.004273 5.174669 6.904402 5.944911 43 H 2.129406 6.977761 3.751870 6.532971 4.531798 44 H 2.965449 5.151332 2.553698 3.533107 2.454602 45 H 4.128635 4.670523 3.714029 2.389559 3.250664 46 H 4.353404 7.439625 6.371709 2.569593 3.053829 47 H 4.502648 8.584536 6.683609 3.853443 2.508923 48 H 3.200325 7.610821 5.751494 3.665665 2.477542 36 37 38 39 40 36 H 0.000000 37 H 2.283598 0.000000 38 H 4.692103 2.451911 0.000000 39 H 6.290074 4.943906 4.291380 0.000000 40 H 4.753642 4.284835 4.943007 2.467547 0.000000 41 H 8.180636 8.832006 10.136770 7.387643 5.461520 42 H 10.995886 12.190329 13.889595 11.603482 9.500791 43 H 9.614839 11.067167 13.041623 11.516311 9.214976 44 H 5.546847 6.676943 8.655637 8.016271 5.821104 45 H 4.842783 5.449493 7.169390 6.353683 4.321746 46 H 5.796119 6.821280 8.381191 6.293834 3.968324 47 H 5.417720 6.958753 8.840738 7.494098 5.117327 48 H 6.712295 8.080132 9.870450 8.001172 5.629882 41 42 43 44 45 41 H 0.000000 42 H 4.276545 0.000000 43 H 4.941003 2.517686 0.000000 44 H 4.657764 6.241338 4.707671 0.000000 45 H 4.484919 7.183764 6.115640 1.767086 0.000000 46 H 3.362512 6.431257 6.188099 4.655091 4.332028 47 H 4.712183 6.810566 6.076530 4.771588 4.904198 48 H 3.307675 5.097773 4.706045 4.428174 4.775320 46 47 48 46 H 0.000000 47 H 1.769870 0.000000 48 H 1.768863 1.766867 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387638 0.0704126 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.9009321698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8611046815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.001364 -0.000221 0.002647 Rot= 1.000000 0.000074 -0.000121 -0.000054 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= 39639675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1368 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1307 832. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55596112 A.U. after 9 cycles NFock= 9 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 0.000001551 -0.000040057 -0.000108880 2 9 -0.000480258 -0.000082900 0.000000283 3 9 -0.000368759 0.000166082 0.000221247 4 8 -0.000509949 0.000013116 0.000234793 5 7 -0.000532149 -0.000757500 0.000182027 6 7 -0.000054668 0.000299596 -0.000239042 7 7 -0.000192150 -0.000469930 0.000239546 8 7 -0.000153176 -0.000093379 -0.000074368 9 7 -0.000325184 0.000113256 -0.000119823 10 6 0.000444848 0.000235471 -0.000070070 11 6 0.000098197 0.000389439 -0.000030482 12 6 0.000338978 0.000185262 0.000008587 13 6 0.000308766 -0.000051094 0.000111512 14 6 0.000305768 0.000024294 0.000086054 15 6 -0.000055493 -0.000011166 0.000045996 16 6 -0.000080528 0.000049669 -0.000003480 17 6 0.000065167 0.000141850 0.000116672 18 6 0.000069760 -0.000104265 -0.000042173 19 6 0.000531682 -0.000174322 0.000135717 20 6 0.000055369 -0.000002053 0.000004126 21 6 0.000151165 -0.000133457 -0.000151269 22 6 -0.000021092 0.000062677 -0.000334162 23 6 -0.000050132 -0.000051131 0.000134133 24 6 -0.000286489 0.000112871 0.000122661 25 6 -0.000063741 0.000081097 0.000093050 26 6 0.000038526 0.000049465 -0.000147617 27 6 -0.000108421 -0.000134978 0.000037093 28 6 0.000340687 -0.000108658 -0.000340817 29 6 0.000044621 -0.000064888 0.000037070 30 6 0.000001141 -0.000056012 0.000088587 31 6 0.000257446 0.000079571 -0.000173378 32 1 0.000037698 0.000016064 0.000012767 33 1 0.000040156 0.000016474 -0.000034897 34 1 0.000123381 0.000107738 -0.000153401 35 1 -0.000111787 0.000216510 -0.000121068 36 1 0.000009633 0.000025555 -0.000015020 37 1 -0.000053107 0.000023628 0.000011895 38 1 0.000076087 -0.000043283 0.000034427 39 1 0.000031533 -0.000019447 0.000063569 40 1 -0.000040476 0.000018860 -0.000021653 41 1 -0.000002528 0.000085446 0.000077211 42 1 0.000051780 -0.000019252 0.000017180 43 1 -0.000025802 0.000023040 0.000021768 44 1 0.000013326 -0.000030346 -0.000078727 45 1 0.000033147 -0.000086350 0.000099573 46 1 0.000019333 0.000065469 -0.000008429 47 1 -0.000023532 -0.000065617 0.000011596 48 1 0.000049678 -0.000002414 0.000019616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757500 RMS 0.000175832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457922 RMS 0.000113266 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= -5.53D-05 DEPred=-5.96D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 4.2426D-01 1.7895D-01 Trust test= 9.27D-01 RLast= 5.97D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00547 0.00735 0.00827 Eigenvalues --- 0.01161 0.01226 0.01377 0.01553 0.01713 Eigenvalues --- 0.01736 0.01748 0.01818 0.01846 0.01921 Eigenvalues --- 0.02098 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02225 0.02227 0.02228 0.02241 0.02256 Eigenvalues --- 0.02262 0.02263 0.02281 0.02293 0.02297 Eigenvalues --- 0.02301 0.02316 0.02318 0.02391 0.02487 Eigenvalues --- 0.02535 0.02578 0.02795 0.04337 0.04636 Eigenvalues --- 0.05066 0.05304 0.05434 0.05632 0.05687 Eigenvalues --- 0.05912 0.07078 0.07388 0.09622 0.12701 Eigenvalues --- 0.15631 0.15807 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16047 0.16589 Eigenvalues --- 0.17335 0.18954 0.20728 0.21992 0.22333 Eigenvalues --- 0.22399 0.22842 0.23418 0.23515 0.23610 Eigenvalues --- 0.23766 0.24422 0.24551 0.24872 0.24948 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25121 Eigenvalues --- 0.26499 0.27757 0.29322 0.29512 0.30094 Eigenvalues --- 0.31097 0.32779 0.33490 0.34722 0.34953 Eigenvalues --- 0.34983 0.35043 0.35083 0.35425 0.35826 Eigenvalues --- 0.35949 0.35952 0.35994 0.36004 0.36038 Eigenvalues --- 0.36177 0.36219 0.36300 0.36426 0.36478 Eigenvalues --- 0.38402 0.39383 0.41228 0.42164 0.42920 Eigenvalues --- 0.43589 0.43882 0.44674 0.45999 0.46083 Eigenvalues --- 0.47206 0.47307 0.47468 0.47843 0.47939 Eigenvalues --- 0.48419 0.48853 0.48908 0.49827 0.52632 Eigenvalues --- 0.52822 0.53594 0.54492 0.56524 0.60090 Eigenvalues --- 0.63905 0.65694 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.75509499D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73332 0.46300 -0.17296 -0.23888 0.21552 Iteration 1 RMS(Cart)= 0.01936187 RMS(Int)= 0.00008580 Iteration 2 RMS(Cart)= 0.00014999 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27335 -0.00007 0.00004 -0.00073 -0.00069 3.27267 R2 3.23570 0.00011 0.00031 0.00028 0.00059 3.23629 R3 2.56259 0.00032 0.00034 0.00044 0.00078 2.56337 R4 2.53936 -0.00046 -0.00057 -0.00027 -0.00083 2.53852 R5 2.65466 -0.00036 -0.00051 -0.00023 -0.00075 2.65391 R6 1.83713 -0.00021 -0.00022 -0.00019 -0.00041 1.83672 R7 2.54827 0.00018 -0.00055 0.00016 -0.00039 2.54788 R8 2.53754 0.00021 0.00072 0.00011 0.00083 2.53836 R9 2.72550 -0.00031 -0.00065 -0.00033 -0.00099 2.72452 R10 2.49204 0.00006 -0.00009 0.00019 0.00010 2.49214 R11 2.56304 -0.00020 0.00001 -0.00051 -0.00050 2.56253 R12 2.49093 -0.00011 -0.00102 0.00002 -0.00100 2.48992 R13 2.45901 -0.00011 0.00006 -0.00021 -0.00014 2.45887 R14 2.60083 -0.00010 0.00002 -0.00042 -0.00040 2.60042 R15 2.19085 -0.00034 -0.00013 -0.00024 -0.00037 2.19048 R16 2.03581 0.00004 -0.00020 0.00006 -0.00014 2.03567 R17 2.03570 -0.00001 0.00004 -0.00002 0.00003 2.03572 R18 2.92521 -0.00009 0.00041 -0.00081 -0.00040 2.92481 R19 2.05290 -0.00002 0.00023 0.00008 0.00031 2.05321 R20 2.05446 0.00013 -0.00010 0.00060 0.00050 2.05496 R21 2.94900 -0.00022 0.00140 -0.00310 -0.00170 2.94730 R22 2.86624 0.00011 -0.00074 0.00045 -0.00029 2.86596 R23 2.88966 -0.00002 0.00004 -0.00006 -0.00002 2.88964 R24 2.83398 -0.00013 0.00070 -0.00175 -0.00105 2.83293 R25 2.05905 0.00024 0.00018 0.00048 0.00066 2.05971 R26 2.05663 -0.00002 -0.00012 0.00005 -0.00007 2.05656 R27 2.05675 0.00006 0.00015 0.00022 0.00036 2.05712 R28 2.05698 -0.00002 -0.00001 -0.00015 -0.00016 2.05683 R29 2.58350 0.00004 -0.00016 0.00038 0.00022 2.58372 R30 2.03369 -0.00002 -0.00009 -0.00009 -0.00018 2.03351 R31 2.77031 -0.00000 0.00014 0.00005 0.00019 2.77050 R32 2.69696 0.00017 0.00024 0.00051 0.00076 2.69771 R33 2.64312 -0.00017 -0.00025 -0.00040 -0.00065 2.64247 R34 2.64217 -0.00020 -0.00029 -0.00062 -0.00090 2.64127 R35 2.61029 -0.00003 0.00008 0.00009 0.00017 2.61046 R36 2.04222 0.00006 0.00010 0.00012 0.00022 2.04244 R37 2.64304 -0.00015 -0.00029 -0.00052 -0.00081 2.64223 R38 2.04115 0.00002 0.00001 0.00001 0.00002 2.04117 R39 2.64098 -0.00016 -0.00023 -0.00040 -0.00063 2.64035 R40 2.61234 0.00002 0.00012 0.00022 0.00034 2.61267 R41 2.04134 0.00001 -0.00002 -0.00004 -0.00006 2.04128 R42 2.04046 0.00001 0.00001 0.00003 0.00004 2.04050 R43 2.62887 -0.00009 -0.00024 -0.00024 -0.00048 2.62839 R44 2.62632 0.00014 -0.00020 0.00050 0.00030 2.62662 R45 2.61231 0.00003 -0.00001 -0.00009 -0.00010 2.61220 R46 2.03743 -0.00003 0.00006 -0.00009 -0.00003 2.03740 R47 2.61220 -0.00012 0.00004 -0.00045 -0.00040 2.61180 R48 2.62265 0.00005 0.00003 0.00021 0.00024 2.62288 R49 2.04021 -0.00002 -0.00002 -0.00009 -0.00011 2.04009 R50 2.60866 -0.00009 -0.00013 -0.00018 -0.00031 2.60835 R51 2.04056 0.00003 0.00003 0.00006 0.00009 2.04065 A1 1.56185 -0.00004 0.00025 -0.00080 -0.00055 1.56130 A2 1.85555 0.00013 0.00045 0.00111 0.00156 1.85711 A3 1.91654 -0.00031 0.00083 -0.00053 0.00030 1.91685 A4 2.12498 0.00021 -0.00098 0.00095 -0.00003 2.12495 A5 2.23894 0.00010 0.00016 -0.00040 -0.00024 2.23871 A6 1.78323 0.00033 -0.00184 0.00066 -0.00118 1.78205 A7 1.78405 0.00035 -0.00127 0.00060 -0.00067 1.78338 A8 1.95795 0.00009 0.00084 -0.00044 0.00040 1.95835 A9 2.01325 -0.00034 0.00205 -0.00069 0.00136 2.01461 A10 2.12053 0.00018 -0.00109 0.00033 -0.00076 2.11977 A11 2.14937 0.00016 -0.00096 0.00036 -0.00060 2.14877 A12 1.92767 -0.00002 0.00022 -0.00005 0.00018 1.92785 A13 2.13790 0.00006 0.00015 0.00075 0.00090 2.13880 A14 2.21753 -0.00003 -0.00037 -0.00069 -0.00106 2.21647 A15 1.97157 0.00010 0.00050 0.00072 0.00122 1.97280 A16 1.88011 -0.00002 -0.00040 -0.00027 -0.00067 1.87944 A17 1.88272 -0.00001 -0.00053 0.00077 0.00024 1.88296 A18 1.93324 -0.00003 -0.00027 -0.00030 -0.00057 1.93267 A19 1.89585 -0.00009 0.00021 -0.00131 -0.00110 1.89475 A20 1.89859 0.00005 0.00050 0.00043 0.00093 1.89952 A21 1.91440 -0.00020 0.00115 -0.00211 -0.00096 1.91344 A22 1.92886 0.00010 0.00250 -0.00384 -0.00134 1.92752 A23 1.86565 0.00005 -0.00183 0.00227 0.00043 1.86608 A24 1.90134 0.00001 0.00141 -0.00144 -0.00003 1.90132 A25 1.93983 0.00028 -0.00095 0.00306 0.00211 1.94194 A26 1.91381 -0.00023 -0.00230 0.00207 -0.00023 1.91358 A27 1.94179 0.00005 -0.00002 0.00018 0.00016 1.94194 A28 1.91822 -0.00001 0.00453 -0.00661 -0.00208 1.91614 A29 1.87920 -0.00008 -0.00218 0.00209 -0.00008 1.87912 A30 1.91626 -0.00008 -0.00015 -0.00108 -0.00124 1.91502 A31 1.91139 0.00004 -0.00100 0.00247 0.00147 1.91286 A32 1.89610 0.00007 -0.00126 0.00313 0.00187 1.89796 A33 1.91827 -0.00008 -0.00024 -0.00040 -0.00064 1.91763 A34 1.92647 0.00007 0.00055 0.00050 0.00105 1.92753 A35 1.92850 -0.00000 -0.00031 0.00000 -0.00031 1.92819 A36 1.89890 0.00001 0.00014 -0.00017 -0.00003 1.89887 A37 1.89715 -0.00000 -0.00030 -0.00034 -0.00064 1.89652 A38 1.89392 0.00001 0.00015 0.00040 0.00055 1.89447 A39 1.98568 0.00002 -0.00070 0.00111 0.00042 1.98610 A40 2.14807 0.00021 -0.00099 0.00247 0.00148 2.14955 A41 2.14937 -0.00023 0.00163 -0.00349 -0.00187 2.14750 A42 1.92906 -0.00001 0.00008 0.00047 0.00055 1.92961 A43 2.10765 -0.00001 0.00021 -0.00064 -0.00042 2.10723 A44 2.24630 0.00001 -0.00033 0.00021 -0.00012 2.24618 A45 1.99017 -0.00007 -0.00047 -0.00034 -0.00081 1.98936 A46 2.08597 -0.00004 0.00032 -0.00027 0.00005 2.08601 A47 2.20699 0.00011 0.00015 0.00062 0.00078 2.20777 A48 2.11481 0.00008 0.00014 0.00050 0.00064 2.11546 A49 2.09164 0.00002 0.00017 0.00004 0.00021 2.09185 A50 2.07673 -0.00010 -0.00031 -0.00054 -0.00085 2.07588 A51 2.10781 0.00005 0.00016 0.00030 0.00046 2.10827 A52 2.09725 -0.00003 -0.00030 -0.00016 -0.00046 2.09680 A53 2.07801 -0.00001 0.00013 -0.00014 -0.00001 2.07800 A54 2.08952 0.00012 0.00029 0.00047 0.00076 2.09028 A55 2.10032 0.00003 0.00029 0.00033 0.00062 2.10095 A56 2.09330 -0.00015 -0.00058 -0.00080 -0.00138 2.09192 A57 2.09326 0.00014 0.00023 0.00050 0.00074 2.09400 A58 2.09475 0.00008 0.00034 0.00045 0.00079 2.09553 A59 2.09517 -0.00022 -0.00057 -0.00095 -0.00152 2.09365 A60 2.08951 0.00014 0.00041 0.00066 0.00106 2.09057 A61 2.09321 -0.00015 -0.00055 -0.00078 -0.00133 2.09188 A62 2.10046 0.00000 0.00015 0.00012 0.00027 2.10073 A63 2.10760 0.00001 0.00002 0.00007 0.00010 2.10770 A64 2.08171 -0.00005 -0.00028 -0.00037 -0.00065 2.08106 A65 2.09385 0.00004 0.00025 0.00030 0.00056 2.09440 A66 2.10373 -0.00027 -0.00029 -0.00110 -0.00139 2.10234 A67 2.13478 0.00024 -0.00012 0.00095 0.00083 2.13561 A68 2.04466 0.00003 0.00041 0.00014 0.00055 2.04521 A69 2.08942 0.00003 -0.00014 -0.00001 -0.00015 2.08928 A70 2.09071 -0.00009 -0.00023 -0.00018 -0.00041 2.09030 A71 2.10305 0.00006 0.00036 0.00019 0.00055 2.10360 A72 2.06855 0.00008 0.00020 0.00007 0.00027 2.06882 A73 2.07453 -0.00004 -0.00001 -0.00018 -0.00019 2.07434 A74 2.14010 -0.00004 -0.00019 0.00011 -0.00008 2.14002 A75 2.06271 0.00004 0.00020 -0.00005 0.00014 2.06286 A76 2.09961 -0.00007 -0.00036 -0.00005 -0.00041 2.09920 A77 2.12085 0.00003 0.00016 0.00010 0.00026 2.12112 A78 2.07759 0.00003 -0.00006 0.00021 0.00015 2.07774 A79 2.12196 0.00002 0.00023 -0.00003 0.00019 2.12215 A80 2.08363 -0.00005 -0.00017 -0.00017 -0.00034 2.08329 A81 2.07378 0.00018 0.00006 0.00081 0.00087 2.07465 A82 2.05729 -0.00009 0.00018 -0.00033 -0.00016 2.05714 A83 2.15187 -0.00009 -0.00022 -0.00039 -0.00062 2.15125 A84 3.14419 -0.00028 -0.00270 -0.00518 -0.00788 3.13631 A85 3.14056 0.00011 0.00333 -0.00164 0.00170 3.14226 D1 -0.00071 0.00007 0.00278 -0.00323 -0.00045 -0.00116 D2 3.12919 0.00006 -0.00339 0.00564 0.00225 3.13144 D3 0.00717 -0.00007 -0.00205 0.00184 -0.00021 0.00696 D4 -3.11586 -0.00003 -0.00035 -0.00027 -0.00063 -3.11649 D5 1.22766 -0.00014 -0.00567 0.00567 -0.00001 1.22765 D6 -0.86898 -0.00008 -0.00974 0.01122 0.00148 -0.86750 D7 -2.95065 0.00011 -0.00727 0.00951 0.00225 -2.94840 D8 0.00660 -0.00001 -0.00029 0.00054 0.00025 0.00684 D9 3.07517 0.00002 -0.00003 0.00081 0.00078 3.07596 D10 -0.00853 0.00001 -0.00014 0.00005 -0.00009 -0.00862 D11 -3.13689 -0.00000 -0.00037 -0.00124 -0.00161 -3.13850 D12 -3.07101 -0.00003 -0.00036 -0.00033 -0.00069 -3.07170 D13 0.08381 -0.00004 -0.00059 -0.00161 -0.00221 0.08161 D14 -1.37079 0.00007 -0.00265 0.00892 0.00626 -1.36453 D15 2.77156 0.00005 -0.00235 0.00902 0.00667 2.77823 D16 0.72482 0.00000 -0.00244 0.00825 0.00581 0.73063 D17 1.68326 0.00008 -0.00233 0.00926 0.00693 1.69019 D18 -0.45758 0.00007 -0.00202 0.00936 0.00734 -0.45024 D19 -2.50432 0.00002 -0.00211 0.00859 0.00648 -2.49784 D20 -0.00279 0.00001 0.00063 -0.00097 -0.00034 -0.00313 D21 3.13089 -0.00001 0.00020 -0.00031 -0.00011 3.13077 D22 -0.00207 -0.00000 -0.00071 0.00100 0.00029 -0.00178 D23 -3.13561 0.00001 -0.00027 0.00033 0.00006 -3.13554 D24 0.00624 -0.00000 0.00047 -0.00058 -0.00011 0.00613 D25 3.13385 0.00001 0.00072 0.00079 0.00151 3.13536 D26 -0.00598 -0.00004 -0.00270 0.00368 0.00098 -0.00500 D27 -3.13587 -0.00004 0.00350 -0.00524 -0.00174 -3.13761 D28 0.01181 -0.00001 0.00107 -0.00224 -0.00117 0.01064 D29 -3.14067 0.00001 0.00082 -0.00070 0.00012 -3.14056 D30 1.23716 0.00002 -0.00261 0.00005 -0.00257 1.23459 D31 -2.93271 0.00003 0.00205 -0.00686 -0.00482 -2.93753 D32 -0.82213 -0.00008 -0.00049 -0.00330 -0.00379 -0.82592 D33 -2.93510 0.00005 -0.00299 -0.00001 -0.00300 -2.93810 D34 -0.82179 0.00005 0.00167 -0.00692 -0.00525 -0.82704 D35 1.28879 -0.00006 -0.00086 -0.00336 -0.00422 1.28457 D36 -0.85090 0.00003 -0.00241 -0.00049 -0.00289 -0.85380 D37 1.26241 0.00004 0.00225 -0.00739 -0.00514 1.25727 D38 -2.91019 -0.00007 -0.00028 -0.00383 -0.00411 -2.91431 D39 -0.98004 -0.00002 -0.00426 -0.00296 -0.00722 -0.98726 D40 1.14618 -0.00010 -0.00139 -0.00872 -0.01010 1.13608 D41 -3.07455 -0.00006 -0.00164 -0.00742 -0.00907 -3.08361 D42 -3.08448 0.00015 -0.00812 0.00293 -0.00520 -3.08968 D43 -0.95826 0.00008 -0.00525 -0.00283 -0.00808 -0.96634 D44 1.10419 0.00012 -0.00551 -0.00153 -0.00704 1.09715 D45 1.07226 -0.00004 -0.00641 -0.00123 -0.00764 1.06462 D46 -3.08471 -0.00012 -0.00353 -0.00699 -0.01052 -3.09522 D47 -1.02225 -0.00008 -0.00379 -0.00569 -0.00948 -1.03173 D48 0.09033 -0.00014 -0.00513 -0.01261 -0.01774 0.07259 D49 -3.05848 -0.00021 -0.00531 -0.01296 -0.01827 -3.07675 D50 2.17890 -0.00019 -0.00542 -0.01202 -0.01743 2.16146 D51 -0.96991 -0.00026 -0.00559 -0.01237 -0.01797 -0.98788 D52 -2.00105 -0.00015 -0.00577 -0.01048 -0.01626 -2.01731 D53 1.13332 -0.00022 -0.00595 -0.01084 -0.01679 1.11653 D54 1.02022 -0.00003 0.00263 -0.00665 -0.00402 1.01619 D55 3.11478 -0.00002 0.00299 -0.00679 -0.00380 3.11098 D56 -1.07346 0.00003 0.00334 -0.00597 -0.00263 -1.07609 D57 -1.10714 0.00000 -0.00298 0.00232 -0.00066 -1.10780 D58 0.98742 0.00001 -0.00261 0.00217 -0.00043 0.98699 D59 3.08237 0.00006 -0.00226 0.00300 0.00074 3.08310 D60 3.09556 -0.00006 -0.00072 -0.00236 -0.00309 3.09247 D61 -1.09306 -0.00006 -0.00036 -0.00251 -0.00286 -1.09592 D62 1.00188 -0.00000 -0.00001 -0.00168 -0.00170 1.00018 D63 2.31504 -0.00006 -0.00481 -0.00137 -0.00618 2.30886 D64 -0.83933 -0.00006 -0.01158 0.00835 -0.00322 -0.84255 D65 -1.82678 -0.00005 -0.00195 -0.00623 -0.00817 -1.83496 D66 1.30203 -0.00006 -0.00871 0.00350 -0.00521 1.29682 D67 0.26306 -0.00001 -0.00403 -0.00196 -0.00599 0.25707 D68 -2.89131 -0.00001 -0.01079 0.00777 -0.00303 -2.89434 D69 -0.01214 0.00006 0.00104 -0.00022 0.00081 -0.01132 D70 3.14124 0.00004 0.00131 -0.00188 -0.00057 3.14067 D71 3.10902 0.00001 -0.00082 0.00209 0.00127 3.11029 D72 -0.02078 -0.00001 -0.00055 0.00043 -0.00012 -0.02090 D73 2.90076 0.00006 -0.00131 0.00789 0.00657 2.90733 D74 -0.24052 0.00006 -0.00156 0.00850 0.00694 -0.23358 D75 -0.25321 0.00008 -0.00160 0.00963 0.00802 -0.24518 D76 2.88870 0.00008 -0.00185 0.01024 0.00839 2.89709 D77 3.13357 0.00001 -0.00045 0.00122 0.00077 3.13433 D78 -0.02458 0.00000 -0.00081 0.00118 0.00037 -0.02421 D79 -0.00834 0.00001 -0.00020 0.00061 0.00040 -0.00794 D80 3.11670 0.00000 -0.00056 0.00056 0.00001 3.11670 D81 -3.13682 -0.00001 0.00051 -0.00106 -0.00055 -3.13737 D82 -0.00266 -0.00000 0.00032 -0.00062 -0.00029 -0.00295 D83 0.00509 -0.00000 0.00026 -0.00046 -0.00020 0.00489 D84 3.13924 -0.00000 0.00008 -0.00001 0.00006 3.13931 D85 0.00592 -0.00000 -0.00001 -0.00033 -0.00034 0.00558 D86 3.13885 -0.00000 -0.00011 -0.00032 -0.00043 3.13842 D87 -3.11930 0.00000 0.00034 -0.00029 0.00005 -3.11925 D88 0.01363 -0.00000 0.00025 -0.00028 -0.00004 0.01359 D89 3.13853 -0.00000 0.00013 -0.00016 -0.00002 3.13851 D90 -0.00017 -0.00000 0.00018 -0.00010 0.00008 -0.00009 D91 0.00556 -0.00000 0.00022 -0.00017 0.00006 0.00562 D92 -3.13314 0.00000 0.00027 -0.00011 0.00016 -3.13298 D93 3.14145 0.00000 -0.00007 0.00030 0.00023 -3.14150 D94 0.00301 -0.00000 -0.00015 -0.00010 -0.00025 0.00276 D95 -0.00303 0.00000 -0.00011 0.00024 0.00012 -0.00291 D96 -3.14148 -0.00000 -0.00020 -0.00016 -0.00035 3.14135 D97 0.00053 0.00000 -0.00011 0.00004 -0.00006 0.00047 D98 -3.13358 -0.00000 0.00008 -0.00040 -0.00032 -3.13390 D99 3.13896 0.00001 -0.00003 0.00044 0.00041 3.13937 D100 0.00486 0.00000 0.00016 -0.00001 0.00015 0.00501 D101 3.13249 0.00001 0.00020 0.00038 0.00058 3.13307 D102 -0.01013 -0.00007 -0.00100 -0.00123 -0.00223 -0.01236 D103 -0.00225 0.00007 0.00037 0.00071 0.00109 -0.00116 D104 3.13831 -0.00000 -0.00083 -0.00089 -0.00173 3.13659 D105 0.03298 -0.00018 -0.00069 -0.00421 -0.00490 0.02808 D106 -3.13279 0.00001 0.00002 0.00018 0.00020 -3.13259 D107 -3.11560 -0.00025 -0.00086 -0.00456 -0.00542 -3.12102 D108 0.00182 -0.00006 -0.00016 -0.00017 -0.00033 0.00149 D109 -3.14134 -0.00003 -0.00003 -0.00025 -0.00028 3.14156 D110 -0.00120 -0.00003 -0.00037 -0.00059 -0.00096 -0.00216 D111 0.00128 0.00005 0.00119 0.00136 0.00255 0.00383 D112 3.14142 0.00004 0.00085 0.00103 0.00188 -3.13988 D113 -3.13794 -0.00003 -0.00022 -0.00045 -0.00068 -3.13862 D114 -0.00155 0.00000 -0.00040 -0.00024 -0.00065 -0.00220 D115 0.00511 -0.00003 0.00011 -0.00012 -0.00001 0.00510 D116 3.14149 0.00001 -0.00006 0.00009 0.00003 3.14152 D117 -0.00542 0.00004 0.00011 0.00066 0.00077 -0.00465 D118 3.13270 0.00008 0.00004 0.00105 0.00110 3.13379 D119 3.14145 0.00001 0.00030 0.00045 0.00074 -3.14099 D120 -0.00362 0.00004 0.00022 0.00084 0.00107 -0.00255 D121 3.11972 0.00019 0.00061 0.00384 0.00444 3.12416 D122 0.00209 -0.00000 -0.00009 -0.00053 -0.00062 0.00147 D123 -0.01848 0.00016 0.00068 0.00345 0.00413 -0.01436 D124 -3.13611 -0.00003 -0.00002 -0.00092 -0.00093 -3.13704 Item Value Threshold Converged? Maximum Force 0.000458 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.087193 0.000006 NO RMS Displacement 0.019364 0.000004 NO Predicted change in Energy=-2.359410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910475 8.084566 6.701900 2 9 0 -1.727292 11.007871 3.008983 3 9 0 2.341605 9.182878 -0.055055 4 8 0 1.168838 8.328127 4.498524 5 7 0 1.074992 11.290003 4.994523 6 7 0 2.349032 11.070711 5.377398 7 7 0 2.182333 13.013225 4.231698 8 7 0 -0.479723 7.333138 6.508472 9 7 0 3.584017 4.015574 12.020359 10 6 0 2.968399 12.131666 4.897870 11 6 0 0.996844 12.443625 4.310891 12 6 0 0.032300 10.324951 5.239715 13 6 0 0.054250 9.142786 4.240964 14 6 0 -1.265061 8.325383 4.395098 15 6 0 -1.267483 7.098897 3.481876 16 6 0 -1.431412 7.894517 5.821299 17 6 0 -2.173209 7.356381 8.065381 18 6 0 -0.875688 7.024921 7.789809 19 6 0 2.830950 4.525814 11.301901 20 6 0 0.074556 6.386447 8.705665 21 6 0 -0.182739 6.308247 10.077899 22 6 0 0.714643 5.697150 10.932016 23 6 0 1.898612 5.155016 10.422811 24 6 0 2.169665 5.232870 9.054355 25 6 0 1.262646 5.843631 8.208319 26 6 0 0.186409 9.632586 2.811731 27 6 0 1.227229 9.183261 2.005904 28 6 0 1.327109 9.632056 0.702289 29 6 0 0.424516 10.520630 0.149142 30 6 0 -0.616307 10.978727 0.944942 31 6 0 -0.712963 10.528879 2.246272 32 1 0 4.026157 12.277352 5.040507 33 1 0 0.069525 12.818517 3.910865 34 1 0 0.991243 7.878535 5.341740 35 1 0 -2.093654 8.981374 4.128452 36 1 0 -2.729449 7.199413 8.973083 37 1 0 -1.084478 6.741900 10.486509 38 1 0 0.510432 5.643143 11.991302 39 1 0 3.084961 4.813685 8.662753 40 1 0 1.465210 5.899466 7.149175 41 1 0 1.951528 8.490763 2.403698 42 1 0 0.538693 10.846416 -0.873747 43 1 0 -1.348243 11.679153 0.571067 44 1 0 -0.918837 10.848290 5.195447 45 1 0 0.170385 9.932035 6.244242 46 1 0 -0.412934 6.465241 3.711206 47 1 0 -2.179789 6.521933 3.622648 48 1 0 -1.206703 7.401261 2.438060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.856261 0.000000 3 F 8.628272 5.410624 0.000000 4 O 4.642735 4.217503 4.779233 0.000000 5 N 5.392023 3.445978 5.616273 3.004584 0.000000 6 N 6.191428 4.714844 5.751132 3.112401 1.348280 7 N 7.505350 4.560882 5.750929 4.800886 2.185773 8 N 2.551590 5.225563 7.379792 2.783460 4.512866 9 N 9.328511 12.582016 13.193190 9.000512 10.419927 10 C 7.361705 5.184623 5.798249 4.226678 2.074302 11 C 6.323407 3.343243 5.612695 4.123362 1.343244 12 C 3.977089 2.922107 5.888278 2.414206 1.441752 13 C 3.995702 2.858358 4.867174 1.404390 2.494054 14 C 2.843715 3.054622 5.791995 2.436097 3.824151 15 C 3.746935 3.964232 5.466112 2.912085 5.033950 16 C 1.731821 4.205905 7.101202 2.949416 4.300574 17 C 1.712569 6.252949 9.468955 4.983577 5.954355 18 C 2.539045 6.280558 8.749266 4.087908 5.459825 19 C 8.172435 11.470272 12.284469 7.969074 9.413854 20 C 3.976065 7.553569 9.471524 4.761052 6.230434 21 C 4.689693 8.627960 10.831094 6.085730 7.227758 22 C 6.060950 9.845875 11.641007 6.965497 8.164782 23 C 6.749427 10.117704 11.234127 6.760058 8.233026 24 C 6.282837 9.224068 9.930433 5.598024 7.373561 25 C 4.970516 7.914683 8.977643 4.465882 6.326663 26 C 5.207732 2.364861 3.614633 2.347776 2.881179 27 C 6.354534 3.614494 2.342944 2.635871 3.659697 28 C 7.506476 4.067317 1.343329 4.017049 4.608213 29 C 7.745658 3.611976 2.346595 4.927293 4.949018 30 C 6.839733 2.344228 3.601987 4.779159 4.399601 31 C 5.536818 1.356476 4.054406 3.668395 3.365855 32 H 8.273847 6.232242 6.195017 4.904528 3.112290 33 H 6.251446 2.705620 5.840269 4.660197 2.126414 34 H 4.137135 4.756567 5.714035 0.971950 3.430114 35 H 2.845013 2.343955 6.100317 3.347767 4.014993 36 H 2.444287 7.146969 10.543102 6.040887 6.858253 37 H 4.411381 8.632793 11.349934 6.591625 7.450534 38 H 6.755806 10.699054 12.688484 7.986511 9.008921 39 H 7.105552 9.669066 9.779704 5.776127 7.709642 40 H 4.911348 7.309519 7.965538 3.607241 5.818306 41 H 6.502200 4.498435 2.583922 2.242175 3.913622 42 H 8.770121 4.498484 2.586137 5.966587 5.909398 43 H 7.276589 2.556899 4.498710 5.743691 5.058702 44 H 3.724808 2.336598 6.400926 3.345939 2.052032 45 H 3.621366 3.901986 6.704967 2.572345 2.055283 46 H 4.219499 4.780810 5.399793 2.567532 5.209525 47 H 3.529520 4.550272 6.406960 3.904203 5.933812 48 H 4.642206 3.688442 4.688313 3.278382 5.183044 6 7 8 9 10 6 N 0.000000 7 N 2.261366 0.000000 8 N 4.821891 6.673352 0.000000 9 N 9.768781 11.982724 7.609278 0.000000 10 C 1.318783 1.356034 6.124497 10.815720 0.000000 11 C 2.202440 1.317611 5.755579 11.711593 2.080598 12 C 2.437696 3.586859 3.289811 9.919681 3.464355 13 C 3.205371 4.416914 2.949838 9.963260 4.225778 14 C 4.643642 5.821262 2.463261 10.011624 5.715134 15 C 5.696270 6.887869 3.136194 10.293183 6.728781 16 C 4.957521 6.464298 1.301179 8.867304 6.177741 17 C 6.439888 8.103564 2.300521 7.742642 7.698870 18 C 5.708499 7.607327 1.376085 6.844173 7.015637 19 C 8.841248 11.065470 6.466730 1.159153 9.943817 20 C 6.180043 8.268815 2.455831 5.378155 7.475372 21 C 7.154414 9.204801 3.725509 4.818500 8.406818 22 C 7.899377 10.028625 4.865255 3.499356 9.104578 23 C 7.788101 10.008088 5.071760 2.586711 8.963430 24 C 6.901636 9.153803 4.232246 3.504194 8.093685 25 C 6.042906 8.249995 2.853763 4.823091 7.308082 26 C 3.650724 4.174775 4.404212 11.308996 4.282155 27 C 4.023416 4.531557 5.158465 11.512982 4.481990 28 C 4.997069 4.961899 6.500879 12.835000 5.152163 29 C 5.598304 5.096098 7.170693 13.900504 5.622917 30 C 5.333700 4.772247 6.652957 13.740199 5.459398 31 C 4.412861 4.300772 5.332308 12.506797 4.811686 32 H 2.093377 2.143680 6.848586 10.824546 1.077229 33 H 3.225166 2.145881 6.094146 12.474268 3.138377 34 H 3.469128 5.386644 1.955112 8.139343 4.711188 35 H 5.065832 5.877972 3.314506 10.916836 6.011716 36 H 7.328497 8.966981 3.339679 7.699518 8.567377 37 H 7.525331 9.440563 4.066948 5.619644 8.758326 38 H 8.751152 10.831657 5.822192 3.478038 9.922666 39 H 7.105317 9.363837 4.867807 3.487055 8.230479 40 H 5.537338 7.722144 2.499736 5.636207 6.794724 41 H 3.956897 4.883392 4.909200 10.731846 4.528918 42 H 6.511870 5.784651 8.238778 14.906119 6.392723 43 H 6.094330 5.257845 7.409113 14.633657 6.128571 44 H 3.280479 3.902950 3.777982 10.655568 4.104414 45 H 2.606627 4.194282 2.691974 8.945442 3.805257 46 H 5.622722 7.062749 2.929574 9.540362 6.704473 47 H 6.654377 7.844483 3.446194 10.489273 7.720047 48 H 5.894728 6.796826 4.135383 11.235405 6.771918 11 12 13 14 15 11 C 0.000000 12 C 2.506360 0.000000 13 C 3.433499 1.547741 0.000000 14 C 4.699280 2.528794 1.559643 0.000000 15 C 5.863494 3.897032 2.549642 1.529133 0.000000 16 C 5.373280 2.896153 2.502564 1.499122 2.476446 17 C 7.072869 4.654145 4.772733 3.903162 4.679226 18 C 6.706087 4.268210 4.236087 3.656073 4.326345 19 C 10.720537 8.843785 8.881629 8.883578 9.196233 20 C 7.540164 5.246562 5.247035 4.912742 5.440278 21 C 8.502510 6.291914 6.493119 6.126540 6.731220 22 C 9.456948 7.367796 7.555045 7.318342 7.835707 23 C 9.554715 7.554855 7.584142 7.509553 7.872700 24 C 8.710394 6.711863 6.552187 6.562748 6.807978 25 C 7.669454 5.514399 5.299486 5.204714 5.506043 26 C 3.287283 2.529472 1.516600 2.514477 2.997078 27 C 3.999502 3.631645 2.524482 3.557487 3.570246 28 C 4.586502 4.769159 3.792331 4.697188 4.568907 29 C 4.620133 5.109409 4.333424 5.069707 5.067370 30 C 4.009713 4.392401 3.831982 4.400533 4.681148 31 C 3.294290 3.091554 2.547286 3.126925 3.687680 32 H 3.120372 4.449994 5.122579 6.635631 7.567585 33 H 1.077258 2.825792 3.690556 4.712097 5.889455 34 H 4.680035 2.629626 1.920415 2.487310 3.027998 35 H 4.644529 2.749507 2.156897 1.089950 2.155073 36 H 7.945002 5.597703 5.823970 4.936617 5.683380 37 H 8.659089 6.450914 6.787325 6.296453 7.016111 38 H 10.269949 8.229937 8.516063 8.249188 8.814223 39 H 9.028562 7.170076 6.890468 7.033320 7.141950 40 H 7.148514 5.028339 4.579042 4.574319 4.728142 41 H 4.491539 3.884672 2.720357 3.786749 3.669031 42 H 5.444397 6.156524 5.412699 6.113090 6.023091 43 H 4.479970 5.053319 4.676354 5.087033 5.427530 44 H 2.645254 1.086510 2.183273 2.669361 4.137128 45 H 3.275510 1.087439 2.156275 2.839220 4.210083 46 H 6.171562 4.175157 2.769142 2.157303 1.088285 47 H 6.755080 4.687343 3.498873 2.164679 1.088580 48 H 5.812792 4.234662 2.805953 2.165041 1.088425 16 17 18 19 20 16 C 0.000000 17 C 2.423996 0.000000 18 C 2.222624 1.367247 0.000000 19 C 7.717053 6.597635 5.685025 0.000000 20 C 3.586333 2.530451 1.466085 4.219018 0.000000 21 C 4.711060 3.018408 2.495829 3.709120 1.398336 22 C 5.962668 4.394353 3.763721 2.446957 2.416916 23 C 6.306176 5.194537 4.257463 1.427567 2.791450 24 C 5.523114 4.934362 3.752960 2.447180 2.416983 25 C 4.142699 3.756853 2.478523 3.710319 1.397698 26 C 3.833500 6.192716 5.719198 10.254546 6.729665 27 C 4.825606 7.184548 6.521828 10.520423 7.351029 28 C 6.068999 8.464399 7.866537 11.861157 8.726792 29 C 6.520299 8.912210 8.502371 12.888475 9.509366 30 C 5.827143 8.139163 7.908986 12.680310 9.044067 31 C 4.498538 6.786685 6.560107 11.428059 7.713864 32 H 7.043006 8.473367 7.692514 10.035931 7.984441 33 H 5.490751 7.219749 7.036006 11.446476 8.022572 34 H 2.469714 4.207685 3.194860 7.081581 3.792444 35 H 2.117912 4.259852 4.326278 9.775588 5.690840 36 H 3.478766 1.076088 2.206131 6.594662 2.931701 37 H 4.817995 2.724846 2.719538 4.572361 2.154324 38 H 6.848970 5.054698 4.634996 2.666177 3.396748 39 H 6.161414 5.871160 4.619345 2.666926 3.396758 40 H 3.759509 4.024938 2.675232 4.582281 2.143299 41 H 4.845595 7.096120 6.257158 9.781218 6.904054 42 H 7.577510 9.972099 9.574001 13.908662 10.576951 43 H 6.472659 8.690895 8.602058 13.556796 9.808607 44 H 3.062547 4.690777 4.620684 9.556327 5.763376 45 H 2.626045 3.929754 3.454613 7.866750 4.317289 46 H 2.744562 4.780328 4.142751 8.479553 5.018812 47 H 2.697799 4.520422 4.395327 9.384185 5.562147 48 H 3.426382 5.709893 5.375166 10.155713 6.477217 21 22 23 24 25 21 C 0.000000 22 C 1.381394 0.000000 23 C 2.404356 1.398207 0.000000 24 C 2.781705 2.420383 1.397212 0.000000 25 C 2.408389 2.782138 2.404708 1.382566 0.000000 26 C 7.999044 9.039122 8.994933 7.890575 6.681140 27 C 8.683941 9.596416 9.355311 8.134768 7.044454 28 C 10.061284 10.977519 10.717232 9.477329 8.408140 29 C 10.802461 11.816113 11.683795 10.502799 9.355593 30 C 10.267048 11.375769 11.404842 10.321778 9.091552 31 C 8.912310 10.041206 10.126921 9.094353 7.835853 32 H 8.872449 9.432659 9.177326 8.317588 7.685362 33 H 8.971041 10.021308 10.221558 9.402560 8.278930 34 H 5.125938 6.007173 5.835937 4.708687 3.525871 35 H 6.796553 8.059848 8.378434 7.516096 6.144550 36 H 2.915567 4.237450 5.263100 5.279699 4.284838 37 H 1.080810 2.127631 3.379510 3.862342 3.392054 38 H 2.141018 1.080141 2.150692 3.398092 3.862251 39 H 3.861893 3.398305 2.149822 1.080201 2.141992 40 H 3.385301 3.861887 3.385075 2.137830 1.079785 41 H 8.259046 9.059049 8.685401 7.408960 6.416813 42 H 11.876616 12.881069 12.722172 11.521250 10.394032 43 H 10.981115 12.140392 12.254113 11.220357 9.959803 44 H 6.707620 7.881035 8.226587 7.480840 6.235614 45 H 5.287104 6.340796 6.577775 5.828895 4.665371 46 H 6.372788 7.348571 7.218420 6.061172 4.839214 47 H 6.760484 7.904737 8.046368 7.076926 5.773979 48 H 7.785263 8.873717 8.856909 7.738032 6.466822 26 27 28 29 30 26 C 0.000000 27 C 1.390884 0.000000 28 C 2.398113 1.382319 0.000000 29 C 2.816860 2.424968 1.382103 0.000000 30 C 2.437488 2.783516 2.376818 1.387970 0.000000 31 C 1.389947 2.373354 2.711101 2.385766 1.380277 32 H 5.167775 5.159090 5.753485 6.323238 6.325547 33 H 3.372227 4.264299 4.693614 4.422315 3.556950 34 H 3.182043 3.589680 4.971132 5.853625 5.614912 35 H 2.712290 3.946420 4.885039 4.954332 4.038157 36 H 7.237736 8.254244 9.527825 9.941827 9.121383 37 H 8.299002 9.122768 10.483307 11.109322 10.450425 38 H 10.014248 10.618587 12.000842 12.807577 12.319093 39 H 8.115287 8.176675 9.469728 10.589088 10.548542 40 H 5.863868 6.106815 7.450748 8.452140 8.283967 41 H 2.141471 1.078148 2.141785 3.396344 3.861568 42 H 3.896183 3.395962 2.140130 1.079572 2.158509 43 H 3.400612 3.862808 3.371251 2.159368 1.079866 44 H 2.895100 4.189404 5.168362 5.232318 4.263254 45 H 3.445585 4.431827 5.669325 6.128725 5.458665 46 H 3.346691 3.603585 4.702133 5.462216 5.297653 47 H 3.991571 4.615658 5.522653 5.902307 5.429327 48 H 2.656916 3.047345 3.795992 4.198868 3.921254 31 32 33 34 35 31 C 0.000000 32 H 5.772709 0.000000 33 H 2.936938 4.150167 0.000000 34 H 4.417076 5.352666 5.224977 0.000000 35 H 2.800658 7.010521 4.410256 3.493553 0.000000 36 H 7.771844 9.321418 8.064406 5.243225 5.200968 37 H 9.076384 9.296169 9.027518 5.662967 6.816052 38 H 10.969627 10.231647 10.815445 7.031701 8.930255 39 H 9.394621 8.349422 9.785226 4.980572 8.046588 40 H 7.086209 7.189045 7.765814 2.721797 5.593607 41 H 3.358304 5.059161 4.954084 3.151042 4.424813 42 H 3.376684 7.013443 5.196328 6.902565 5.952280 43 H 2.129089 7.015547 3.802955 6.532780 4.526438 44 H 2.973557 5.149679 2.551236 3.534013 2.450316 45 H 4.137667 4.670811 3.713031 2.388551 3.241326 46 H 4.330035 7.433250 6.374696 2.574443 3.054478 47 H 4.483481 8.581895 6.692492 3.853711 2.512390 48 H 3.172153 7.611295 5.757133 3.672889 2.478076 36 37 38 39 40 36 H 0.000000 37 H 2.281601 0.000000 38 H 4.693448 2.452633 0.000000 39 H 6.292485 4.942502 4.288990 0.000000 40 H 4.755173 4.283504 4.942013 2.468488 0.000000 41 H 8.169207 8.809522 10.104842 7.347200 5.428709 42 H 10.997339 12.187582 13.877476 11.568153 9.470905 43 H 9.621314 11.079802 13.050281 11.500580 9.197380 44 H 5.555461 6.699642 8.678710 8.029263 5.830231 45 H 4.829372 5.454216 7.179061 6.367218 4.330946 46 H 5.795913 6.814121 8.371884 6.283370 3.958176 47 H 5.421094 6.954184 8.834247 7.485878 5.109782 48 H 6.713123 8.076337 9.864277 7.991291 5.620419 41 42 43 44 45 41 H 0.000000 42 H 4.276313 0.000000 43 H 4.940936 2.518227 0.000000 44 H 4.646589 6.241756 4.718009 0.000000 45 H 4.472081 7.185925 6.127280 1.768021 0.000000 46 H 3.376832 6.412650 6.157934 4.655107 4.333035 47 H 4.736022 6.805062 6.049837 4.772950 4.901516 48 H 3.341050 5.087590 4.669696 4.423579 4.773699 46 47 48 46 H 0.000000 47 H 1.769981 0.000000 48 H 1.768361 1.767303 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2378876 0.0705838 0.0658184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2580981615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2182730759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-4068.chk" B after Tr= 0.005274 0.001098 -0.002326 Rot= 1.000000 -0.000091 0.000102 -0.000074 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 3.22D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1303 827. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1936 185. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55593968 A.U. after 10 cycles NFock= 10 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 0.000144001 -0.000205835 0.000068797 2 9 0.000475796 0.000309957 0.000205100 3 9 -0.000052552 0.000037473 0.000029375 4 8 0.000171869 0.000343317 -0.000566598 5 7 -0.000763549 -0.000561760 -0.000194720 6 7 -0.000126580 0.000832684 -0.000396273 7 7 0.000049046 -0.000483165 0.000292569 8 7 -0.000223988 -0.000325193 0.000296509 9 7 0.000169005 -0.000079404 -0.000084429 10 6 0.001313711 0.000152214 0.000127755 11 6 -0.000390073 -0.000120487 -0.000020360 12 6 -0.000081115 0.000159186 -0.000154346 13 6 0.000511547 -0.000351731 0.000121153 14 6 -0.000245454 -0.000000744 0.000069034 15 6 -0.000062284 -0.000027984 -0.000067621 16 6 -0.000156080 0.000249558 -0.000029530 17 6 0.000067056 0.000071028 0.000186672 18 6 -0.000202649 0.000070333 0.000116656 19 6 -0.000408719 0.000177293 0.000146198 20 6 -0.000108176 0.000074337 -0.000048478 21 6 -0.000045595 -0.000035322 0.000236597 22 6 -0.000260893 0.000126587 0.000119201 23 6 0.000285509 -0.000121092 -0.000188290 24 6 -0.000005907 0.000046945 -0.000213463 25 6 0.000269922 -0.000090272 -0.000060619 26 6 -0.000017650 0.000285302 0.000065725 27 6 0.000144898 0.000105524 0.000036273 28 6 0.000148008 -0.000120053 -0.000214911 29 6 -0.000085772 0.000113297 0.000069018 30 6 0.000025058 0.000023658 -0.000060882 31 6 -0.000121074 -0.000003888 0.000103658 32 1 0.000120138 0.000032643 0.000018652 33 1 -0.000229942 -0.000174878 -0.000078918 34 1 -0.000062084 -0.000151917 0.000144933 35 1 0.000022508 -0.000327329 0.000067201 36 1 -0.000044985 0.000008334 0.000032037 37 1 0.000027874 -0.000067167 0.000058648 38 1 -0.000074592 0.000026021 0.000019853 39 1 0.000030574 -0.000008438 -0.000085032 40 1 0.000059870 -0.000053454 -0.000003704 41 1 -0.000071110 0.000015405 -0.000006790 42 1 0.000008787 0.000001467 -0.000031222 43 1 0.000001490 -0.000006963 -0.000000148 44 1 -0.000170084 -0.000083403 -0.000133390 45 1 -0.000107928 0.000059743 0.000022758 46 1 0.000044668 0.000036143 0.000035156 47 1 0.000062820 0.000071741 0.000005283 48 1 -0.000035321 -0.000029709 -0.000055086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313711 RMS 0.000224875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909537 RMS 0.000238469 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.14D-05 DEPred=-2.36D-05 R=-9.09D-01 Trust test=-9.09D-01 RLast= 6.03D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00374 0.00443 0.00785 0.01001 Eigenvalues --- 0.01154 0.01248 0.01391 0.01563 0.01724 Eigenvalues --- 0.01736 0.01760 0.01838 0.01846 0.02007 Eigenvalues --- 0.02111 0.02124 0.02132 0.02185 0.02193 Eigenvalues --- 0.02225 0.02227 0.02228 0.02238 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02395 0.02488 Eigenvalues --- 0.02542 0.02581 0.03441 0.04462 0.04909 Eigenvalues --- 0.05066 0.05429 0.05524 0.05633 0.05691 Eigenvalues --- 0.05949 0.07095 0.08083 0.09639 0.12789 Eigenvalues --- 0.15649 0.15802 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16026 0.16077 0.17139 Eigenvalues --- 0.18817 0.19344 0.21283 0.21981 0.22337 Eigenvalues --- 0.22413 0.22800 0.23094 0.23503 0.23540 Eigenvalues --- 0.23761 0.24185 0.24578 0.24940 0.24974 Eigenvalues --- 0.24997 0.24999 0.25000 0.25119 0.26042 Eigenvalues --- 0.26526 0.27942 0.29511 0.29960 0.30817 Eigenvalues --- 0.31064 0.33454 0.34185 0.34831 0.34948 Eigenvalues --- 0.34993 0.35055 0.35160 0.35326 0.35829 Eigenvalues --- 0.35949 0.35966 0.35995 0.36005 0.36038 Eigenvalues --- 0.36215 0.36242 0.36353 0.36473 0.36799 Eigenvalues --- 0.38465 0.39761 0.41213 0.42171 0.42912 Eigenvalues --- 0.43528 0.44015 0.44967 0.45931 0.46082 Eigenvalues --- 0.47259 0.47302 0.47456 0.47845 0.47931 Eigenvalues --- 0.48386 0.48872 0.48944 0.49978 0.52857 Eigenvalues --- 0.52947 0.53591 0.54510 0.56639 0.59738 Eigenvalues --- 0.63877 0.64786 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.48019652D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38199 0.06775 0.29610 0.00000 0.25416 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02276949 RMS(Int)= 0.00012938 Iteration 2 RMS(Cart)= 0.00022924 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27267 0.00009 0.00126 -0.00235 -0.00109 3.27158 R2 3.23629 -0.00006 -0.00047 0.00059 0.00012 3.23640 R3 2.56337 -0.00013 -0.00048 0.00054 0.00006 2.56342 R4 2.53852 -0.00007 0.00009 0.00020 0.00029 2.53881 R5 2.65391 -0.00010 -0.00002 0.00031 0.00029 2.65421 R6 1.83672 0.00021 -0.00025 0.00082 0.00057 1.83729 R7 2.54788 0.00050 0.00086 -0.00088 -0.00003 2.54785 R8 2.53836 -0.00035 -0.00057 0.00030 -0.00027 2.53809 R9 2.72452 -0.00020 0.00032 -0.00034 -0.00002 2.72450 R10 2.49214 0.00010 -0.00013 0.00038 0.00025 2.49239 R11 2.56253 0.00003 0.00050 -0.00090 -0.00040 2.56214 R12 2.48992 0.00057 0.00091 -0.00063 0.00028 2.49020 R13 2.45887 0.00016 -0.00019 0.00051 0.00032 2.45919 R14 2.60042 0.00016 0.00035 -0.00044 -0.00009 2.60033 R15 2.19048 0.00009 0.00027 -0.00039 -0.00011 2.19037 R16 2.03567 0.00012 0.00027 -0.00022 0.00004 2.03571 R17 2.03572 0.00017 0.00002 0.00010 0.00013 2.03585 R18 2.92481 -0.00047 -0.00009 -0.00051 -0.00060 2.92421 R19 2.05321 0.00012 -0.00030 0.00048 0.00018 2.05338 R20 2.05496 -0.00001 -0.00038 0.00054 0.00017 2.05513 R21 2.94730 0.00083 0.00146 -0.00146 0.00000 2.94730 R22 2.86596 0.00010 0.00096 -0.00139 -0.00043 2.86553 R23 2.88964 0.00002 -0.00008 0.00014 0.00006 2.88970 R24 2.83293 0.00064 0.00062 -0.00027 0.00034 2.83327 R25 2.05971 -0.00023 -0.00047 0.00055 0.00008 2.05979 R26 2.05656 0.00002 0.00001 0.00002 0.00003 2.05659 R27 2.05712 -0.00009 -0.00040 0.00053 0.00013 2.05725 R28 2.05683 0.00004 0.00022 -0.00031 -0.00009 2.05674 R29 2.58372 -0.00016 -0.00018 0.00022 0.00004 2.58377 R30 2.03351 0.00005 0.00021 -0.00028 -0.00007 2.03344 R31 2.77050 -0.00009 -0.00031 0.00041 0.00010 2.77060 R32 2.69771 -0.00016 -0.00072 0.00099 0.00027 2.69799 R33 2.64247 0.00020 0.00058 -0.00073 -0.00015 2.64232 R34 2.64127 0.00028 0.00091 -0.00120 -0.00029 2.64097 R35 2.61046 -0.00021 -0.00032 0.00035 0.00003 2.61049 R36 2.04244 -0.00003 -0.00013 0.00014 0.00001 2.04245 R37 2.64223 0.00028 0.00089 -0.00119 -0.00030 2.64193 R38 2.04117 0.00003 0.00005 -0.00006 -0.00001 2.04116 R39 2.64035 0.00017 0.00062 -0.00085 -0.00023 2.64012 R40 2.61267 -0.00020 -0.00048 0.00062 0.00015 2.61282 R41 2.04128 0.00006 0.00014 -0.00018 -0.00004 2.04125 R42 2.04050 0.00001 -0.00001 0.00001 -0.00000 2.04050 R43 2.62839 0.00011 0.00059 -0.00084 -0.00025 2.62814 R44 2.62662 -0.00015 -0.00021 0.00034 0.00013 2.62675 R45 2.61220 0.00018 0.00026 -0.00031 -0.00005 2.61215 R46 2.03740 -0.00006 -0.00005 -0.00001 -0.00005 2.03735 R47 2.61180 0.00012 0.00046 -0.00075 -0.00029 2.61150 R48 2.62288 -0.00002 -0.00035 0.00062 0.00027 2.62316 R49 2.04009 0.00003 0.00014 -0.00021 -0.00007 2.04003 R50 2.60835 0.00004 0.00028 -0.00042 -0.00014 2.60821 R51 2.04065 -0.00001 -0.00007 0.00009 0.00003 2.04068 A1 1.56130 0.00035 0.00036 -0.00003 0.00033 1.56163 A2 1.85711 0.00001 -0.00118 0.00123 0.00005 1.85716 A3 1.91685 -0.00037 -0.00144 0.00149 0.00006 1.91691 A4 2.12495 0.00081 0.00044 0.00120 0.00163 2.12659 A5 2.23871 -0.00044 0.00098 -0.00269 -0.00170 2.23700 A6 1.78205 0.00078 0.00299 -0.00303 -0.00004 1.78201 A7 1.78338 0.00061 0.00212 -0.00207 0.00005 1.78343 A8 1.95835 0.00018 -0.00073 0.00141 0.00068 1.95904 A9 2.01461 -0.00091 -0.00333 0.00331 -0.00002 2.01459 A10 2.11977 0.00047 0.00186 -0.00195 -0.00009 2.11968 A11 2.14877 0.00044 0.00146 -0.00135 0.00011 2.14888 A12 1.92785 -0.00011 -0.00034 0.00029 -0.00005 1.92780 A13 2.13880 -0.00017 -0.00125 0.00176 0.00051 2.13931 A14 2.21647 0.00028 0.00157 -0.00201 -0.00044 2.21603 A15 1.97280 -0.00052 -0.00168 0.00147 -0.00021 1.97259 A16 1.87944 0.00016 0.00173 -0.00417 -0.00244 1.87700 A17 1.88296 0.00029 -0.00031 0.00267 0.00236 1.88532 A18 1.93267 -0.00018 -0.00024 -0.00084 -0.00108 1.93158 A19 1.89475 0.00034 0.00139 -0.00061 0.00078 1.89553 A20 1.89952 -0.00007 -0.00091 0.00161 0.00070 1.90022 A21 1.91344 0.00058 0.00064 -0.00012 0.00053 1.91396 A22 1.92752 -0.00009 0.00020 0.00099 0.00119 1.92871 A23 1.86608 -0.00011 0.00055 -0.00048 0.00007 1.86615 A24 1.90132 -0.00017 -0.00002 -0.00024 -0.00026 1.90106 A25 1.94194 -0.00086 -0.00197 0.00022 -0.00175 1.94019 A26 1.91358 0.00065 0.00060 -0.00036 0.00024 1.91382 A27 1.94194 -0.00035 -0.00082 0.00134 0.00053 1.94247 A28 1.91614 0.00057 0.00060 0.00113 0.00174 1.91788 A29 1.87912 0.00002 0.00085 -0.00180 -0.00096 1.87816 A30 1.91502 0.00000 0.00116 -0.00186 -0.00070 1.91432 A31 1.91286 0.00010 -0.00098 0.00081 -0.00017 1.91268 A32 1.89796 -0.00034 -0.00084 0.00038 -0.00046 1.89750 A33 1.91763 -0.00009 0.00024 -0.00037 -0.00013 1.91750 A34 1.92753 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0.00011 2.09690 A53 2.07800 -0.00005 0.00010 -0.00043 -0.00033 2.07767 A54 2.09028 -0.00006 -0.00061 0.00082 0.00021 2.09050 A55 2.10095 -0.00004 -0.00050 0.00058 0.00008 2.10103 A56 2.09192 0.00011 0.00111 -0.00140 -0.00029 2.09163 A57 2.09400 -0.00016 -0.00065 0.00086 0.00021 2.09421 A58 2.09553 0.00002 -0.00064 0.00087 0.00024 2.09577 A59 2.09365 0.00014 0.00128 -0.00173 -0.00045 2.09320 A60 2.09057 -0.00009 -0.00088 0.00118 0.00030 2.09087 A61 2.09188 0.00011 0.00109 -0.00138 -0.00029 2.09160 A62 2.10073 -0.00002 -0.00021 0.00020 -0.00001 2.10072 A63 2.10770 -0.00004 -0.00018 0.00029 0.00011 2.10780 A64 2.08106 0.00010 0.00047 -0.00038 0.00009 2.08116 A65 2.09440 -0.00006 -0.00030 0.00010 -0.00020 2.09421 A66 2.10234 0.00042 0.00118 -0.00127 -0.00009 2.10225 A67 2.13561 -0.00042 -0.00044 0.00015 -0.00029 2.13532 A68 2.04521 0.00000 -0.00074 0.00114 0.00040 2.04561 A69 2.08928 -0.00002 0.00040 -0.00071 -0.00030 2.08898 A70 2.09030 -0.00002 0.00005 -0.00002 0.00003 2.09033 A71 2.10360 0.00004 -0.00045 0.00072 0.00027 2.10387 A72 2.06882 0.00005 0.00008 -0.00022 -0.00013 2.06868 A73 2.07434 0.00001 0.00016 -0.00027 -0.00011 2.07423 A74 2.14002 -0.00007 -0.00024 0.00049 0.00024 2.14027 A75 2.06286 0.00002 0.00004 -0.00015 -0.00010 2.06275 A76 2.09920 -0.00002 -0.00002 0.00022 0.00020 2.09940 A77 2.12112 -0.00000 -0.00003 -0.00007 -0.00010 2.12102 A78 2.07774 -0.00002 -0.00013 0.00021 0.00008 2.07782 A79 2.12215 0.00001 -0.00004 -0.00005 -0.00009 2.12206 A80 2.08329 0.00001 0.00017 -0.00016 0.00001 2.08330 A81 2.07465 -0.00022 -0.00048 0.00042 -0.00006 2.07459 A82 2.05714 0.00014 -0.00025 0.00062 0.00038 2.05751 A83 2.15125 0.00008 0.00066 -0.00099 -0.00033 2.15092 A84 3.13631 0.00040 0.00330 -0.00087 0.00243 3.13874 A85 3.14226 -0.00001 -0.00012 0.00190 0.00178 3.14404 D1 -0.00116 0.00008 0.00160 0.00085 0.00245 0.00129 D2 3.13144 0.00004 0.00046 -0.00046 -0.00001 3.13143 D3 0.00696 -0.00006 -0.00116 -0.00102 -0.00219 0.00477 D4 -3.11649 -0.00002 0.00071 -0.00285 -0.00214 -3.11863 D5 1.22765 0.00033 -0.00909 0.02077 0.01167 1.23932 D6 -0.86750 0.00023 -0.00960 0.02051 0.01091 -0.85659 D7 -2.94840 -0.00044 -0.01077 0.02068 0.00991 -2.93849 D8 0.00684 0.00001 -0.00021 0.00050 0.00029 0.00713 D9 3.07596 -0.00005 -0.00039 0.00044 0.00005 3.07601 D10 -0.00862 0.00000 0.00017 -0.00042 -0.00025 -0.00887 D11 -3.13850 -0.00006 0.00158 -0.00353 -0.00194 -3.14044 D12 -3.07170 -0.00001 0.00041 -0.00058 -0.00017 -3.07187 D13 0.08161 -0.00007 0.00182 -0.00369 -0.00187 0.07974 D14 -1.36453 -0.00032 -0.01061 0.01579 0.00518 -1.35935 D15 2.77823 0.00013 -0.01044 0.01885 0.00841 2.78664 D16 0.73063 -0.00002 -0.01012 0.01775 0.00763 0.73826 D17 1.69019 -0.00036 -0.01094 0.01595 0.00501 1.69520 D18 -0.45024 0.00009 -0.01077 0.01901 0.00824 -0.44200 D19 -2.49784 -0.00007 -0.01045 0.01791 0.00747 -2.49038 D20 -0.00313 -0.00001 0.00020 -0.00045 -0.00025 -0.00338 D21 3.13077 -0.00001 -0.00020 -0.00002 -0.00022 3.13056 D22 -0.00178 0.00000 -0.00011 0.00022 0.00011 -0.00167 D23 -3.13554 0.00001 0.00029 -0.00021 0.00008 -3.13547 D24 0.00613 0.00000 -0.00003 0.00012 0.00009 0.00622 D25 3.13536 0.00006 -0.00155 0.00343 0.00188 3.13724 D26 -0.00500 -0.00008 -0.00157 -0.00043 -0.00200 -0.00700 D27 -3.13761 -0.00003 -0.00041 0.00085 0.00044 -3.13717 D28 0.01064 0.00003 0.00066 -0.00041 0.00025 0.01090 D29 -3.14056 0.00003 -0.00016 0.00136 0.00120 -3.13936 D30 1.23459 0.00013 0.00600 0.01156 0.01757 1.25216 D31 -2.93753 0.00027 0.00663 0.01256 0.01919 -2.91834 D32 -0.82592 0.00042 0.00612 0.01209 0.01822 -0.80770 D33 -2.93810 -0.00015 0.00689 0.00661 0.01350 -2.92461 D34 -0.82704 -0.00002 0.00752 0.00760 0.01512 -0.81192 D35 1.28457 0.00014 0.00701 0.00714 0.01415 1.29872 D36 -0.85380 -0.00013 0.00650 0.00770 0.01419 -0.83960 D37 1.25727 0.00001 0.00713 0.00869 0.01582 1.27309 D38 -2.91431 0.00016 0.00662 0.00823 0.01484 -2.89946 D39 -0.98726 0.00018 -0.00417 0.01444 0.01027 -0.97699 D40 1.13608 0.00034 -0.00283 0.01375 0.01092 1.14700 D41 -3.08361 0.00025 -0.00301 0.01379 0.01078 -3.07284 D42 -3.08968 -0.00037 -0.00508 0.01413 0.00905 -3.08063 D43 -0.96634 -0.00021 -0.00373 0.01344 0.00970 -0.95664 D44 1.09715 -0.00029 -0.00392 0.01348 0.00956 1.10671 D45 1.06462 0.00039 -0.00302 0.01423 0.01122 1.07584 D46 -3.09522 0.00055 -0.00167 0.01354 0.01187 -3.08336 D47 -1.03173 0.00047 -0.00186 0.01358 0.01172 -1.02001 D48 0.07259 0.00031 0.00962 0.00405 0.01368 0.08627 D49 -3.07675 0.00049 0.00943 0.00760 0.01703 -3.05972 D50 2.16146 0.00046 0.00962 0.00374 0.01336 2.17483 D51 -0.98788 0.00063 0.00943 0.00729 0.01672 -0.97116 D52 -2.01731 0.00012 0.00873 0.00335 0.01207 -2.00524 D53 1.11653 0.00030 0.00853 0.00689 0.01543 1.13196 D54 1.01619 0.00021 0.00274 -0.00345 -0.00070 1.01549 D55 3.11098 0.00019 0.00264 -0.00353 -0.00089 3.11009 D56 -1.07609 0.00019 0.00185 -0.00233 -0.00048 -1.07657 D57 -1.10780 -0.00028 0.00173 -0.00450 -0.00277 -1.11057 D58 0.98699 -0.00030 0.00163 -0.00458 -0.00296 0.98404 D59 3.08310 -0.00029 0.00083 -0.00338 -0.00255 3.08055 D60 3.09247 0.00007 0.00265 -0.00432 -0.00168 3.09080 D61 -1.09592 0.00006 0.00255 -0.00441 -0.00186 -1.09778 D62 1.00018 0.00006 0.00175 -0.00321 -0.00145 0.99873 D63 2.30886 0.00007 0.00597 -0.01197 -0.00600 2.30286 D64 -0.84255 0.00001 0.00471 -0.01338 -0.00867 -0.85123 D65 -1.83496 0.00001 0.00612 -0.01077 -0.00466 -1.83961 D66 1.29682 -0.00005 0.00485 -0.01219 -0.00733 1.28949 D67 0.25707 -0.00008 0.00510 -0.01066 -0.00556 0.25151 D68 -2.89434 -0.00013 0.00384 -0.01208 -0.00824 -2.90258 D69 -0.01132 0.00004 0.00055 0.00104 0.00159 -0.00973 D70 3.14067 0.00004 0.00143 -0.00087 0.00057 3.14124 D71 3.11029 -0.00001 -0.00150 0.00302 0.00152 3.11181 D72 -0.02090 -0.00000 -0.00062 0.00112 0.00050 -0.02041 D73 2.90733 0.00006 -0.00806 0.01762 0.00956 2.91689 D74 -0.23358 0.00006 -0.00849 0.01839 0.00989 -0.22368 D75 -0.24518 0.00006 -0.00898 0.01961 0.01063 -0.23455 D76 2.89709 0.00006 -0.00941 0.02038 0.01097 2.90806 D77 3.13433 0.00001 -0.00106 0.00215 0.00109 3.13542 D78 -0.02421 0.00002 -0.00087 0.00235 0.00147 -0.02274 D79 -0.00794 0.00001 -0.00064 0.00139 0.00076 -0.00718 D80 3.11670 0.00002 -0.00045 0.00159 0.00114 3.11784 D81 -3.13737 -0.00001 0.00078 -0.00175 -0.00097 -3.13834 D82 -0.00295 -0.00001 0.00058 -0.00137 -0.00080 -0.00375 D83 0.00489 -0.00001 0.00036 -0.00101 -0.00064 0.00425 D84 3.13931 -0.00001 0.00016 -0.00063 -0.00047 3.13884 D85 0.00558 0.00000 0.00045 -0.00076 -0.00031 0.00527 D86 3.13842 0.00001 0.00045 -0.00060 -0.00015 3.13827 D87 -3.11925 -0.00001 0.00026 -0.00096 -0.00070 -3.11994 D88 0.01359 -0.00001 0.00026 -0.00080 -0.00054 0.01306 D89 3.13851 0.00000 0.00019 -0.00046 -0.00028 3.13823 D90 -0.00009 -0.00001 0.00000 -0.00026 -0.00026 -0.00035 D91 0.00562 -0.00000 0.00020 -0.00063 -0.00043 0.00518 D92 -3.13298 -0.00001 0.00001 -0.00043 -0.00041 -3.13339 D93 -3.14150 -0.00001 -0.00046 0.00084 0.00038 -3.14112 D94 0.00276 -0.00000 -0.00001 0.00018 0.00017 0.00292 D95 -0.00291 0.00000 -0.00027 0.00064 0.00037 -0.00254 D96 3.14135 0.00001 0.00018 -0.00003 0.00015 3.14150 D97 0.00047 0.00001 0.00009 0.00000 0.00009 0.00056 D98 -3.13390 0.00001 0.00029 -0.00038 -0.00009 -3.13398 D99 3.13937 0.00000 -0.00036 0.00067 0.00031 3.13968 D100 0.00501 0.00000 -0.00016 0.00029 0.00013 0.00514 D101 3.13307 0.00001 -0.00066 0.00186 0.00120 3.13427 D102 -0.01236 0.00010 0.00115 0.00029 0.00144 -0.01093 D103 -0.00116 -0.00016 -0.00048 -0.00151 -0.00198 -0.00315 D104 3.13659 -0.00007 0.00134 -0.00308 -0.00175 3.13484 D105 0.02808 0.00026 0.00354 -0.00396 -0.00042 0.02766 D106 -3.13259 -0.00006 -0.00011 -0.00119 -0.00130 -3.13389 D107 -3.12102 0.00043 0.00336 -0.00053 0.00282 -3.11820 D108 0.00149 0.00012 -0.00029 0.00224 0.00195 0.00344 D109 3.14156 0.00006 0.00004 0.00067 0.00070 -3.14093 D110 -0.00216 0.00009 0.00086 -0.00004 0.00082 -0.00134 D111 0.00383 -0.00003 -0.00179 0.00225 0.00046 0.00430 D112 -3.13988 0.00000 -0.00096 0.00155 0.00059 -3.13930 D113 -3.13862 0.00006 0.00038 0.00025 0.00063 -3.13799 D114 -0.00220 -0.00001 0.00072 -0.00102 -0.00030 -0.00250 D115 0.00510 0.00003 -0.00045 0.00096 0.00051 0.00561 D116 3.14152 -0.00004 -0.00011 -0.00031 -0.00042 3.14110 D117 -0.00465 -0.00007 -0.00031 -0.00028 -0.00059 -0.00524 D118 3.13379 -0.00013 -0.00033 -0.00088 -0.00121 3.13258 D119 -3.14099 -0.00000 -0.00066 0.00101 0.00035 -3.14065 D120 -0.00255 -0.00006 -0.00068 0.00041 -0.00027 -0.00282 D121 3.12416 -0.00032 -0.00292 0.00139 -0.00153 3.12263 D122 0.00147 -0.00000 0.00069 -0.00135 -0.00066 0.00081 D123 -0.01436 -0.00026 -0.00290 0.00198 -0.00092 -0.01528 D124 -3.13704 0.00006 0.00071 -0.00077 -0.00005 -3.13710 Item Value Threshold Converged? Maximum Force 0.000910 0.000002 NO RMS Force 0.000238 0.000001 NO Maximum Displacement 0.133191 0.000006 NO RMS Displacement 0.022768 0.000004 NO Predicted change in Energy=-3.470908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902702 8.094197 6.701051 2 9 0 -1.697021 11.034809 3.035946 3 9 0 2.321212 9.173882 -0.073303 4 8 0 1.182571 8.319880 4.489626 5 7 0 1.074757 11.291961 4.981388 6 7 0 2.359383 11.086164 5.335228 7 7 0 2.144157 13.033235 4.205625 8 7 0 -0.477474 7.326449 6.512000 9 7 0 3.567218 4.001157 12.033145 10 6 0 2.955141 12.157771 4.849152 11 6 0 0.967634 12.448379 4.306743 12 6 0 0.047952 10.314004 5.241941 13 6 0 0.066592 9.135245 4.239591 14 6 0 -1.252819 8.318249 4.395025 15 6 0 -1.253994 7.087354 3.487700 16 6 0 -1.424446 7.893442 5.822607 17 6 0 -2.170941 7.366499 8.067832 18 6 0 -0.875764 7.024469 7.794048 19 6 0 2.816091 4.514960 11.315294 20 6 0 0.070082 6.382448 8.712057 21 6 0 -0.193085 6.299662 10.082827 22 6 0 0.700786 5.686388 10.939089 23 6 0 1.887126 5.146158 10.433830 24 6 0 2.163695 5.228002 9.066835 25 6 0 1.260223 5.841041 8.218528 26 6 0 0.193750 9.632007 2.812548 27 6 0 1.222656 9.174813 1.996146 28 6 0 1.318617 9.631519 0.695015 29 6 0 0.424347 10.536201 0.155002 30 6 0 -0.603707 11.003424 0.962263 31 6 0 -0.696803 10.545736 2.261039 32 1 0 4.013867 12.315756 4.970025 33 1 0 0.027776 12.813695 3.927479 34 1 0 1.003915 7.859025 5.326866 35 1 0 -2.080382 8.973452 4.123123 36 1 0 -2.729011 7.217663 8.975737 37 1 0 -1.096991 6.731114 10.488986 38 1 0 0.491957 5.629035 11.997292 39 1 0 3.080793 4.810174 8.678063 40 1 0 1.467574 5.899784 7.160469 41 1 0 1.940571 8.470057 2.383779 42 1 0 0.535348 10.867973 -0.866274 43 1 0 -1.328033 11.717345 0.599203 44 1 0 -0.908988 10.827888 5.211993 45 1 0 0.204672 9.920301 6.243516 46 1 0 -0.399457 6.455123 3.721045 47 1 0 -2.166185 6.510526 3.630300 48 1 0 -1.192016 7.384600 2.442535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.851172 0.000000 3 F 8.622463 5.410792 0.000000 4 O 4.650891 4.216168 4.779763 0.000000 5 N 5.385454 3.396119 5.620481 3.014420 0.000000 6 N 6.205391 4.663019 5.736765 3.122860 1.348265 7 N 7.489462 4.485143 5.764996 4.818820 2.185740 8 N 2.550864 5.227063 7.389984 2.798687 4.525205 9 N 9.329741 12.575137 13.224057 9.013467 10.444877 10 C 7.365900 5.117750 5.791028 4.242720 2.074357 11 C 6.298500 3.273147 5.633765 4.138133 1.343102 12 C 3.970252 2.903602 5.892317 2.414513 1.441741 13 C 3.994907 2.857872 4.866811 1.404545 2.493609 14 C 2.844305 3.069871 5.785478 2.437227 3.821570 15 C 3.749346 3.997844 5.460443 2.908578 5.033181 16 C 1.731244 4.208083 7.101495 2.958923 4.301581 17 C 1.712631 6.245076 9.472283 4.995852 5.955665 18 C 2.539181 6.276689 8.759900 4.102930 5.470565 19 C 8.173540 11.464040 12.314650 7.983455 9.438133 20 C 3.976390 7.548865 9.489059 4.777050 6.247446 21 C 4.690286 8.622179 10.850336 6.103901 7.249493 22 C 6.061653 9.839449 11.664526 6.983049 8.188804 23 C 6.750335 10.111925 11.261032 6.775137 8.255905 24 C 6.283342 9.219315 9.956752 5.610095 7.392447 25 C 4.970854 7.910732 8.999333 4.478324 6.342398 26 C 5.203204 2.364904 3.614431 2.347772 2.869754 27 C 6.349995 3.614593 2.342956 2.636278 3.662768 28 C 7.500358 4.067339 1.343481 4.017210 4.603209 29 C 7.738437 3.612291 2.346515 4.927063 4.928307 30 C 6.832472 2.344457 3.602051 4.778544 4.365073 31 C 5.530799 1.356506 4.054571 3.667844 3.331002 32 H 8.285948 6.164067 6.178317 4.920778 3.112339 33 H 6.209192 2.633285 5.874890 4.673749 2.126633 34 H 4.147933 4.756992 5.711913 0.972253 3.451003 35 H 2.845174 2.361803 6.084751 3.347887 4.008367 36 H 2.443906 7.135596 10.545931 6.053144 6.857360 37 H 4.412146 8.627261 11.367197 6.611573 7.473383 38 H 6.756545 10.692041 12.712646 8.005164 9.035004 39 H 7.106025 9.664734 9.808431 5.784833 7.726782 40 H 4.911804 7.307177 7.985980 3.615452 5.829088 41 H 6.499031 4.498372 2.584087 2.243147 3.931966 42 H 8.762331 4.498736 2.586128 5.966351 5.887774 43 H 7.269068 2.557288 4.498717 5.742934 5.015765 44 H 3.696654 2.323574 6.411262 3.344628 2.050314 45 H 3.633148 3.891924 6.703662 2.567833 2.057053 46 H 4.222942 4.809008 5.402848 2.563366 5.211217 47 H 3.532702 4.587211 6.398974 3.902098 5.932223 48 H 4.643806 3.732451 4.676937 3.271696 5.181844 6 7 8 9 10 6 N 0.000000 7 N 2.261285 0.000000 8 N 4.854689 6.690271 0.000000 9 N 9.824372 12.036345 7.609214 0.000000 10 C 1.318916 1.355824 6.155451 10.886448 0.000000 11 C 2.202357 1.317760 5.760699 11.739279 2.080587 12 C 2.438780 3.586397 3.288557 9.917546 3.464896 13 C 3.203653 4.417211 2.954928 9.967584 4.225037 14 C 4.646863 5.814329 2.463008 10.010540 5.714463 15 C 5.697397 6.885954 3.131540 10.285589 6.729004 16 C 4.974774 6.462742 1.301346 8.867772 6.189741 17 C 6.467369 8.102383 2.300011 7.744399 7.719644 18 C 5.745375 7.622465 1.376036 6.844739 7.049754 19 C 8.896657 11.115750 6.467122 1.159093 10.012138 20 C 6.226461 8.297150 2.455852 5.378674 7.523295 21 C 7.208702 9.238247 3.726389 4.819413 8.462867 22 C 7.956870 10.069708 4.865924 3.500485 9.167783 23 C 7.842349 10.052989 5.072056 2.586802 9.027292 24 C 6.948471 9.195293 4.231600 3.503429 8.150886 25 C 6.085465 8.283260 2.852765 4.822727 7.357073 26 C 3.628836 4.160902 4.410452 11.318400 4.260577 27 C 4.011842 4.540748 5.167188 11.532781 4.476515 28 C 4.973003 4.957578 6.509731 12.857308 5.130011 29 C 5.557118 5.059691 7.178246 13.916707 5.573997 30 C 5.282951 4.710657 6.658503 13.747465 5.394981 31 C 4.368406 4.247367 5.336907 12.510293 4.757486 32 H 2.093463 2.143571 6.887889 10.918778 1.077251 33 H 3.225292 2.145841 6.086452 12.485604 3.138340 34 H 3.500255 5.415698 1.970455 8.150328 4.744966 35 H 5.064016 5.859640 3.314916 10.917306 6.001958 36 H 7.355974 8.962289 3.339350 7.702996 8.587372 37 H 7.581174 9.471135 4.068740 5.620671 8.813405 38 H 8.811960 10.874834 5.823181 3.479728 9.989374 39 H 7.147239 9.407376 4.866696 3.485354 8.286346 40 H 5.570041 7.750806 2.497818 5.635269 6.835016 41 H 3.966165 4.917638 4.919044 10.757663 4.550455 42 H 6.467870 5.744632 8.246643 14.924490 6.339169 43 H 6.035342 5.176288 7.413811 14.636874 6.049927 44 H 3.280875 3.898465 3.759827 10.638082 4.102650 45 H 2.612853 4.195827 2.695455 8.936598 3.809935 46 H 5.627017 7.069396 2.924846 9.531394 6.711643 47 H 6.657627 7.839374 3.438266 10.477436 7.720424 48 H 5.889115 6.793057 4.132130 11.228437 6.765639 11 12 13 14 15 11 C 0.000000 12 C 2.505187 0.000000 13 C 3.434128 1.547425 0.000000 14 C 4.690008 2.528302 1.559644 0.000000 15 C 5.860636 3.896626 2.550127 1.529164 0.000000 16 C 5.363519 2.892101 2.504239 1.499302 2.476010 17 C 7.058465 4.647250 4.773934 3.903625 4.679351 18 C 6.706579 4.264686 4.239998 3.656418 4.323384 19 C 10.745963 8.841783 8.886640 8.883195 9.189888 20 C 7.550358 5.243981 5.251749 4.912653 5.435438 21 C 8.515699 6.293427 6.500106 6.127709 6.726194 22 C 9.475428 7.368753 7.561752 7.319019 7.829884 23 C 9.576486 7.552808 7.589188 7.509233 7.866614 24 C 8.730572 6.706237 6.554898 6.561098 6.801805 25 C 7.684047 5.507910 5.301744 5.202991 5.500484 26 C 3.280772 2.527514 1.516374 2.514509 3.004506 27 C 4.014988 3.634951 2.524102 3.551943 3.565952 28 C 4.593743 4.770211 3.791816 4.693297 4.570579 29 C 4.603101 5.105682 4.332958 5.070502 5.081166 30 C 3.967689 4.383560 3.831484 4.406287 4.704924 31 C 3.251969 3.081255 2.546943 3.134445 3.711544 32 H 3.120427 4.450779 5.121539 6.636917 7.568609 33 H 1.077325 2.824300 3.691871 4.697612 5.884498 34 H 4.701503 2.635906 1.920802 2.484364 3.012668 35 H 4.625930 2.752933 2.156210 1.089992 2.155005 36 H 7.926227 5.589283 5.824397 4.936938 5.684295 37 H 8.670058 6.455964 6.796228 6.299178 7.012102 38 H 10.289522 8.232913 8.523871 8.250490 8.808417 39 H 9.050749 7.162207 6.891421 7.030733 7.135531 40 H 7.160850 5.018108 4.578481 4.571344 4.722975 41 H 4.524538 3.892459 2.719983 3.777022 3.651816 42 H 5.426294 6.152620 5.412202 6.113911 6.037542 43 H 4.421578 5.041599 4.675964 5.095859 5.457629 44 H 2.639541 1.086604 2.182284 2.661568 4.133257 45 H 3.274809 1.087528 2.156640 2.847415 4.212817 46 H 6.175038 4.171842 2.769323 2.157247 1.088302 47 H 6.748073 4.686815 3.499383 2.164926 1.088649 48 H 5.812161 4.237405 2.806825 2.165090 1.088378 16 17 18 19 20 16 C 0.000000 17 C 2.424037 0.000000 18 C 2.223229 1.367270 0.000000 19 C 7.717895 6.599074 5.685648 0.000000 20 C 3.586871 2.530923 1.466137 4.219587 0.000000 21 C 4.712309 3.018321 2.495977 3.709350 1.398256 22 C 5.963731 4.394737 3.763941 2.447098 2.417014 23 C 6.306938 5.195746 4.257941 1.427713 2.791875 24 C 5.523075 4.935611 3.753078 2.447369 2.416988 25 C 4.142492 3.758007 2.478533 3.710684 1.397543 26 C 3.834269 6.192116 5.723500 10.264382 6.736404 27 C 4.826061 7.186923 6.530162 10.540389 7.364047 28 C 6.069391 8.465563 7.874534 11.883263 8.740038 29 C 6.521040 8.910410 8.507501 12.904569 9.518528 30 C 5.828254 8.134651 7.910713 12.687807 9.048023 31 C 4.499877 6.782291 6.560910 11.431982 7.716004 32 H 7.061091 8.505492 7.738302 10.126674 8.047384 33 H 5.468944 7.186711 7.020105 11.455284 8.015917 34 H 2.478686 4.223173 3.211956 7.094224 3.809441 35 H 2.117763 4.260426 4.327278 9.776550 5.691759 36 H 3.478620 1.076051 2.206408 6.597445 2.932922 37 H 4.820096 2.723797 2.719869 4.572345 2.154322 38 H 6.850320 5.054747 4.635208 2.666061 3.396819 39 H 6.160954 5.872640 4.619408 2.666872 3.396701 40 H 3.758767 4.026580 2.675363 4.582446 2.143215 41 H 4.845758 7.101467 6.268372 9.807206 6.921268 42 H 7.578242 9.970084 9.579402 13.926707 10.586824 43 H 6.474217 8.684513 8.601944 13.560337 9.809906 44 H 3.041302 4.661496 4.597184 9.538320 5.742035 45 H 2.634264 3.936187 3.457938 7.858763 4.316042 46 H 2.745165 4.781560 4.140094 8.472107 5.013577 47 H 2.696080 4.519337 4.389320 9.373607 5.553518 48 H 3.426052 5.709868 5.372933 10.150154 6.473339 21 22 23 24 25 21 C 0.000000 22 C 1.381411 0.000000 23 C 2.404382 1.398048 0.000000 24 C 2.781206 2.419826 1.397091 0.000000 25 C 2.407913 2.781787 2.404877 1.382644 0.000000 26 C 8.006942 9.047965 9.004127 7.898864 6.688304 27 C 8.698576 9.613412 9.373692 8.152149 7.059284 28 C 10.075591 10.994855 10.737141 9.496973 8.424630 29 C 10.811623 11.827664 11.698145 10.517751 9.368227 30 C 10.270281 11.380230 11.411503 10.329478 9.098232 31 C 8.914215 10.043658 10.130481 9.098330 7.839374 32 H 8.946092 9.516026 9.261713 8.393048 7.749662 33 H 8.964916 10.020685 10.226481 9.408394 8.279489 34 H 5.146220 6.025719 5.849854 4.717493 3.535486 35 H 6.799200 8.062077 8.379399 7.515377 6.143614 36 H 2.915355 4.238285 5.265538 5.282578 4.287475 37 H 1.080816 2.127451 3.379362 3.861857 3.391706 38 H 2.141075 1.080135 2.150368 3.397516 3.861895 39 H 3.861375 3.397709 2.149522 1.080182 2.142040 40 H 3.384946 3.861537 3.385095 2.137781 1.079784 41 H 8.278795 9.081807 8.709448 7.431282 6.435752 42 H 11.886248 12.893518 12.738086 11.538087 10.408128 43 H 10.980825 12.140914 12.257147 11.225175 9.964143 44 H 6.688973 7.862952 8.207795 7.460557 6.213966 45 H 5.292215 6.341967 6.571288 5.816062 4.653517 46 H 6.367027 7.341775 7.211334 6.054177 4.833114 47 H 6.750755 7.894120 8.036098 7.067437 5.765443 48 H 7.781325 8.868938 8.851697 7.732598 6.462055 26 27 28 29 30 26 C 0.000000 27 C 1.390751 0.000000 28 C 2.397764 1.382292 0.000000 29 C 2.816610 2.424971 1.381949 0.000000 30 C 2.437268 2.783583 2.376736 1.388115 0.000000 31 C 1.390017 2.373588 2.711114 2.385888 1.380205 32 H 5.143006 5.147849 5.722344 6.263858 6.253508 33 H 3.375463 4.289434 4.716072 4.424458 3.531056 34 H 3.181451 3.587875 4.969388 5.852465 5.614397 35 H 2.706100 3.933782 4.872184 4.945891 4.036383 36 H 7.235778 8.255956 9.527872 9.937894 9.113982 37 H 8.307159 9.136781 10.496160 11.116851 10.452484 38 H 10.023584 10.636230 12.018516 12.818919 12.323003 39 H 8.123384 8.194557 9.491032 10.605973 10.557720 40 H 5.869969 6.120133 7.466601 8.465297 8.291870 41 H 2.141344 1.078120 2.141902 3.396370 3.861606 42 H 3.895900 3.395973 2.140082 1.079536 2.158551 43 H 3.400493 3.862892 3.371143 2.159456 1.079881 44 H 2.898879 4.197408 5.176545 5.237941 4.264296 45 H 3.443076 4.430824 5.666581 6.123528 5.451447 46 H 3.357061 3.606001 4.711489 5.481835 5.323499 47 H 3.997706 4.610111 5.522711 5.915624 5.453979 48 H 2.666101 3.038875 3.795490 4.216399 3.953884 31 32 33 34 35 31 C 0.000000 32 H 5.715067 0.000000 33 H 2.906144 4.150152 0.000000 34 H 4.417030 5.389767 5.240218 0.000000 35 H 2.802450 7.002008 4.385211 3.493399 0.000000 36 H 7.764864 9.354287 8.024984 5.259310 5.201094 37 H 9.078028 9.368459 9.017553 5.686253 6.820509 38 H 10.971860 10.319815 10.814652 7.051917 8.933342 39 H 9.399207 8.423416 9.795168 4.983918 8.044756 40 H 7.090402 7.241985 7.767072 2.723179 5.591145 41 H 3.358459 5.077069 4.990889 3.148404 4.409852 42 H 3.376703 6.946838 5.198416 6.901327 5.943512 43 H 2.129042 6.928064 3.757342 6.532642 4.529127 44 H 2.971996 5.148476 2.543803 3.533630 2.448823 45 H 4.130853 4.676532 3.710398 2.393302 3.257923 46 H 4.353521 7.442070 6.376251 2.553245 3.054367 47 H 4.507424 8.584207 6.680697 3.840095 2.513213 48 H 3.204833 7.603008 5.759168 3.656031 2.477503 36 37 38 39 40 36 H 0.000000 37 H 2.278188 0.000000 38 H 4.693417 2.452412 0.000000 39 H 6.295906 4.941997 4.288343 0.000000 40 H 4.758500 4.283355 4.941659 2.468364 0.000000 41 H 8.174803 8.828652 10.128649 7.369727 5.444888 42 H 10.992997 12.195084 13.889553 11.587519 9.485808 43 H 9.611254 11.078073 13.049763 11.507161 9.203784 44 H 5.523765 6.683229 8.662044 8.009050 5.807823 45 H 4.834850 5.467106 7.183553 6.349212 4.312804 46 H 5.798282 6.809387 8.365005 6.276148 3.952701 47 H 5.421302 6.945028 8.823226 7.476757 5.102872 48 H 6.713640 8.073503 9.859572 7.985386 5.615782 41 42 43 44 45 41 H 0.000000 42 H 4.276388 0.000000 43 H 4.940988 2.518183 0.000000 44 H 4.655980 6.247643 4.716415 0.000000 45 H 4.473715 7.180289 6.118564 1.768613 0.000000 46 H 3.365112 6.433553 6.188629 4.647970 4.328429 47 H 4.717947 6.819442 6.082845 4.766750 4.906774 48 H 3.315837 5.105476 4.710525 4.427893 4.777864 46 47 48 46 H 0.000000 47 H 1.769924 0.000000 48 H 1.768238 1.767426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390946 0.0703001 0.0657282 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5147654947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4749155785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.022824 0.001724 0.001665 Rot= 1.000000 0.000081 -0.000227 0.000542 Ang= 0.07 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 4.22D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1368 192. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3086. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2324 101. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55596399 A.U. after 10 cycles NFock= 10 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 -0.000046325 0.000041719 0.000268316 2 9 -0.000017352 -0.000111451 0.000038870 3 9 -0.000121974 0.000077017 0.000094003 4 8 -0.000147224 -0.000227663 0.000116896 5 7 -0.000746970 -0.000444847 0.000041882 6 7 -0.000127506 0.000744451 -0.000365284 7 7 -0.000033260 -0.000449230 0.000257772 8 7 0.000187322 -0.000069851 -0.000187245 9 7 0.000230284 -0.000060374 0.000082871 10 6 0.001316394 0.000002204 0.000180934 11 6 -0.000283526 0.000203437 -0.000159419 12 6 -0.000156568 0.000364244 0.000009680 13 6 0.000453309 -0.000270239 0.000181508 14 6 -0.000442810 -0.000114522 -0.000025130 15 6 -0.000014847 0.000031152 -0.000083511 16 6 0.000321841 -0.000129716 0.000107651 17 6 -0.000070624 -0.000013332 0.000125840 18 6 -0.000224369 0.000191768 -0.000085429 19 6 -0.000510729 0.000126740 -0.000189136 20 6 -0.000177144 0.000121410 -0.000049968 21 6 -0.000102765 -0.000011889 0.000358551 22 6 -0.000366293 0.000176933 0.000199859 23 6 0.000324346 -0.000086107 -0.000074891 24 6 0.000066769 0.000028180 -0.000316274 25 6 0.000420510 -0.000190430 -0.000094850 26 6 -0.000036119 0.000285994 0.000058437 27 6 0.000010357 0.000028780 -0.000060631 28 6 0.000334246 -0.000233786 -0.000342187 29 6 -0.000217320 0.000206585 0.000163628 30 6 0.000021968 0.000084435 -0.000101384 31 6 0.000064517 -0.000283472 -0.000138820 32 1 0.000111610 0.000022703 0.000013157 33 1 -0.000002947 -0.000110247 0.000135930 34 1 0.000025310 0.000281395 -0.000108804 35 1 0.000012687 -0.000129785 0.000019173 36 1 -0.000054978 -0.000019055 0.000047203 37 1 0.000038278 -0.000080544 0.000065462 38 1 -0.000110807 0.000042777 0.000023700 39 1 0.000039821 -0.000007341 -0.000120510 40 1 0.000056703 -0.000045792 0.000025274 41 1 -0.000049997 0.000001436 -0.000009132 42 1 0.000010603 -0.000006384 -0.000051248 43 1 0.000007971 -0.000013134 -0.000008283 44 1 -0.000023662 -0.000161565 0.000116228 45 1 -0.000053047 0.000071317 -0.000074654 46 1 -0.000006468 0.000003079 0.000021769 47 1 0.000095332 0.000136368 -0.000002216 48 1 -0.000004540 -0.000003370 -0.000105589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316394 RMS 0.000220385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887241 RMS 0.000158652 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.43D-05 DEPred=-3.47D-05 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 2.1213D-01 2.3527D-01 Trust test= 7.01D-01 RLast= 7.84D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00289 0.00334 0.00387 0.00781 0.01039 Eigenvalues --- 0.01129 0.01248 0.01394 0.01656 0.01731 Eigenvalues --- 0.01748 0.01800 0.01846 0.01974 0.02003 Eigenvalues --- 0.02118 0.02124 0.02152 0.02185 0.02193 Eigenvalues --- 0.02226 0.02227 0.02230 0.02256 0.02259 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02331 0.02397 0.02500 Eigenvalues --- 0.02549 0.02586 0.03543 0.04534 0.04981 Eigenvalues --- 0.05237 0.05476 0.05524 0.05632 0.05697 Eigenvalues --- 0.05950 0.07083 0.08126 0.09615 0.12843 Eigenvalues --- 0.15784 0.15832 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16066 0.16161 0.17497 Eigenvalues --- 0.18851 0.19319 0.21287 0.21982 0.22229 Eigenvalues --- 0.22436 0.22916 0.23474 0.23530 0.23733 Eigenvalues --- 0.23838 0.24499 0.24594 0.24953 0.24997 Eigenvalues --- 0.24998 0.25000 0.25111 0.26036 0.26066 Eigenvalues --- 0.26705 0.29463 0.29581 0.30155 0.30790 Eigenvalues --- 0.31164 0.33443 0.34708 0.34882 0.34975 Eigenvalues --- 0.35044 0.35102 0.35300 0.35717 0.35837 Eigenvalues --- 0.35950 0.35994 0.36003 0.36013 0.36063 Eigenvalues --- 0.36218 0.36294 0.36414 0.36473 0.38137 Eigenvalues --- 0.38503 0.39532 0.41508 0.42174 0.42914 Eigenvalues --- 0.43627 0.44127 0.44886 0.46081 0.47018 Eigenvalues --- 0.47293 0.47420 0.47739 0.47849 0.48047 Eigenvalues --- 0.48396 0.48866 0.49835 0.51172 0.52817 Eigenvalues --- 0.53132 0.53779 0.54895 0.56503 0.60537 Eigenvalues --- 0.64342 0.68203 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.14229412D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58432 0.21522 0.23424 -0.03317 -0.01024 RFO-DIIS coefs: -0.04358 0.05322 Iteration 1 RMS(Cart)= 0.00935469 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27158 0.00029 0.00068 0.00029 0.00097 3.27255 R2 3.23640 -0.00017 -0.00001 -0.00022 -0.00023 3.23617 R3 2.56342 -0.00001 0.00003 -0.00013 -0.00010 2.56333 R4 2.53881 -0.00017 -0.00030 0.00004 -0.00027 2.53854 R5 2.65421 -0.00013 -0.00030 0.00001 -0.00029 2.65391 R6 1.83729 -0.00023 -0.00037 -0.00004 -0.00041 1.83689 R7 2.54785 0.00052 -0.00008 0.00053 0.00045 2.54830 R8 2.53809 -0.00007 0.00030 -0.00032 -0.00002 2.53807 R9 2.72450 0.00011 -0.00017 0.00018 0.00000 2.72450 R10 2.49239 -0.00005 -0.00016 0.00002 -0.00014 2.49225 R11 2.56214 0.00010 0.00025 0.00007 0.00032 2.56245 R12 2.49020 0.00051 -0.00037 0.00061 0.00024 2.49044 R13 2.45919 -0.00012 -0.00016 -0.00005 -0.00021 2.45898 R14 2.60033 0.00013 0.00007 0.00011 0.00018 2.60051 R15 2.19037 0.00023 0.00004 0.00009 0.00013 2.19050 R16 2.03571 0.00011 -0.00006 0.00018 0.00012 2.03583 R17 2.03585 -0.00008 -0.00003 -0.00002 -0.00005 2.03580 R18 2.92421 0.00029 0.00031 -0.00001 0.00030 2.92451 R19 2.05338 -0.00006 -0.00001 -0.00012 -0.00013 2.05325 R20 2.05513 -0.00010 -0.00010 -0.00009 -0.00020 2.05493 R21 2.94730 0.00029 0.00042 0.00039 0.00081 2.94811 R22 2.86553 0.00035 0.00010 0.00055 0.00065 2.86618 R23 2.88970 -0.00003 -0.00002 -0.00004 -0.00006 2.88964 R24 2.83327 0.00017 0.00002 0.00024 0.00026 2.83353 R25 2.05979 -0.00009 -0.00007 -0.00014 -0.00021 2.05958 R26 2.05659 0.00000 -0.00003 0.00002 -0.00001 2.05658 R27 2.05725 -0.00015 -0.00006 -0.00018 -0.00024 2.05701 R28 2.05674 0.00010 0.00005 0.00010 0.00015 2.05689 R29 2.58377 -0.00002 -0.00007 -0.00002 -0.00009 2.58367 R30 2.03344 0.00007 0.00003 0.00009 0.00012 2.03356 R31 2.77060 -0.00011 -0.00004 -0.00015 -0.00019 2.77041 R32 2.69799 -0.00028 -0.00012 -0.00029 -0.00041 2.69757 R33 2.64232 0.00029 0.00005 0.00027 0.00033 2.64265 R34 2.64097 0.00043 0.00013 0.00040 0.00053 2.64151 R35 2.61049 -0.00026 -0.00002 -0.00021 -0.00023 2.61026 R36 2.04245 -0.00004 0.00001 -0.00006 -0.00005 2.04240 R37 2.64193 0.00044 0.00014 0.00041 0.00054 2.64247 R38 2.04116 0.00004 0.00001 0.00004 0.00005 2.04121 R39 2.64012 0.00026 0.00010 0.00025 0.00035 2.64047 R40 2.61282 -0.00028 -0.00008 -0.00024 -0.00032 2.61250 R41 2.04125 0.00008 0.00002 0.00008 0.00011 2.04136 R42 2.04050 -0.00002 0.00001 -0.00001 -0.00001 2.04049 R43 2.62814 0.00019 0.00010 0.00022 0.00032 2.62846 R44 2.62675 -0.00015 -0.00015 -0.00005 -0.00020 2.62655 R45 2.61215 0.00022 0.00005 0.00017 0.00022 2.61237 R46 2.03735 -0.00004 0.00004 -0.00006 -0.00002 2.03733 R47 2.61150 0.00019 0.00020 0.00013 0.00033 2.61183 R48 2.62316 -0.00012 -0.00016 -0.00009 -0.00025 2.62291 R49 2.04003 0.00005 0.00004 0.00005 0.00009 2.04012 R50 2.60821 0.00005 0.00005 0.00007 0.00012 2.60833 R51 2.04068 -0.00001 -0.00001 -0.00002 -0.00003 2.04065 A1 1.56163 0.00010 -0.00009 0.00022 0.00013 1.56176 A2 1.85716 -0.00019 0.00017 -0.00056 -0.00040 1.85676 A3 1.91691 -0.00047 0.00012 -0.00098 -0.00086 1.91605 A4 2.12659 0.00003 -0.00104 0.00069 -0.00035 2.12624 A5 2.23700 0.00045 0.00092 0.00031 0.00122 2.23823 A6 1.78201 0.00087 -0.00029 0.00195 0.00166 1.78366 A7 1.78343 0.00063 -0.00023 0.00145 0.00122 1.78465 A8 1.95904 -0.00020 -0.00018 -0.00031 -0.00050 1.95854 A9 2.01459 -0.00089 0.00035 -0.00217 -0.00182 2.01277 A10 2.11968 0.00045 -0.00013 0.00114 0.00102 2.12070 A11 2.14888 0.00043 -0.00022 0.00102 0.00080 2.14968 A12 1.92780 -0.00013 0.00005 -0.00025 -0.00020 1.92760 A13 2.13931 -0.00008 -0.00033 -0.00038 -0.00071 2.13860 A14 2.21603 0.00021 0.00027 0.00063 0.00090 2.21692 A15 1.97259 0.00002 0.00013 -0.00048 -0.00035 1.97224 A16 1.87700 0.00019 0.00124 0.00071 0.00196 1.87895 A17 1.88532 -0.00012 -0.00122 0.00003 -0.00119 1.88413 A18 1.93158 -0.00002 0.00027 -0.00006 0.00021 1.93179 A19 1.89553 -0.00002 -0.00018 0.00017 -0.00001 1.89552 A20 1.90022 -0.00005 -0.00029 -0.00038 -0.00068 1.89955 A21 1.91396 -0.00010 0.00030 -0.00007 0.00023 1.91420 A22 1.92871 0.00003 -0.00015 -0.00001 -0.00016 1.92856 A23 1.86615 0.00012 -0.00045 0.00075 0.00030 1.86645 A24 1.90106 0.00003 0.00027 -0.00035 -0.00008 1.90098 A25 1.94019 0.00008 0.00027 -0.00050 -0.00023 1.93996 A26 1.91382 -0.00015 -0.00026 0.00019 -0.00007 1.91375 A27 1.94247 -0.00013 -0.00031 -0.00027 -0.00058 1.94189 A28 1.91788 -0.00006 -0.00002 -0.00011 -0.00013 1.91774 A29 1.87816 0.00009 0.00024 0.00033 0.00057 1.87873 A30 1.91432 0.00020 0.00049 0.00045 0.00094 1.91526 A31 1.91268 -0.00005 -0.00011 -0.00028 -0.00039 1.91229 A32 1.89750 -0.00005 -0.00030 -0.00012 -0.00042 1.89709 A33 1.91750 -0.00001 -0.00002 0.00001 -0.00001 1.91748 A34 1.92776 -0.00009 -0.00003 -0.00036 -0.00039 1.92737 A35 1.92827 0.00007 -0.00008 0.00025 0.00018 1.92844 A36 1.89867 0.00004 0.00016 0.00005 0.00021 1.89888 A37 1.89636 -0.00001 0.00004 0.00013 0.00017 1.89653 A38 1.89464 0.00000 -0.00007 -0.00007 -0.00015 1.89449 A39 1.98567 -0.00001 0.00003 -0.00005 -0.00002 1.98565 A40 2.15079 -0.00006 -0.00103 -0.00002 -0.00105 2.14974 A41 2.14666 0.00007 0.00101 0.00008 0.00108 2.14774 A42 1.92968 -0.00019 -0.00007 -0.00036 -0.00043 1.92925 A43 2.10660 0.00008 0.00044 0.00011 0.00055 2.10714 A44 2.24674 0.00011 -0.00037 0.00024 -0.00013 2.24661 A45 1.98871 0.00029 0.00031 0.00051 0.00081 1.98952 A46 2.08604 -0.00017 0.00001 -0.00029 -0.00028 2.08576 A47 2.20841 -0.00012 -0.00032 -0.00022 -0.00054 2.20787 A48 2.11570 -0.00006 -0.00010 -0.00016 -0.00026 2.11544 A49 2.09199 -0.00010 -0.00008 -0.00016 -0.00024 2.09175 A50 2.07549 0.00016 0.00018 0.00032 0.00050 2.07599 A51 2.10849 -0.00010 -0.00010 -0.00019 -0.00030 2.10820 A52 2.09690 0.00015 -0.00010 0.00034 0.00024 2.09714 A53 2.07767 -0.00005 0.00020 -0.00014 0.00006 2.07773 A54 2.09050 -0.00011 -0.00008 -0.00022 -0.00029 2.09020 A55 2.10103 -0.00006 0.00001 -0.00025 -0.00024 2.10079 A56 2.09163 0.00017 0.00007 0.00047 0.00053 2.09217 A57 2.09421 -0.00016 -0.00013 -0.00026 -0.00039 2.09383 A58 2.09577 -0.00007 -0.00004 -0.00021 -0.00025 2.09552 A59 2.09320 0.00023 0.00016 0.00048 0.00064 2.09384 A60 2.09087 -0.00015 -0.00010 -0.00033 -0.00043 2.09044 A61 2.09160 0.00017 0.00007 0.00046 0.00053 2.09213 A62 2.10072 -0.00002 0.00003 -0.00013 -0.00011 2.10061 A63 2.10780 -0.00003 -0.00007 -0.00006 -0.00013 2.10768 A64 2.08116 0.00009 -0.00010 0.00028 0.00019 2.08134 A65 2.09421 -0.00006 0.00016 -0.00023 -0.00006 2.09415 A66 2.10225 0.00038 0.00010 0.00059 0.00069 2.10294 A67 2.13532 -0.00024 0.00003 -0.00030 -0.00027 2.13505 A68 2.04561 -0.00014 -0.00013 -0.00029 -0.00043 2.04519 A69 2.08898 0.00005 0.00014 0.00014 0.00028 2.08926 A70 2.09033 -0.00004 -0.00007 -0.00004 -0.00011 2.09022 A71 2.10387 -0.00001 -0.00007 -0.00010 -0.00017 2.10370 A72 2.06868 0.00007 0.00013 0.00004 0.00018 2.06886 A73 2.07423 0.00004 0.00007 0.00004 0.00010 2.07434 A74 2.14027 -0.00011 -0.00020 -0.00008 -0.00028 2.13999 A75 2.06275 0.00004 0.00011 0.00001 0.00013 2.06288 A76 2.09940 -0.00004 -0.00021 0.00001 -0.00019 2.09920 A77 2.12102 -0.00000 0.00009 -0.00003 0.00007 2.12109 A78 2.07782 -0.00003 -0.00007 -0.00005 -0.00012 2.07771 A79 2.12206 0.00000 0.00011 -0.00004 0.00007 2.12213 A80 2.08330 0.00003 -0.00004 0.00009 0.00005 2.08335 A81 2.07459 -0.00021 -0.00002 -0.00026 -0.00027 2.07432 A82 2.05751 0.00001 -0.00015 -0.00002 -0.00017 2.05735 A83 2.15092 0.00019 0.00015 0.00027 0.00042 2.15134 A84 3.13874 0.00019 0.00055 0.00280 0.00335 3.14209 A85 3.14404 -0.00013 -0.00097 -0.00112 -0.00209 3.14195 D1 0.00129 -0.00004 -0.00106 0.00042 -0.00064 0.00065 D2 3.13143 -0.00001 -0.00055 0.00076 0.00021 3.13164 D3 0.00477 0.00004 0.00106 -0.00036 0.00071 0.00548 D4 -3.11863 0.00002 0.00127 -0.00002 0.00125 -3.11739 D5 1.23932 -0.00014 -0.00751 -0.00089 -0.00839 1.23093 D6 -0.85659 -0.00013 -0.00794 -0.00041 -0.00835 -0.86493 D7 -2.93849 -0.00003 -0.00728 -0.00108 -0.00836 -2.94685 D8 0.00713 -0.00004 -0.00017 -0.00032 -0.00049 0.00664 D9 3.07601 0.00001 -0.00013 -0.00007 -0.00020 3.07580 D10 -0.00887 0.00003 0.00008 0.00028 0.00036 -0.00851 D11 -3.14044 0.00005 0.00080 0.00054 0.00134 -3.13910 D12 -3.07187 0.00000 0.00015 -0.00001 0.00014 -3.07173 D13 0.07974 0.00003 0.00087 0.00026 0.00113 0.08087 D14 -1.35935 0.00009 -0.00441 -0.00038 -0.00479 -1.36413 D15 2.78664 -0.00003 -0.00571 -0.00050 -0.00621 2.78043 D16 0.73826 -0.00000 -0.00538 -0.00044 -0.00582 0.73244 D17 1.69520 0.00011 -0.00442 -0.00013 -0.00455 1.69065 D18 -0.44200 -0.00001 -0.00572 -0.00025 -0.00598 -0.44797 D19 -2.49038 0.00001 -0.00539 -0.00020 -0.00559 -2.49597 D20 -0.00338 0.00004 0.00021 0.00028 0.00049 -0.00289 D21 3.13056 0.00000 0.00016 -0.00015 0.00001 3.13057 D22 -0.00167 -0.00003 -0.00016 -0.00013 -0.00029 -0.00196 D23 -3.13547 0.00001 -0.00012 0.00031 0.00020 -3.13527 D24 0.00622 0.00000 0.00004 -0.00008 -0.00004 0.00617 D25 3.13724 -0.00003 -0.00072 -0.00037 -0.00110 3.13614 D26 -0.00700 0.00003 0.00075 -0.00036 0.00039 -0.00661 D27 -3.13717 -0.00000 0.00025 -0.00070 -0.00045 -3.13762 D28 0.01090 0.00001 0.00010 0.00009 0.00018 0.01108 D29 -3.13936 -0.00002 -0.00057 -0.00010 -0.00067 -3.14002 D30 1.25216 -0.00014 -0.00900 0.00017 -0.00883 1.24333 D31 -2.91834 -0.00015 -0.00883 -0.00010 -0.00893 -2.92727 D32 -0.80770 -0.00027 -0.00880 -0.00041 -0.00921 -0.81691 D33 -2.92461 0.00010 -0.00712 0.00072 -0.00640 -2.93101 D34 -0.81192 0.00009 -0.00694 0.00044 -0.00650 -0.81842 D35 1.29872 -0.00003 -0.00691 0.00014 -0.00678 1.29194 D36 -0.83960 0.00001 -0.00742 0.00032 -0.00711 -0.84671 D37 1.27309 0.00000 -0.00725 0.00004 -0.00721 1.26588 D38 -2.89946 -0.00012 -0.00722 -0.00026 -0.00748 -2.90695 D39 -0.97699 -0.00014 -0.00097 -0.00062 -0.00159 -0.97858 D40 1.14700 -0.00001 -0.00058 -0.00031 -0.00088 1.14612 D41 -3.07284 -0.00005 -0.00080 -0.00032 -0.00113 -3.07396 D42 -3.08063 -0.00006 -0.00142 -0.00031 -0.00173 -3.08236 D43 -0.95664 0.00007 -0.00102 0.00000 -0.00102 -0.95766 D44 1.10671 0.00003 -0.00125 -0.00001 -0.00127 1.10545 D45 1.07584 -0.00007 -0.00176 0.00041 -0.00136 1.07448 D46 -3.08336 0.00005 -0.00137 0.00072 -0.00065 -3.08401 D47 -1.02001 0.00002 -0.00160 0.00070 -0.00089 -1.02090 D48 0.08627 -0.00006 -0.00323 0.00017 -0.00306 0.08321 D49 -3.05972 -0.00013 -0.00415 -0.00054 -0.00468 -3.06441 D50 2.17483 -0.00006 -0.00299 0.00027 -0.00272 2.17211 D51 -0.97116 -0.00013 -0.00391 -0.00044 -0.00435 -0.97551 D52 -2.00524 -0.00008 -0.00265 -0.00036 -0.00301 -2.00825 D53 1.13196 -0.00015 -0.00357 -0.00107 -0.00464 1.12732 D54 1.01549 0.00002 0.00069 0.00062 0.00131 1.01680 D55 3.11009 0.00000 0.00086 0.00046 0.00132 3.11141 D56 -1.07657 -0.00001 0.00071 0.00029 0.00100 -1.07557 D57 -1.11057 0.00004 0.00059 0.00064 0.00123 -1.10934 D58 0.98404 0.00003 0.00076 0.00047 0.00123 0.98527 D59 3.08055 0.00001 0.00061 0.00031 0.00092 3.08147 D60 3.09080 0.00001 0.00073 0.00068 0.00141 3.09221 D61 -1.09778 -0.00001 0.00090 0.00052 0.00141 -1.09637 D62 0.99873 -0.00002 0.00074 0.00035 0.00109 0.99983 D63 2.30286 -0.00000 0.00261 -0.00032 0.00228 2.30515 D64 -0.85123 0.00003 0.00317 0.00004 0.00321 -0.84802 D65 -1.83961 -0.00007 0.00252 -0.00044 0.00208 -1.83753 D66 1.28949 -0.00004 0.00308 -0.00007 0.00301 1.29250 D67 0.25151 -0.00005 0.00250 -0.00059 0.00191 0.25342 D68 -2.90258 -0.00002 0.00306 -0.00022 0.00284 -2.89974 D69 -0.00973 -0.00003 -0.00089 0.00023 -0.00066 -0.01039 D70 3.14124 -0.00001 -0.00018 0.00044 0.00026 3.14150 D71 3.11181 -0.00002 -0.00111 -0.00014 -0.00125 3.11056 D72 -0.02041 0.00001 -0.00039 0.00007 -0.00033 -0.02073 D73 2.91689 0.00007 -0.00570 0.00152 -0.00418 2.91271 D74 -0.22368 0.00006 -0.00593 0.00138 -0.00455 -0.22823 D75 -0.23455 0.00005 -0.00645 0.00131 -0.00514 -0.23969 D76 2.90806 0.00004 -0.00668 0.00117 -0.00551 2.90255 D77 3.13542 -0.00001 -0.00070 -0.00006 -0.00075 3.13467 D78 -0.02274 0.00002 -0.00098 0.00033 -0.00065 -0.02339 D79 -0.00718 0.00000 -0.00047 0.00008 -0.00039 -0.00757 D80 3.11784 0.00003 -0.00075 0.00047 -0.00029 3.11756 D81 -3.13834 0.00000 0.00064 -0.00004 0.00060 -3.13775 D82 -0.00375 0.00000 0.00050 -0.00003 0.00047 -0.00328 D83 0.00425 -0.00001 0.00041 -0.00017 0.00024 0.00448 D84 3.13884 -0.00001 0.00028 -0.00016 0.00011 3.13895 D85 0.00527 -0.00000 0.00017 0.00005 0.00022 0.00549 D86 3.13827 0.00001 0.00007 0.00021 0.00028 3.13855 D87 -3.11994 -0.00002 0.00045 -0.00033 0.00012 -3.11982 D88 0.01306 -0.00001 0.00036 -0.00017 0.00018 0.01324 D89 3.13823 0.00001 0.00021 0.00009 0.00031 3.13854 D90 -0.00035 -0.00000 0.00019 -0.00009 0.00010 -0.00025 D91 0.00518 0.00000 0.00031 -0.00006 0.00025 0.00543 D92 -3.13339 -0.00001 0.00029 -0.00025 0.00004 -3.13336 D93 -3.14112 -0.00002 -0.00027 -0.00019 -0.00045 -3.14157 D94 0.00292 -0.00001 -0.00015 -0.00003 -0.00018 0.00274 D95 -0.00254 -0.00000 -0.00024 0.00000 -0.00024 -0.00279 D96 3.14150 0.00001 -0.00013 0.00016 0.00003 3.14153 D97 0.00056 0.00001 -0.00006 0.00013 0.00007 0.00063 D98 -3.13398 0.00001 0.00008 0.00012 0.00020 -3.13379 D99 3.13968 -0.00000 -0.00018 -0.00002 -0.00020 3.13948 D100 0.00514 -0.00000 -0.00004 -0.00003 -0.00008 0.00507 D101 3.13427 -0.00001 -0.00045 -0.00028 -0.00072 3.13355 D102 -0.01093 -0.00002 -0.00047 0.00012 -0.00036 -0.01128 D103 -0.00315 0.00006 0.00043 0.00040 0.00082 -0.00232 D104 3.13484 0.00005 0.00040 0.00079 0.00119 3.13603 D105 0.02766 -0.00002 0.00105 0.00040 0.00145 0.02911 D106 -3.13389 -0.00000 0.00039 -0.00005 0.00034 -3.13355 D107 -3.11820 -0.00009 0.00016 -0.00028 -0.00012 -3.11832 D108 0.00344 -0.00007 -0.00050 -0.00073 -0.00123 0.00221 D109 -3.14093 -0.00002 -0.00011 -0.00021 -0.00032 -3.14125 D110 -0.00134 -0.00000 -0.00016 0.00024 0.00008 -0.00125 D111 0.00430 -0.00002 -0.00008 -0.00060 -0.00069 0.00361 D112 -3.13930 0.00000 -0.00013 -0.00015 -0.00029 -3.13958 D113 -3.13799 -0.00002 -0.00012 -0.00012 -0.00023 -3.13822 D114 -0.00250 0.00002 0.00002 0.00039 0.00041 -0.00210 D115 0.00561 -0.00004 -0.00007 -0.00057 -0.00064 0.00497 D116 3.14110 -0.00000 0.00007 -0.00007 0.00000 3.14110 D117 -0.00524 0.00003 0.00002 0.00024 0.00026 -0.00499 D118 3.13258 0.00005 0.00007 0.00046 0.00053 3.13311 D119 -3.14065 -0.00001 -0.00012 -0.00027 -0.00039 -3.14104 D120 -0.00282 0.00001 -0.00007 -0.00005 -0.00012 -0.00294 D121 3.12263 0.00005 -0.00037 -0.00003 -0.00041 3.12222 D122 0.00081 0.00003 0.00028 0.00042 0.00069 0.00150 D123 -0.01528 0.00003 -0.00043 -0.00025 -0.00068 -0.01595 D124 -3.13710 0.00001 0.00022 0.00020 0.00042 -3.13667 Item Value Threshold Converged? Maximum Force 0.000887 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.060061 0.000006 NO RMS Displacement 0.009361 0.000004 NO Predicted change in Energy=-1.064916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904839 8.086827 6.697951 2 9 0 -1.707228 11.026431 3.032813 3 9 0 2.320124 9.184833 -0.075789 4 8 0 1.180831 8.321394 4.487165 5 7 0 1.077339 11.287384 4.986327 6 7 0 2.357712 11.077287 5.353704 7 7 0 2.163647 13.020725 4.216474 8 7 0 -0.476569 7.327112 6.510763 9 7 0 3.572482 4.011284 12.032202 10 6 0 2.964775 12.143804 4.870629 11 6 0 0.982963 12.442309 4.307257 12 6 0 0.044153 10.314369 5.240083 13 6 0 0.064152 9.135640 4.237476 14 6 0 -1.254677 8.316902 4.392996 15 6 0 -1.254761 7.087668 3.483474 16 6 0 -1.424812 7.890600 5.820453 17 6 0 -2.172266 7.361237 8.065264 18 6 0 -0.875649 7.024134 7.792435 19 6 0 2.817877 4.522954 11.316365 20 6 0 0.071049 6.384872 8.711332 21 6 0 -0.191312 6.305908 10.082658 22 6 0 0.702949 5.694434 10.939602 23 6 0 1.888827 5.152568 10.434212 24 6 0 2.164835 5.230895 9.066709 25 6 0 1.260859 5.842002 8.217817 26 6 0 0.190295 9.633194 2.810254 27 6 0 1.221323 9.180664 1.993641 28 6 0 1.315367 9.637615 0.692334 29 6 0 0.416839 10.538365 0.152376 30 6 0 -0.613613 11.000411 0.959332 31 6 0 -0.704726 10.541968 2.258052 32 1 0 4.023034 12.297071 5.001808 33 1 0 0.048390 12.811087 3.918483 34 1 0 1.005808 7.866294 5.328063 35 1 0 -2.083425 8.971057 4.122623 36 1 0 -2.730639 7.209363 8.972555 37 1 0 -1.094680 6.738770 10.488448 38 1 0 0.494696 5.639781 11.998090 39 1 0 3.081453 4.811811 8.677997 40 1 0 1.467316 5.898043 7.159439 41 1 0 1.942247 8.478962 2.381193 42 1 0 0.526374 10.870524 -0.868984 43 1 0 -1.341472 11.710649 0.596160 44 1 0 -0.910939 10.831258 5.205719 45 1 0 0.194036 9.919944 6.242308 46 1 0 -0.399927 6.455552 3.716011 47 1 0 -2.166679 6.510374 3.624961 48 1 0 -1.192893 7.386683 2.438723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848586 0.000000 3 F 8.624929 5.410587 0.000000 4 O 4.651375 4.215833 4.781638 0.000000 5 N 5.388039 3.411470 5.620521 3.009480 0.000000 6 N 6.200347 4.681118 5.749974 3.119438 1.348504 7 N 7.496041 4.512420 5.758653 4.808629 2.185683 8 N 2.551216 5.224522 7.392922 2.798307 4.519103 9 N 9.328449 12.572853 13.226392 9.012470 10.431285 10 C 7.365496 5.143316 5.799839 4.235602 2.075875 11 C 6.308775 3.296368 5.622299 4.129583 1.343091 12 C 3.972893 2.906270 5.891892 2.414720 1.441743 13 C 3.996105 2.857288 4.867862 1.404390 2.493457 14 C 2.844079 3.065362 5.788138 2.437332 3.822839 15 C 3.748858 3.990198 5.463173 2.908880 5.033376 16 C 1.731758 4.205251 7.103890 2.958482 4.300543 17 C 1.712509 6.243034 9.475432 4.996794 5.954360 18 C 2.538665 6.274066 8.763020 4.103267 5.464769 19 C 8.171929 11.462505 12.319174 7.984112 9.426366 20 C 3.975709 7.546649 9.492714 4.777585 6.238822 21 C 4.689471 8.618680 10.853090 6.103646 7.238588 22 C 6.060634 9.836486 11.667776 6.983068 8.176964 23 C 6.748981 10.110123 11.265225 6.775698 8.244630 24 C 6.282432 9.218948 9.962079 5.611744 7.383307 25 C 4.970138 7.910254 9.004469 4.480129 6.334697 26 C 5.204353 2.364579 3.614754 2.348193 2.873758 27 C 6.352340 3.614298 2.343058 2.637735 3.662673 28 C 7.502167 4.067276 1.343340 4.018865 4.606167 29 C 7.738743 3.612034 2.346615 4.928391 4.936028 30 C 6.831577 2.344354 3.602029 4.779411 4.377027 31 C 5.530001 1.356455 4.054423 3.668135 3.342885 32 H 8.282420 6.190911 6.194185 4.914162 3.113973 33 H 6.226206 2.655485 5.853606 4.665101 2.126194 34 H 4.149505 4.755544 5.715556 0.972038 3.438859 35 H 2.844098 2.356645 6.087989 3.348181 4.012703 36 H 2.444200 7.134278 10.549181 6.054332 6.857183 37 H 4.411553 8.622398 11.368695 6.610450 7.461963 38 H 6.755467 10.688342 12.715272 8.004738 9.022179 39 H 7.105069 9.665458 9.814872 5.787280 7.718675 40 H 4.911159 7.308019 7.992421 3.618805 5.824044 41 H 6.502493 4.498098 2.584146 2.244927 3.927089 42 H 8.762459 4.498589 2.586165 5.967806 5.895931 43 H 7.266915 2.557188 4.498728 5.743603 5.030245 44 H 3.705981 2.322432 6.406623 3.345331 2.051690 45 H 3.629181 3.891012 6.706638 2.570925 2.056114 46 H 4.222275 4.802992 5.406052 2.564145 5.209858 47 H 3.531763 4.577828 6.401537 3.902436 5.932688 48 H 4.643488 3.723608 4.679466 3.271752 5.182635 6 7 8 9 10 6 N 0.000000 7 N 2.260067 0.000000 8 N 4.841049 6.682195 0.000000 9 N 9.798285 12.010014 7.607615 0.000000 10 C 1.318842 1.355992 6.142753 10.853355 0.000000 11 C 2.201879 1.317885 5.757683 11.724442 2.081843 12 C 2.438752 3.586696 3.287779 9.915183 3.466030 13 C 3.205679 4.416130 2.954825 9.966200 4.226529 14 C 4.646724 5.817392 2.463753 10.009859 5.716387 15 C 5.697788 6.886506 3.134868 10.288205 6.730022 16 C 4.967930 6.462814 1.301235 8.866107 6.185498 17 C 6.456182 8.102044 2.300658 7.743443 7.711538 18 C 5.729754 7.614717 1.376133 6.843884 7.035398 19 C 8.872675 11.092726 6.466103 1.159162 9.982307 20 C 6.206549 8.283553 2.455647 5.377930 7.502662 21 C 7.185164 9.222077 3.725944 4.819976 8.438433 22 C 7.931936 10.050304 4.865338 3.501569 9.140167 23 C 7.818805 10.032132 5.071212 2.586657 8.999361 24 C 6.928485 9.176395 4.231311 3.501867 8.126211 25 C 6.067490 8.268000 2.852760 4.821272 7.336191 26 C 3.640363 4.164965 4.410952 11.317658 4.271539 27 C 4.022262 4.535971 5.169419 11.533566 4.482955 28 C 4.988739 4.958284 6.511803 12.858568 5.143898 29 C 5.577745 5.072509 7.179096 13.917296 5.597439 30 C 5.305205 4.733268 6.658101 13.746990 5.423141 31 C 4.387272 4.266991 5.336001 12.509130 4.780865 32 H 2.094039 2.144235 6.871963 10.875831 1.077317 33 H 3.224732 2.146406 6.088472 12.477507 3.139610 34 H 3.484075 5.398553 1.971533 8.148276 4.726932 35 H 5.067097 5.869092 3.314778 10.915588 6.009173 36 H 7.344946 8.963608 3.339927 7.701849 8.579758 37 H 7.556940 9.456073 4.068192 5.621811 8.789395 38 H 8.785509 10.854367 5.822473 3.482231 9.960136 39 H 7.129580 9.387961 4.866535 3.483194 8.262432 40 H 5.556802 7.738121 2.498341 5.633418 6.818399 41 H 3.969852 4.903559 4.922477 10.759171 4.546858 42 H 6.489869 5.758985 8.247565 14.925432 6.364762 43 H 6.059648 5.206614 7.412556 14.635922 6.082966 44 H 3.281236 3.901980 3.764420 10.640205 4.105633 45 H 2.609704 4.195022 2.691572 8.935828 3.808419 46 H 5.625571 7.065683 2.928503 9.534857 6.708992 47 H 6.656979 7.841318 3.442584 10.481656 7.721336 48 H 5.892748 6.794792 4.134995 11.231071 6.769828 11 12 13 14 15 11 C 0.000000 12 C 2.505924 0.000000 13 C 3.432658 1.547586 0.000000 14 C 4.693971 2.528713 1.560073 0.000000 15 C 5.861587 3.896723 2.549949 1.529133 0.000000 16 C 5.367047 2.892982 2.504587 1.499438 2.476910 17 C 7.063665 4.649209 4.775147 3.903949 4.680753 18 C 6.705036 4.264526 4.240214 3.656651 4.326072 19 C 10.733624 8.840545 8.886537 8.883287 9.193385 20 C 7.544534 5.243209 5.251872 4.913076 5.438951 21 C 8.508207 6.290766 6.499138 6.127568 6.729881 22 C 9.465739 7.366297 7.560983 7.318996 7.833746 23 C 9.565589 7.551556 7.589061 7.509389 7.870166 24 C 8.720876 6.706867 6.556019 6.562019 6.805421 25 C 7.676832 5.509024 5.303138 5.204067 5.504001 26 C 3.280314 2.527731 1.516718 2.515083 3.003518 27 C 4.005991 3.634612 2.525048 3.554373 3.568085 28 C 4.587425 4.770325 3.792829 4.695137 4.571461 29 C 4.605272 5.106254 4.333598 5.070673 5.079151 30 C 3.979539 4.384990 3.831836 4.404797 4.700205 31 C 3.264786 3.083038 2.546968 3.132307 3.706263 32 H 3.121783 4.451896 5.123632 6.638270 7.569567 33 H 1.077298 2.824933 3.689298 4.703280 5.885997 34 H 4.688547 2.631652 1.920243 2.487407 3.019758 35 H 4.635344 2.753142 2.156935 1.089882 2.154611 36 H 7.933446 5.592127 5.826008 4.937354 5.685335 37 H 8.663376 6.451914 6.794301 6.298463 7.015484 38 H 10.279188 8.229546 8.522531 8.250136 8.812245 39 H 9.040549 7.163979 6.893318 7.031993 7.139002 40 H 7.155204 5.021280 4.581350 4.573110 4.726270 41 H 4.509774 3.891623 2.721076 3.780733 3.656718 42 H 5.428853 6.153254 5.412892 6.114046 6.035423 43 H 4.439658 5.043369 4.676070 5.093232 5.451243 44 H 2.643782 1.086534 2.182526 2.664707 4.135071 45 H 3.275539 1.087424 2.156700 2.844023 4.210934 46 H 6.172780 4.172586 2.769507 2.157205 1.088295 47 H 6.750823 4.686872 3.499114 2.164525 1.088522 48 H 5.812497 4.236655 2.806158 2.165250 1.088459 16 17 18 19 20 16 C 0.000000 17 C 2.424477 0.000000 18 C 2.222848 1.367220 0.000000 19 C 7.716638 6.597503 5.684727 0.000000 20 C 3.586362 2.530445 1.466037 4.218768 0.000000 21 C 4.711598 3.017909 2.495854 3.708933 1.398429 22 C 5.962902 4.393963 3.763607 2.446883 2.416856 23 C 6.305854 5.194479 4.257238 1.427495 2.791273 24 C 5.522479 4.934743 3.752868 2.447161 2.417001 25 C 4.142093 3.757352 2.478518 3.710148 1.397825 26 C 3.834906 6.193433 5.724120 10.265119 6.737101 27 C 4.828125 7.189671 6.532528 10.543075 7.366611 28 C 6.071099 8.467914 7.876691 11.886435 8.742596 29 C 6.521460 8.911308 8.508281 12.906774 9.519811 30 C 5.827476 8.134326 7.910167 12.688606 9.047954 31 C 4.498775 6.781919 6.560012 11.431985 7.715444 32 H 7.054517 8.492877 7.719362 10.087762 8.020776 33 H 5.477135 7.199164 7.024968 11.449536 8.016742 34 H 2.480112 4.224631 3.212825 7.093750 3.809842 35 H 2.117495 4.259557 4.326286 9.775393 5.690901 36 H 3.479226 1.076115 2.206350 6.595170 2.932145 37 H 4.819323 2.724055 2.719907 4.572023 2.154602 38 H 6.849372 5.054030 4.634848 2.666313 3.396677 39 H 6.160432 5.871676 4.619226 2.667188 3.396788 40 H 3.758666 4.025918 2.675490 4.582021 2.143580 41 H 4.848893 7.105433 6.272048 9.810913 6.925117 42 H 7.578630 9.970884 9.580217 13.929299 10.588241 43 H 6.472477 8.683036 8.600394 13.560455 9.808931 44 H 3.047858 4.670009 4.602883 9.541424 5.746648 45 H 2.629994 3.933132 3.454393 7.858632 4.313691 46 H 2.745620 4.783038 4.143287 8.476708 5.017972 47 H 2.697327 4.521094 4.393011 9.378344 5.558268 48 H 3.426925 5.711198 5.375343 10.153805 6.476634 21 22 23 24 25 21 C 0.000000 22 C 1.381288 0.000000 23 C 2.404322 1.398337 0.000000 24 C 2.781948 2.420684 1.397276 0.000000 25 C 2.408660 2.782294 2.404594 1.382476 0.000000 26 C 8.006517 9.047815 9.004763 7.900777 6.690365 27 C 8.700112 9.615235 9.376266 8.155929 7.063186 28 C 10.077129 10.996829 10.740051 9.501102 8.428674 29 C 10.811755 11.828346 11.699988 10.520934 9.371208 30 C 10.268972 11.379478 11.411960 10.331343 9.099914 31 C 8.912477 10.042382 10.130238 9.099432 7.840408 32 H 8.914583 9.480252 9.225496 8.361051 7.722710 33 H 8.965036 10.018549 10.222272 9.404408 8.277832 34 H 5.145297 6.024789 5.849512 4.718702 3.537441 35 H 6.797435 8.060480 8.378293 7.515351 6.143763 36 H 2.914916 4.237194 5.263678 5.280991 4.286183 37 H 1.080791 2.127357 3.379392 3.862573 3.392422 38 H 2.140844 1.080163 2.150975 3.398463 3.862430 39 H 3.862174 3.398700 2.150061 1.080239 2.141874 40 H 3.385647 3.862039 3.384899 2.137591 1.079782 41 H 8.281714 9.084922 8.713143 7.436101 6.440809 42 H 11.886515 12.894409 12.740233 11.541575 10.411313 43 H 10.978512 12.139246 12.256856 11.226379 9.965079 44 H 6.691874 7.865685 8.211172 7.465366 6.219495 45 H 5.287535 6.338651 6.570559 5.817943 4.655143 46 H 6.371821 7.346830 7.215982 6.058693 4.837449 47 H 6.756162 7.899652 8.040937 7.071895 5.769667 48 H 7.784663 8.872591 8.855287 7.736404 6.465668 26 27 28 29 30 26 C 0.000000 27 C 1.390921 0.000000 28 C 2.398206 1.382407 0.000000 29 C 2.816908 2.425037 1.382121 0.000000 30 C 2.437512 2.783571 2.376861 1.387983 0.000000 31 C 1.389913 2.373336 2.711107 2.385748 1.380271 32 H 5.156456 5.158551 5.742451 6.294020 6.286608 33 H 3.368577 4.273262 4.699382 4.414134 3.531766 34 H 3.182194 3.590597 4.972262 5.854450 5.615249 35 H 2.707498 3.936733 4.874728 4.946781 4.035473 36 H 7.237456 8.258891 9.530406 9.939036 9.114033 37 H 8.305632 9.137203 10.496451 11.115575 10.449740 38 H 10.022791 10.637427 12.019829 12.818858 12.321481 39 H 8.126189 8.199243 9.496224 10.610363 10.560781 40 H 5.873461 6.125486 7.472010 8.469653 8.294924 41 H 2.141421 1.078107 2.141893 3.396416 3.861583 42 H 3.896245 3.396057 2.140161 1.079585 2.158513 43 H 3.400638 3.862861 3.371278 2.159364 1.079866 44 H 2.895916 4.193859 5.172221 5.233074 4.260144 45 H 3.444014 4.433174 5.669154 6.125305 5.452481 46 H 3.356512 3.608496 4.712789 5.480508 5.319839 47 H 3.996383 4.611964 5.523095 5.912540 5.447754 48 H 2.664218 3.040544 3.795779 4.213280 3.947556 31 32 33 34 35 31 C 0.000000 32 H 5.741106 0.000000 33 H 2.910861 4.151579 0.000000 34 H 4.417026 5.370463 5.230157 0.000000 35 H 2.800928 7.008865 4.396833 3.495275 0.000000 36 H 7.764994 9.341505 8.040271 5.260696 5.200412 37 H 9.075009 9.337502 9.019096 5.684447 6.817950 38 H 10.969885 10.281860 10.812348 7.050380 8.931242 39 H 9.401358 8.392262 9.789835 4.986004 8.045292 40 H 7.092770 7.220431 7.765779 2.727809 5.592265 41 H 3.358217 5.076934 4.971646 3.152192 4.413703 42 H 3.376671 6.980535 5.187879 6.903523 5.944339 43 H 2.129119 6.966459 3.765701 6.532969 4.526787 44 H 2.968999 5.151144 2.548924 3.532690 2.451157 45 H 4.131462 4.674484 3.712154 2.390041 3.252734 46 H 4.349407 7.439033 6.374544 2.562225 3.054057 47 H 4.501055 8.584528 6.685183 3.847564 2.511883 48 H 3.197933 7.608365 5.758006 3.662321 2.477662 36 37 38 39 40 36 H 0.000000 37 H 2.279419 0.000000 38 H 4.692572 2.452124 0.000000 39 H 6.294079 4.942772 4.289506 0.000000 40 H 4.757076 4.284034 4.942189 2.468068 0.000000 41 H 8.178863 8.830559 10.131192 7.375332 5.451452 42 H 10.994004 12.193870 13.889682 11.592294 9.490338 43 H 9.610169 11.074197 13.047258 11.509662 9.206102 44 H 5.533397 6.685016 8.663922 8.014340 5.814613 45 H 4.832724 5.459887 7.179082 6.353171 4.317181 46 H 5.799285 6.813868 8.370106 6.280382 3.956591 47 H 5.422490 6.950453 8.828937 7.480721 5.106212 48 H 6.714690 8.076355 9.863119 7.989277 5.619424 41 42 43 44 45 41 H 0.000000 42 H 4.276438 0.000000 43 H 4.940948 2.518195 0.000000 44 H 4.653162 6.242550 4.712401 0.000000 45 H 4.476704 7.182236 6.119101 1.768044 0.000000 46 H 3.370713 6.432122 6.183528 4.650503 4.328623 47 H 4.722877 6.816082 6.074328 4.769247 4.903941 48 H 3.320465 5.102348 4.702531 4.427287 4.775797 46 47 48 46 H 0.000000 47 H 1.769946 0.000000 48 H 1.768407 1.767296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388687 0.0703788 0.0657255 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2064199138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1665809267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.006743 -0.000281 -0.000971 Rot= 1.000000 -0.000036 0.000045 -0.000184 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 4.22D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3561 3312. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3332 2864. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55597652 A.U. after 9 cycles NFock= 9 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 -0.000005506 0.000017763 0.000094393 2 9 0.000010422 0.000013075 -0.000008504 3 9 -0.000079413 0.000040914 0.000056879 4 8 -0.000102406 -0.000028519 -0.000032865 5 7 -0.000155598 -0.000211097 0.000009476 6 7 -0.000036952 0.000166858 -0.000094032 7 7 -0.000092982 -0.000121299 0.000043707 8 7 0.000054294 -0.000068364 -0.000059452 9 7 0.000021623 -0.000040906 0.000085237 10 6 0.000286727 -0.000017852 0.000066418 11 6 0.000001698 0.000125943 -0.000070959 12 6 0.000003609 0.000165514 0.000015795 13 6 0.000242543 -0.000134239 0.000096119 14 6 -0.000198819 -0.000048045 0.000005498 15 6 0.000007469 0.000011339 -0.000028711 16 6 0.000062372 -0.000021804 0.000022505 17 6 -0.000002599 0.000027910 0.000054417 18 6 -0.000079069 0.000055253 -0.000019361 19 6 -0.000065455 0.000076762 -0.000193297 20 6 -0.000071652 0.000055649 -0.000026996 21 6 -0.000038348 -0.000025271 0.000131812 22 6 -0.000155653 0.000080632 0.000048497 23 6 0.000072528 -0.000056854 0.000045742 24 6 0.000024065 0.000001043 -0.000111250 25 6 0.000174743 -0.000048244 -0.000022478 26 6 0.000000365 0.000101801 0.000036311 27 6 0.000000700 0.000024214 -0.000000341 28 6 0.000175499 -0.000104318 -0.000162923 29 6 -0.000089316 0.000074207 0.000075790 30 6 0.000006744 0.000036301 -0.000036778 31 6 0.000008189 -0.000095196 -0.000044602 32 1 0.000022621 -0.000002706 0.000004336 33 1 0.000011246 -0.000004508 0.000055858 34 1 0.000005154 0.000080781 -0.000041979 35 1 0.000002467 -0.000092668 0.000016924 36 1 -0.000028396 0.000010259 0.000007341 37 1 0.000016486 -0.000048734 0.000030991 38 1 -0.000041034 0.000012653 0.000008507 39 1 0.000014534 -0.000005725 -0.000044340 40 1 0.000019511 -0.000023357 0.000015268 41 1 -0.000016401 -0.000006632 0.000009300 42 1 0.000008961 -0.000002664 -0.000020022 43 1 0.000004045 -0.000003694 -0.000001194 44 1 0.000001664 -0.000059493 0.000019341 45 1 -0.000035539 0.000034253 -0.000005605 46 1 -0.000000321 0.000004019 0.000008185 47 1 0.000035770 0.000053010 -0.000000967 48 1 -0.000000589 0.000002033 -0.000037996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286727 RMS 0.000074163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185035 RMS 0.000045898 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= -1.25D-05 DEPred=-1.06D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 3.5676D-01 1.0589D-01 Trust test= 1.18D+00 RLast= 3.53D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00311 0.00340 0.00389 0.00755 0.01041 Eigenvalues --- 0.01064 0.01245 0.01349 0.01666 0.01729 Eigenvalues --- 0.01747 0.01796 0.01846 0.01973 0.02075 Eigenvalues --- 0.02118 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02228 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02280 0.02285 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02390 0.02474 0.02535 Eigenvalues --- 0.02547 0.02594 0.03680 0.04562 0.04979 Eigenvalues --- 0.05164 0.05450 0.05601 0.05634 0.05699 Eigenvalues --- 0.05944 0.07091 0.08050 0.09622 0.12811 Eigenvalues --- 0.15819 0.15844 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16075 0.16094 0.17248 Eigenvalues --- 0.18802 0.19310 0.21211 0.21998 0.22379 Eigenvalues --- 0.22473 0.22950 0.23391 0.23529 0.23726 Eigenvalues --- 0.23855 0.24484 0.24597 0.24894 0.24998 Eigenvalues --- 0.24999 0.25000 0.25037 0.25794 0.26362 Eigenvalues --- 0.26944 0.29193 0.29513 0.30080 0.30858 Eigenvalues --- 0.31144 0.33482 0.34804 0.34905 0.34978 Eigenvalues --- 0.35036 0.35090 0.35181 0.35357 0.35838 Eigenvalues --- 0.35947 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36218 0.36273 0.36378 0.36476 0.37270 Eigenvalues --- 0.38469 0.39572 0.41320 0.42178 0.42915 Eigenvalues --- 0.43513 0.44214 0.44727 0.46075 0.46680 Eigenvalues --- 0.47183 0.47313 0.47486 0.47859 0.47961 Eigenvalues --- 0.48399 0.48851 0.49066 0.50078 0.52824 Eigenvalues --- 0.53097 0.53605 0.54528 0.56569 0.60250 Eigenvalues --- 0.64304 0.67044 1.28631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.86574226D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85976 0.13858 0.22867 0.03312 -0.22783 RFO-DIIS coefs: 0.00572 -0.04675 0.00875 Iteration 1 RMS(Cart)= 0.00487366 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27255 0.00009 -0.00040 0.00060 0.00019 3.27274 R2 3.23617 -0.00005 0.00034 -0.00042 -0.00008 3.23609 R3 2.56333 -0.00001 0.00040 -0.00030 0.00010 2.56343 R4 2.53854 -0.00011 -0.00040 0.00000 -0.00039 2.53815 R5 2.65391 -0.00012 -0.00034 -0.00017 -0.00050 2.65341 R6 1.83689 -0.00008 -0.00016 -0.00007 -0.00023 1.83666 R7 2.54830 0.00008 -0.00043 0.00055 0.00012 2.54842 R8 2.53807 0.00005 0.00052 -0.00029 0.00023 2.53830 R9 2.72450 -0.00003 -0.00053 0.00018 -0.00034 2.72416 R10 2.49225 -0.00003 0.00003 -0.00005 -0.00002 2.49223 R11 2.56245 0.00004 -0.00023 0.00026 0.00002 2.56248 R12 2.49044 0.00003 -0.00074 0.00061 -0.00013 2.49031 R13 2.45898 -0.00002 -0.00003 0.00000 -0.00003 2.45895 R14 2.60051 0.00005 -0.00022 0.00029 0.00007 2.60058 R15 2.19050 0.00009 -0.00019 0.00022 0.00002 2.19052 R16 2.03583 0.00002 -0.00015 0.00020 0.00005 2.03588 R17 2.03580 -0.00003 0.00003 -0.00009 -0.00005 2.03574 R18 2.92451 0.00009 -0.00018 0.00038 0.00020 2.92471 R19 2.05325 -0.00003 0.00025 -0.00027 -0.00002 2.05323 R20 2.05493 -0.00002 0.00027 -0.00027 0.00000 2.05494 R21 2.94811 0.00016 -0.00086 0.00155 0.00069 2.94880 R22 2.86618 0.00012 -0.00037 0.00081 0.00044 2.86662 R23 2.88964 -0.00001 0.00002 -0.00008 -0.00006 2.88958 R24 2.83353 0.00007 -0.00053 0.00072 0.00019 2.83372 R25 2.05958 -0.00006 0.00028 -0.00046 -0.00018 2.05940 R26 2.05658 0.00000 -0.00003 0.00003 -0.00000 2.05658 R27 2.05701 -0.00006 0.00023 -0.00039 -0.00016 2.05685 R28 2.05689 0.00004 -0.00011 0.00022 0.00011 2.05700 R29 2.58367 0.00000 0.00010 -0.00007 0.00004 2.58371 R30 2.03356 0.00002 -0.00012 0.00015 0.00004 2.03360 R31 2.77041 -0.00002 0.00014 -0.00017 -0.00003 2.77038 R32 2.69757 -0.00011 0.00044 -0.00066 -0.00022 2.69735 R33 2.64265 0.00012 -0.00038 0.00060 0.00023 2.64287 R34 2.64151 0.00017 -0.00054 0.00088 0.00034 2.64185 R35 2.61026 -0.00010 0.00015 -0.00041 -0.00026 2.60999 R36 2.04240 -0.00002 0.00012 -0.00016 -0.00005 2.04235 R37 2.64247 0.00017 -0.00051 0.00087 0.00036 2.64283 R38 2.04121 0.00002 -0.00001 0.00007 0.00006 2.04128 R39 2.64047 0.00008 -0.00037 0.00048 0.00012 2.64059 R40 2.61250 -0.00010 0.00024 -0.00046 -0.00023 2.61227 R41 2.04136 0.00003 -0.00006 0.00016 0.00011 2.04146 R42 2.04049 -0.00001 0.00002 -0.00007 -0.00004 2.04045 R43 2.62846 0.00006 -0.00031 0.00040 0.00009 2.62855 R44 2.62655 -0.00001 0.00011 -0.00007 0.00004 2.62660 R45 2.61237 0.00008 -0.00010 0.00031 0.00022 2.61259 R46 2.03733 -0.00000 0.00001 -0.00003 -0.00002 2.03731 R47 2.61183 0.00007 -0.00021 0.00032 0.00011 2.61194 R48 2.62291 -0.00004 0.00014 -0.00021 -0.00007 2.62283 R49 2.04012 0.00002 -0.00007 0.00012 0.00005 2.04017 R50 2.60833 0.00002 -0.00017 0.00016 -0.00001 2.60832 R51 2.04065 -0.00001 0.00005 -0.00005 -0.00000 2.04065 A1 1.56176 0.00004 -0.00031 0.00048 0.00018 1.56194 A2 1.85676 -0.00006 0.00104 -0.00123 -0.00019 1.85658 A3 1.91605 -0.00011 0.00061 -0.00106 -0.00045 1.91559 A4 2.12624 -0.00001 -0.00033 0.00052 0.00019 2.12643 A5 2.23823 0.00011 -0.00027 0.00062 0.00034 2.23857 A6 1.78366 0.00018 -0.00143 0.00221 0.00078 1.78444 A7 1.78465 0.00014 -0.00095 0.00162 0.00067 1.78532 A8 1.95854 -0.00005 0.00032 -0.00042 -0.00010 1.95844 A9 2.01277 -0.00019 0.00160 -0.00246 -0.00086 2.01192 A10 2.12070 0.00009 -0.00087 0.00126 0.00039 2.12109 A11 2.14968 0.00009 -0.00073 0.00119 0.00046 2.15015 A12 1.92760 -0.00003 0.00017 -0.00030 -0.00013 1.92748 A13 2.13860 -0.00001 0.00054 -0.00050 0.00004 2.13863 A14 2.21692 0.00004 -0.00070 0.00079 0.00008 2.21701 A15 1.97224 -0.00002 0.00082 -0.00085 -0.00003 1.97221 A16 1.87895 0.00006 -0.00057 0.00125 0.00068 1.87963 A17 1.88413 -0.00002 0.00016 -0.00019 -0.00003 1.88410 A18 1.93179 -0.00001 -0.00039 0.00013 -0.00026 1.93153 A19 1.89552 0.00001 -0.00054 0.00045 -0.00010 1.89542 A20 1.89955 -0.00002 0.00055 -0.00081 -0.00027 1.89928 A21 1.91420 0.00002 -0.00009 0.00036 0.00026 1.91446 A22 1.92856 -0.00002 -0.00067 0.00032 -0.00035 1.92821 A23 1.86645 -0.00001 -0.00013 -0.00003 -0.00016 1.86630 A24 1.90098 -0.00001 -0.00006 0.00011 0.00005 1.90103 A25 1.93996 -0.00001 0.00081 -0.00113 -0.00031 1.93965 A26 1.91375 0.00003 0.00013 0.00036 0.00050 1.91425 A27 1.94189 -0.00008 0.00020 -0.00080 -0.00060 1.94128 A28 1.91774 -0.00003 -0.00102 0.00072 -0.00030 1.91744 A29 1.87873 0.00006 0.00001 0.00064 0.00065 1.87939 A30 1.91526 0.00010 -0.00059 0.00110 0.00051 1.91576 A31 1.91229 -0.00002 0.00081 -0.00096 -0.00015 1.91214 A32 1.89709 -0.00003 0.00063 -0.00073 -0.00009 1.89699 A33 1.91748 -0.00001 -0.00031 0.00013 -0.00018 1.91730 A34 1.92737 -0.00003 0.00061 -0.00072 -0.00011 1.92726 A35 1.92844 0.00002 -0.00021 0.00038 0.00017 1.92861 A36 1.89888 0.00002 -0.00003 0.00013 0.00010 1.89898 A37 1.89653 -0.00000 -0.00033 0.00028 -0.00005 1.89648 A38 1.89449 0.00000 0.00027 -0.00018 0.00008 1.89458 A39 1.98565 -0.00002 0.00018 -0.00027 -0.00010 1.98555 A40 2.14974 -0.00000 0.00062 -0.00035 0.00027 2.15001 A41 2.14774 0.00002 -0.00077 0.00062 -0.00015 2.14760 A42 1.92925 -0.00006 0.00037 -0.00062 -0.00025 1.92900 A43 2.10714 0.00000 -0.00024 0.00012 -0.00012 2.10702 A44 2.24661 0.00005 -0.00011 0.00050 0.00038 2.24699 A45 1.98952 0.00008 -0.00055 0.00083 0.00027 1.98979 A46 2.08576 -0.00007 0.00009 -0.00049 -0.00040 2.08535 A47 2.20787 -0.00001 0.00047 -0.00033 0.00013 2.20800 A48 2.11544 -0.00000 0.00038 -0.00027 0.00012 2.11556 A49 2.09175 -0.00004 0.00012 -0.00028 -0.00016 2.09159 A50 2.07599 0.00004 -0.00050 0.00055 0.00004 2.07604 A51 2.10820 -0.00003 0.00028 -0.00036 -0.00008 2.10812 A52 2.09714 0.00006 -0.00031 0.00074 0.00043 2.09758 A53 2.07773 -0.00003 0.00002 -0.00036 -0.00035 2.07738 A54 2.09020 -0.00003 0.00041 -0.00042 -0.00000 2.09020 A55 2.10079 -0.00003 0.00037 -0.00053 -0.00016 2.10062 A56 2.09217 0.00005 -0.00078 0.00095 0.00017 2.09234 A57 2.09383 -0.00002 0.00037 -0.00036 0.00002 2.09384 A58 2.09552 -0.00005 0.00048 -0.00061 -0.00013 2.09538 A59 2.09384 0.00007 -0.00085 0.00097 0.00012 2.09396 A60 2.09044 -0.00005 0.00060 -0.00072 -0.00012 2.09032 A61 2.09213 0.00006 -0.00076 0.00097 0.00021 2.09234 A62 2.10061 -0.00001 0.00016 -0.00025 -0.00009 2.10052 A63 2.10768 0.00000 0.00006 -0.00001 0.00005 2.10772 A64 2.08134 0.00003 -0.00040 0.00056 0.00016 2.08150 A65 2.09415 -0.00003 0.00034 -0.00054 -0.00020 2.09394 A66 2.10294 0.00002 -0.00072 0.00059 -0.00014 2.10280 A67 2.13505 0.00003 0.00033 -0.00004 0.00029 2.13534 A68 2.04519 -0.00005 0.00040 -0.00055 -0.00016 2.04503 A69 2.08926 0.00003 -0.00015 0.00036 0.00021 2.08947 A70 2.09022 -0.00003 -0.00016 -0.00018 -0.00034 2.08988 A71 2.10370 -0.00000 0.00031 -0.00018 0.00013 2.10383 A72 2.06886 0.00003 0.00010 0.00012 0.00023 2.06909 A73 2.07434 0.00002 -0.00009 0.00016 0.00007 2.07441 A74 2.13999 -0.00006 -0.00001 -0.00028 -0.00030 2.13969 A75 2.06288 0.00003 0.00007 0.00010 0.00017 2.06305 A76 2.09920 -0.00002 -0.00020 -0.00004 -0.00024 2.09896 A77 2.12109 -0.00000 0.00012 -0.00005 0.00007 2.12116 A78 2.07771 -0.00000 0.00007 -0.00008 -0.00002 2.07769 A79 2.12213 -0.00000 0.00012 -0.00008 0.00003 2.12216 A80 2.08335 0.00000 -0.00018 0.00017 -0.00001 2.08333 A81 2.07432 -0.00001 0.00040 -0.00029 0.00010 2.07442 A82 2.05735 -0.00004 0.00000 -0.00021 -0.00021 2.05713 A83 2.15134 0.00005 -0.00038 0.00047 0.00009 2.15143 A84 3.14209 -0.00010 -0.00110 -0.00829 -0.00939 3.13270 A85 3.14195 0.00001 -0.00029 0.00229 0.00200 3.14395 D1 0.00065 -0.00001 -0.00124 0.00082 -0.00042 0.00023 D2 3.13164 0.00001 0.00065 0.00103 0.00168 3.13333 D3 0.00548 0.00001 0.00086 -0.00053 0.00034 0.00581 D4 -3.11739 0.00000 0.00003 -0.00019 -0.00016 -3.11754 D5 1.23093 -0.00002 0.00109 -0.00244 -0.00135 1.22958 D6 -0.86493 -0.00002 0.00165 -0.00302 -0.00136 -0.86630 D7 -2.94685 -0.00003 0.00194 -0.00362 -0.00167 -2.94853 D8 0.00664 -0.00001 0.00024 -0.00075 -0.00051 0.00613 D9 3.07580 0.00001 0.00025 0.00028 0.00053 3.07634 D10 -0.00851 0.00001 -0.00014 0.00067 0.00053 -0.00798 D11 -3.13910 0.00003 -0.00112 0.00232 0.00119 -3.13790 D12 -3.07173 -0.00000 -0.00016 -0.00043 -0.00059 -3.07232 D13 0.08087 0.00002 -0.00114 0.00121 0.00007 0.08094 D14 -1.36413 0.00003 0.00303 -0.00016 0.00287 -1.36127 D15 2.78043 0.00001 0.00340 -0.00066 0.00274 2.78317 D16 0.73244 0.00001 0.00297 -0.00026 0.00271 0.73514 D17 1.69065 0.00004 0.00308 0.00100 0.00408 1.69473 D18 -0.44797 0.00002 0.00345 0.00050 0.00395 -0.44402 D19 -2.49597 0.00003 0.00302 0.00090 0.00392 -2.49205 D20 -0.00289 0.00001 -0.00027 0.00062 0.00035 -0.00254 D21 3.13057 0.00000 0.00006 -0.00000 0.00006 3.13062 D22 -0.00196 -0.00000 0.00020 -0.00025 -0.00005 -0.00202 D23 -3.13527 0.00000 -0.00014 0.00039 0.00025 -3.13502 D24 0.00617 -0.00000 -0.00003 -0.00025 -0.00029 0.00589 D25 3.13614 -0.00003 0.00102 -0.00200 -0.00099 3.13516 D26 -0.00661 0.00000 0.00125 -0.00087 0.00038 -0.00623 D27 -3.13762 -0.00002 -0.00065 -0.00107 -0.00172 -3.13934 D28 0.01108 0.00000 -0.00058 0.00047 -0.00011 0.01097 D29 -3.14002 0.00000 -0.00010 0.00018 0.00008 -3.13995 D30 1.24333 -0.00004 -0.00246 -0.00180 -0.00426 1.23907 D31 -2.92727 -0.00006 -0.00338 -0.00111 -0.00449 -2.93176 D32 -0.81691 -0.00003 -0.00274 -0.00130 -0.00404 -0.82094 D33 -2.93101 0.00002 -0.00291 -0.00068 -0.00359 -2.93460 D34 -0.81842 0.00000 -0.00382 0.00000 -0.00382 -0.82224 D35 1.29194 0.00002 -0.00318 -0.00019 -0.00337 1.28857 D36 -0.84671 -0.00001 -0.00281 -0.00132 -0.00413 -0.85084 D37 1.26588 -0.00002 -0.00373 -0.00064 -0.00437 1.26151 D38 -2.90695 -0.00000 -0.00309 -0.00083 -0.00391 -2.91086 D39 -0.97858 -0.00002 0.00262 -0.00143 0.00119 -0.97739 D40 1.14612 0.00003 0.00130 -0.00008 0.00122 1.14733 D41 -3.07396 0.00001 0.00150 -0.00018 0.00132 -3.07265 D42 -3.08236 -0.00003 0.00319 -0.00215 0.00104 -3.08131 D43 -0.95766 0.00003 0.00187 -0.00080 0.00107 -0.95659 D44 1.10545 0.00000 0.00207 -0.00090 0.00117 1.10662 D45 1.07448 -0.00003 0.00214 -0.00105 0.00109 1.07557 D46 -3.08401 0.00003 0.00082 0.00030 0.00112 -3.08289 D47 -1.02090 0.00000 0.00102 0.00020 0.00122 -1.01968 D48 0.08321 -0.00001 -0.00295 0.00303 0.00009 0.08329 D49 -3.06441 -0.00003 -0.00201 0.00208 0.00007 -3.06434 D50 2.17211 -0.00000 -0.00268 0.00281 0.00013 2.17224 D51 -0.97551 -0.00002 -0.00174 0.00185 0.00011 -0.97540 D52 -2.00825 -0.00000 -0.00215 0.00247 0.00032 -2.00793 D53 1.12732 -0.00001 -0.00121 0.00151 0.00030 1.12762 D54 1.01680 -0.00001 -0.00233 0.00258 0.00025 1.01705 D55 3.11141 -0.00001 -0.00218 0.00237 0.00019 3.11160 D56 -1.07557 -0.00001 -0.00159 0.00191 0.00033 -1.07525 D57 -1.10934 0.00002 -0.00076 0.00145 0.00069 -1.10865 D58 0.98527 0.00001 -0.00061 0.00124 0.00063 0.98590 D59 3.08147 0.00001 -0.00002 0.00079 0.00077 3.08224 D60 3.09221 0.00001 -0.00167 0.00226 0.00059 3.09280 D61 -1.09637 0.00001 -0.00152 0.00205 0.00053 -1.09585 D62 0.99983 0.00000 -0.00093 0.00159 0.00067 1.00049 D63 2.30515 0.00000 -0.00275 -0.00218 -0.00493 2.30021 D64 -0.84802 0.00003 -0.00067 -0.00197 -0.00264 -0.85065 D65 -1.83753 -0.00005 -0.00357 -0.00198 -0.00555 -1.84308 D66 1.29250 -0.00003 -0.00149 -0.00177 -0.00326 1.28924 D67 0.25342 -0.00003 -0.00255 -0.00294 -0.00549 0.24793 D68 -2.89974 -0.00001 -0.00047 -0.00273 -0.00320 -2.90294 D69 -0.01039 -0.00001 -0.00036 0.00016 -0.00020 -0.01060 D70 3.14150 -0.00001 -0.00087 0.00047 -0.00040 3.14109 D71 3.11056 -0.00000 0.00055 -0.00022 0.00033 3.11089 D72 -0.02073 0.00000 0.00004 0.00009 0.00013 -0.02060 D73 2.91271 0.00006 0.00289 0.00536 0.00825 2.92096 D74 -0.22823 0.00006 0.00312 0.00521 0.00832 -0.21991 D75 -0.23969 0.00006 0.00342 0.00505 0.00847 -0.23123 D76 2.90255 0.00006 0.00365 0.00489 0.00854 2.91109 D77 3.13467 0.00001 0.00042 0.00017 0.00058 3.13525 D78 -0.02339 0.00002 0.00013 0.00108 0.00121 -0.02218 D79 -0.00757 0.00001 0.00020 0.00032 0.00051 -0.00706 D80 3.11756 0.00002 -0.00010 0.00123 0.00114 3.11869 D81 -3.13775 -0.00001 -0.00028 -0.00032 -0.00060 -3.13834 D82 -0.00328 -0.00000 -0.00015 -0.00028 -0.00043 -0.00371 D83 0.00448 -0.00001 -0.00006 -0.00047 -0.00053 0.00396 D84 3.13895 -0.00001 0.00007 -0.00043 -0.00036 3.13859 D85 0.00549 -0.00000 -0.00021 0.00009 -0.00012 0.00536 D86 3.13855 0.00000 -0.00027 0.00038 0.00011 3.13866 D87 -3.11982 -0.00001 0.00008 -0.00083 -0.00075 -3.12057 D88 0.01324 -0.00001 0.00002 -0.00053 -0.00051 0.01273 D89 3.13854 -0.00000 0.00001 -0.00008 -0.00007 3.13847 D90 -0.00025 -0.00000 0.00009 -0.00035 -0.00026 -0.00052 D91 0.00543 -0.00000 0.00006 -0.00037 -0.00030 0.00513 D92 -3.13336 -0.00001 0.00015 -0.00064 -0.00050 -3.13386 D93 -3.14157 -0.00000 0.00013 -0.00007 0.00006 -3.14152 D94 0.00274 -0.00000 -0.00013 0.00009 -0.00005 0.00270 D95 -0.00279 0.00000 0.00004 0.00021 0.00025 -0.00254 D96 3.14153 0.00000 -0.00022 0.00037 0.00015 -3.14151 D97 0.00063 0.00000 -0.00006 0.00021 0.00015 0.00078 D98 -3.13379 0.00000 -0.00018 0.00016 -0.00002 -3.13381 D99 3.13948 0.00000 0.00020 0.00005 0.00025 3.13973 D100 0.00507 0.00000 0.00008 0.00001 0.00008 0.00515 D101 3.13355 -0.00000 0.00054 -0.00054 0.00000 3.13355 D102 -0.01128 0.00000 -0.00054 0.00059 0.00005 -0.01123 D103 -0.00232 0.00001 -0.00035 0.00037 0.00002 -0.00230 D104 3.13603 0.00001 -0.00143 0.00150 0.00007 3.13610 D105 0.02911 0.00001 -0.00136 0.00205 0.00070 0.02981 D106 -3.13355 -0.00000 -0.00020 -0.00023 -0.00043 -3.13398 D107 -3.11832 -0.00000 -0.00045 0.00113 0.00068 -3.11764 D108 0.00221 -0.00002 0.00070 -0.00115 -0.00045 0.00176 D109 -3.14125 -0.00000 0.00023 -0.00014 0.00010 -3.14115 D110 -0.00125 0.00001 -0.00019 0.00064 0.00045 -0.00081 D111 0.00361 -0.00001 0.00132 -0.00127 0.00005 0.00366 D112 -3.13958 0.00000 0.00089 -0.00049 0.00040 -3.13918 D113 -3.13822 -0.00000 -0.00001 -0.00012 -0.00013 -3.13835 D114 -0.00210 0.00000 -0.00054 0.00060 0.00006 -0.00203 D115 0.00497 -0.00001 0.00041 -0.00089 -0.00048 0.00449 D116 3.14110 -0.00000 -0.00011 -0.00018 -0.00029 3.14081 D117 -0.00499 0.00000 -0.00008 0.00013 0.00005 -0.00493 D118 3.13311 0.00001 -0.00030 0.00038 0.00008 3.13319 D119 -3.14104 -0.00001 0.00045 -0.00060 -0.00014 -3.14118 D120 -0.00294 -0.00000 0.00023 -0.00035 -0.00011 -0.00306 D121 3.12222 -0.00000 0.00066 -0.00135 -0.00070 3.12152 D122 0.00150 0.00001 -0.00049 0.00091 0.00042 0.00192 D123 -0.01595 -0.00001 0.00087 -0.00160 -0.00072 -0.01668 D124 -3.13667 0.00001 -0.00028 0.00067 0.00039 -3.13629 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.022309 0.000006 NO RMS Displacement 0.004874 0.000004 NO Predicted change in Energy=-3.251648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903753 8.091869 6.699731 2 9 0 -1.709431 11.026240 3.030964 3 9 0 2.318509 9.185775 -0.077550 4 8 0 1.179249 8.321308 4.485049 5 7 0 1.077577 11.284427 4.987857 6 7 0 2.357104 11.070448 5.356177 7 7 0 2.169530 13.016967 4.224361 8 7 0 -0.477779 7.325562 6.509724 9 7 0 3.568549 4.014840 12.037320 10 6 0 2.968057 12.136415 4.876840 11 6 0 0.987122 12.441771 4.312140 12 6 0 0.041691 10.313727 5.238428 13 6 0 0.062305 9.134873 4.235819 14 6 0 -1.256092 8.314835 4.391818 15 6 0 -1.253955 7.085022 3.483137 16 6 0 -1.425802 7.889900 5.819838 17 6 0 -2.170931 7.366911 8.067192 18 6 0 -0.875610 7.026147 7.792657 19 6 0 2.820655 4.525729 11.313905 20 6 0 0.071409 6.386588 8.710994 21 6 0 -0.192935 6.302105 10.081732 22 6 0 0.702073 5.691000 10.937936 23 6 0 1.890762 5.154877 10.432498 24 6 0 2.168561 5.238324 9.065597 25 6 0 1.263805 5.849001 8.217424 26 6 0 0.188227 9.632939 2.808510 27 6 0 1.219526 9.180932 1.991870 28 6 0 1.313750 9.638040 0.690510 29 6 0 0.415133 10.538992 0.150890 30 6 0 -0.615596 11.000519 0.957724 31 6 0 -0.707005 10.541475 2.256203 32 1 0 4.026575 12.286531 5.009768 33 1 0 0.053924 12.814678 3.924083 34 1 0 1.005118 7.867140 5.326495 35 1 0 -2.085773 8.967327 4.120673 36 1 0 -2.728273 7.218552 8.975721 37 1 0 -1.098632 6.729738 10.487809 38 1 0 0.492148 5.632021 11.995896 39 1 0 3.087184 4.823617 8.676766 40 1 0 1.471739 5.908948 7.159573 41 1 0 1.940476 8.479399 2.379655 42 1 0 0.524911 10.871485 -0.870363 43 1 0 -1.343479 11.710793 0.594674 44 1 0 -0.912526 10.832021 5.201402 45 1 0 0.187790 9.918909 6.241058 46 1 0 -0.398461 6.454252 3.716890 47 1 0 -2.165202 6.506785 3.624431 48 1 0 -1.191581 7.383256 2.438130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847349 0.000000 3 F 8.625555 5.410590 0.000000 4 O 4.650630 4.216099 4.781478 0.000000 5 N 5.382744 3.415188 5.621620 3.007196 0.000000 6 N 6.193035 4.684578 5.751424 3.115121 1.348568 7 N 7.491479 4.520346 5.762522 4.806020 2.185631 8 N 2.551211 5.226256 7.394038 2.799386 4.517502 9 N 9.327524 12.575025 13.231450 9.016165 10.428172 10 C 7.359309 5.149625 5.802945 4.231829 2.076565 11 C 6.305645 3.304019 5.625254 4.128562 1.343213 12 C 3.968338 2.906372 5.892012 2.414819 1.441563 13 C 3.994524 2.857971 4.868080 1.404125 2.493375 14 C 2.844462 3.067435 5.788917 2.437133 3.823579 15 C 3.752606 3.993134 5.463896 2.907355 5.033411 16 C 1.731861 4.206529 7.104812 2.958727 4.299059 17 C 1.712466 6.242376 9.476295 4.996632 5.948281 18 C 2.538428 6.274530 8.763935 4.103676 5.460292 19 C 8.171707 11.462348 12.318013 7.983352 9.420043 20 C 3.975519 7.547218 9.493335 4.777977 6.234015 21 C 4.689319 8.621516 10.855134 6.105975 7.237769 22 C 6.060406 9.838716 11.669072 6.984695 8.175014 23 C 6.748840 10.110242 11.264645 6.775299 8.238735 24 C 6.282389 9.217135 9.960020 5.609363 7.373843 25 C 4.970149 7.908432 9.002948 4.477731 6.325238 26 C 5.203541 2.364716 3.614886 2.348038 2.875397 27 C 6.352278 3.614370 2.343137 2.637521 3.663438 28 C 7.502580 4.067487 1.343131 4.018756 4.607989 29 C 7.738910 3.611926 2.346534 4.928177 4.938699 30 C 6.831293 2.344241 3.601953 4.779295 4.380572 31 C 5.529124 1.356506 4.054389 3.668085 3.346437 32 H 8.275301 6.197238 6.197821 4.909744 3.114688 33 H 6.225513 2.665632 5.857504 4.665985 2.126300 34 H 4.149163 4.755855 5.715549 0.971917 3.434789 35 H 2.843775 2.359708 6.088555 3.348205 4.015936 36 H 2.444096 7.132788 10.549963 6.054002 6.849737 37 H 4.411734 8.627719 11.372589 6.614753 7.465290 38 H 6.755172 10.691798 12.717424 8.007321 9.022473 39 H 7.105030 9.662046 9.811082 5.783126 7.706402 40 H 4.911367 7.304240 7.989404 3.613601 5.810980 41 H 6.502291 4.498047 2.584518 2.244358 3.926257 42 H 8.762895 4.498510 2.585956 5.967579 5.898704 43 H 7.266553 2.556960 4.498639 5.743499 5.034219 44 H 3.703837 2.320254 6.404456 3.345499 2.052019 45 H 3.620234 3.889773 6.708373 2.572720 2.055936 46 H 4.225591 4.805436 5.407488 2.562252 5.208132 47 H 3.537714 4.580983 6.401978 3.901091 5.932994 48 H 4.647032 3.727057 4.679579 3.269656 5.183563 6 7 8 9 10 6 N 0.000000 7 N 2.259453 0.000000 8 N 4.836466 6.680061 0.000000 9 N 9.792185 12.001578 7.608414 0.000000 10 C 1.318830 1.356004 6.138762 10.844033 0.000000 11 C 2.201679 1.317818 5.757682 11.719870 2.082362 12 C 2.438775 3.586577 3.288643 9.916635 3.466489 13 C 3.204333 4.417146 2.955662 9.968546 4.226530 14 C 4.645275 5.820050 2.463728 10.011035 5.716918 15 C 5.694879 6.888950 3.133774 10.288665 6.729366 16 C 4.963995 6.462103 1.301218 8.866607 6.182890 17 C 6.447394 8.095066 2.300909 7.742088 7.702967 18 C 5.722171 7.608912 1.376167 6.843660 7.027844 19 C 8.862435 11.080917 6.465206 1.159173 9.968955 20 C 6.198205 8.276105 2.455375 5.377697 7.493451 21 C 7.181272 9.218428 3.726639 4.817122 8.433382 22 C 7.926766 10.044665 4.865481 3.497834 9.133177 23 C 7.809000 10.021533 5.070504 2.586525 8.987089 24 C 6.914406 9.162142 4.229913 3.505427 8.109780 25 C 6.053557 8.254976 2.851243 4.823650 7.320898 26 C 3.641574 4.169153 4.412090 11.320801 4.274673 27 C 4.022800 4.538908 5.170516 11.537655 4.485008 28 C 4.990875 4.963629 6.513093 12.862916 5.148201 29 C 5.581102 5.080495 7.180403 13.921056 5.603908 30 C 5.309258 4.742774 6.659505 13.750063 5.430681 31 C 4.390719 4.275063 5.337329 12.511897 4.787238 32 H 2.094275 2.144532 6.866606 10.863570 1.077342 33 H 3.224573 2.146364 6.090866 12.474549 3.140057 34 H 3.477058 5.393633 1.972897 8.151476 4.720384 35 H 5.068406 5.875197 3.314906 10.916583 6.012994 36 H 7.334798 8.954637 3.340257 7.699813 8.569386 37 H 7.557613 9.457321 4.070089 5.617316 8.789373 38 H 8.782961 10.851165 5.822965 3.475807 9.955813 39 H 7.112118 9.370004 4.864644 3.489865 8.242004 40 H 5.538699 7.721808 2.495940 5.637081 6.799351 41 H 3.968224 4.903563 4.923085 10.763523 4.545946 42 H 6.493560 5.767502 8.248917 14.929354 6.371762 43 H 6.064344 5.217466 7.414007 14.638643 6.091588 44 H 3.281963 3.902265 3.767753 10.643484 4.106788 45 H 2.610552 4.194321 2.690839 8.937797 3.808977 46 H 5.620469 7.065503 2.926670 9.535065 6.705662 47 H 6.654113 7.844252 3.441324 10.481527 7.720856 48 H 5.890972 6.798999 4.134092 11.231630 6.770702 11 12 13 14 15 11 C 0.000000 12 C 2.506076 0.000000 13 C 3.434630 1.547691 0.000000 14 C 4.697868 2.529143 1.560439 0.000000 15 C 5.865529 3.896702 2.549698 1.529099 0.000000 16 C 5.367950 2.892493 2.504703 1.499538 2.477404 17 C 7.058889 4.645571 4.774144 3.904339 4.683361 18 C 6.701698 4.263064 4.239989 3.656664 4.326497 19 C 10.726149 8.839400 8.885494 8.882144 9.190939 20 C 7.540138 5.242330 5.251699 4.912807 5.438280 21 C 8.507422 6.293311 6.501109 6.128336 6.729055 22 C 9.463368 7.368181 7.562270 7.319192 7.832201 23 C 9.558983 7.550573 7.588310 7.508517 7.868184 24 C 8.710958 6.703023 6.553332 6.560288 6.803512 25 C 7.667621 5.504703 5.300352 5.202449 5.502757 26 C 3.284611 2.527735 1.516950 2.516013 3.004479 27 C 4.008832 3.634647 2.525191 3.555075 3.568588 28 C 4.591710 4.770560 3.793219 4.696237 4.572720 29 C 4.611262 5.106196 4.333899 5.072015 5.081302 30 C 3.987232 4.384990 3.832244 4.406375 4.702800 31 C 3.272319 3.083193 2.547400 3.133731 3.708313 32 H 3.122348 4.452363 5.123219 6.637981 7.567714 33 H 1.077269 2.825316 3.692996 4.709937 5.893551 34 H 4.685775 2.630920 1.919796 2.487393 3.018790 35 H 4.642317 2.754682 2.157677 1.089787 2.154402 36 H 7.926864 5.587502 5.824628 4.937745 5.688579 37 H 8.666982 6.457656 6.798516 6.300669 7.015396 38 H 10.278998 8.233144 8.524877 8.250808 8.810627 39 H 9.027541 7.158108 6.889037 7.029468 7.136752 40 H 7.142864 5.013772 4.576181 4.570538 4.725330 41 H 4.510407 3.891366 2.720757 3.780731 3.656002 42 H 5.434867 6.153204 5.413218 6.115470 6.037767 43 H 4.448099 5.043306 4.676487 5.094945 5.454263 44 H 2.644002 1.086522 2.182420 2.666400 4.136304 45 H 3.274827 1.087425 2.156720 2.842101 4.208999 46 H 6.174508 4.171854 2.768993 2.157041 1.088293 47 H 6.755306 4.687022 3.498919 2.164350 1.088436 48 H 5.817838 4.236778 2.805723 2.165386 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.424734 0.000000 18 C 2.222790 1.367241 0.000000 19 C 7.715881 6.597681 5.684510 0.000000 20 C 3.586136 2.530534 1.466023 4.218566 0.000000 21 C 4.712196 3.017391 2.496026 3.708839 1.398549 22 C 5.963047 4.393631 3.763572 2.446957 2.416785 23 C 6.305282 5.194720 4.257138 1.427378 2.791188 24 C 5.521345 4.935472 3.752821 2.447020 2.417085 25 C 4.140975 3.758195 2.478547 3.709856 1.398005 26 C 3.835540 6.193081 5.724407 10.264259 6.737340 27 C 4.828857 7.189952 6.533132 10.542052 7.367031 28 C 6.072161 8.468558 7.877549 11.885412 8.743198 29 C 6.522553 8.911659 8.508977 12.905765 9.520293 30 C 5.828597 8.134293 7.910724 12.687838 9.048399 31 C 4.499668 6.781484 6.560356 11.431340 7.715785 32 H 7.050886 8.482899 7.710222 10.071069 8.009478 33 H 5.480595 7.196770 7.024030 11.444254 8.014684 34 H 2.480581 4.224801 3.213466 7.092974 3.810338 35 H 2.117445 4.259530 4.326216 9.774631 5.690755 36 H 3.479474 1.076135 2.206586 6.596135 2.932655 37 H 4.821096 2.723086 2.720559 4.571750 2.154953 38 H 6.849835 5.053369 4.634821 2.666634 3.396612 39 H 6.158829 5.872623 4.619147 2.667261 3.396903 40 H 3.756967 4.027216 2.675626 4.581631 2.143821 41 H 4.849144 7.105588 6.272390 9.809539 6.925253 42 H 7.579836 9.971434 9.581023 13.928225 10.588785 43 H 6.473665 8.682886 8.600917 13.559759 9.809368 44 H 3.049916 4.669402 4.604415 9.542989 5.748672 45 H 2.626401 3.925688 3.450558 7.858254 4.311777 46 H 2.745707 4.785366 4.143261 8.473285 5.016615 47 H 2.698061 4.525260 4.393962 9.376106 5.557877 48 H 3.427462 5.713644 5.375716 10.151004 6.475902 21 22 23 24 25 21 C 0.000000 22 C 1.381149 0.000000 23 C 2.404363 1.398527 0.000000 24 C 2.782234 2.420982 1.397338 0.000000 25 C 2.408950 2.782389 2.404461 1.382356 0.000000 26 C 8.008714 9.049336 9.004268 7.898449 6.688154 27 C 8.702215 9.616624 9.375706 8.153676 7.061249 28 C 10.079365 10.998318 10.739554 9.498962 8.426965 29 C 10.813999 11.829865 11.699471 10.518725 9.369377 30 C 10.271381 11.381207 11.411604 10.329183 9.097996 31 C 8.914899 10.044156 10.129937 9.097259 7.838339 32 H 8.907437 9.470824 9.210221 8.341413 7.704787 33 H 8.966114 10.018034 10.217925 9.397234 8.271472 34 H 5.147518 6.026250 5.849102 4.716477 3.535148 35 H 6.798563 8.061108 8.377752 7.513794 6.142230 36 H 2.913944 4.236858 5.264640 5.282837 4.288049 37 H 1.080766 2.127000 3.379308 3.862843 3.392853 38 H 2.140648 1.080197 2.151279 3.398825 3.862562 39 H 3.862517 3.399117 2.150292 1.080296 2.141756 40 H 3.385960 3.862112 3.384707 2.137341 1.079759 41 H 8.283360 9.085867 8.712244 7.433600 6.438667 42 H 11.888773 12.895919 12.739695 11.539384 10.409572 43 H 10.980980 12.141056 12.256554 11.224251 9.963174 44 H 6.697430 7.870504 8.212962 7.464217 6.217981 45 H 5.289329 6.340375 6.569953 5.814581 4.650590 46 H 6.369977 7.344197 7.213065 6.056133 4.835728 47 H 6.754885 7.897729 8.039171 7.070841 5.769433 48 H 7.784011 8.871096 8.853046 7.733990 6.463984 26 27 28 29 30 26 C 0.000000 27 C 1.390967 0.000000 28 C 2.398490 1.382521 0.000000 29 C 2.816978 2.424991 1.382178 0.000000 30 C 2.437585 2.783528 2.377000 1.387944 0.000000 31 C 1.389936 2.373283 2.711281 2.385696 1.380263 32 H 5.159457 5.160618 5.747165 6.301197 6.294651 33 H 3.374315 4.277405 4.704699 4.421109 3.541005 34 H 3.182076 3.590507 4.972293 5.854380 5.615242 35 H 2.708485 3.937312 4.875719 4.948115 4.037269 36 H 7.236694 8.258948 9.530824 9.939013 9.113450 37 H 8.310006 9.141290 10.500708 11.119972 10.454445 38 H 10.025356 10.639754 12.022269 12.821406 12.324330 39 H 8.122189 8.195253 9.492313 10.606409 10.556908 40 H 5.869178 6.121653 7.468591 8.466130 8.291200 41 H 2.141249 1.078097 2.142065 3.396466 3.861533 42 H 3.896339 3.396004 2.140089 1.079612 2.158543 43 H 3.400687 3.862816 3.371402 2.159346 1.079864 44 H 2.894026 4.191997 5.170111 5.230317 4.257390 45 H 3.444440 4.434489 5.670561 6.125874 5.452424 46 H 3.357590 3.609481 4.714567 5.483009 5.322471 47 H 3.997149 4.612234 5.524107 5.914585 5.450345 48 H 2.664982 3.040431 3.796697 4.215646 3.950690 31 32 33 34 35 31 C 0.000000 32 H 5.747531 0.000000 33 H 2.920324 4.152061 0.000000 34 H 4.417027 5.362884 5.229691 0.000000 35 H 2.802711 7.012018 4.406706 3.495430 0.000000 36 H 7.763972 9.329586 8.035938 5.260773 5.200242 37 H 9.079760 9.335664 9.024266 5.688463 6.820679 38 H 10.972799 10.275245 10.813730 7.052645 8.932473 39 H 9.397520 8.368059 9.779863 4.982203 8.042872 40 H 7.088742 7.198778 7.756784 2.722577 5.589676 41 H 3.358058 5.075781 4.973830 3.151765 4.413604 42 H 3.376676 6.988558 5.194665 6.903459 5.945749 43 H 2.129104 6.975816 3.775747 6.532971 4.528827 44 H 2.966623 5.152382 2.548824 3.533203 2.453888 45 H 4.131260 4.675252 3.711034 2.390442 3.251250 46 H 4.351344 7.434242 6.379859 2.560687 3.053786 47 H 4.503011 8.582699 6.693567 3.846885 2.511342 48 H 3.200353 7.608191 5.767121 3.660913 2.477864 36 37 38 39 40 36 H 0.000000 37 H 2.276198 0.000000 38 H 4.691443 2.451508 0.000000 39 H 6.296398 4.943099 4.290029 0.000000 40 H 4.759575 4.284583 4.942297 2.467687 0.000000 41 H 8.178939 8.834006 10.132981 7.371112 5.447435 42 H 10.994203 12.198280 13.892216 11.588340 9.486998 43 H 9.609362 11.079033 13.050243 11.505832 9.202432 44 H 5.531689 6.693986 8.670539 8.011039 5.809973 45 H 4.824286 5.464484 7.182492 6.348320 4.309522 46 H 5.802369 6.812597 8.367269 6.277664 3.955638 47 H 5.427704 6.949334 8.826559 7.479753 5.107052 48 H 6.717786 8.076698 9.861676 7.986248 5.617729 41 42 43 44 45 41 H 0.000000 42 H 4.276507 0.000000 43 H 4.940892 2.518263 0.000000 44 H 4.651527 6.239721 4.709555 0.000000 45 H 4.478229 7.182852 6.118601 1.767866 0.000000 46 H 3.370466 6.434862 6.186478 4.651118 4.326542 47 H 4.721998 6.818393 6.077529 4.771132 4.901623 48 H 3.318845 5.104921 4.706270 4.428038 4.774355 46 47 48 46 H 0.000000 47 H 1.769939 0.000000 48 H 1.768422 1.767328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388561 0.0704021 0.0657388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1726579375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1328234061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.006710 -0.000237 0.001613 Rot= 1.000000 0.000040 -0.000088 0.000146 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= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2327 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1308 833. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55597634 A.U. after 8 cycles NFock= 8 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 -0.000041681 0.000004816 0.000008289 2 9 0.000030555 -0.000066314 -0.000037321 3 9 0.000029470 -0.000013530 -0.000012087 4 8 -0.000038532 -0.000050476 0.000005893 5 7 0.000116116 0.000083870 -0.000058959 6 7 0.000021245 -0.000093343 0.000037823 7 7 -0.000027791 0.000122483 -0.000061398 8 7 -0.000009190 -0.000031279 -0.000027205 9 7 0.000277659 -0.000043680 -0.000192819 10 6 -0.000164889 -0.000076157 0.000037723 11 6 0.000075198 -0.000015726 -0.000023028 12 6 -0.000013392 -0.000049264 0.000059158 13 6 0.000073269 0.000051000 -0.000003548 14 6 -0.000101340 -0.000025636 -0.000019490 15 6 0.000041697 0.000011946 -0.000011963 16 6 0.000059148 0.000031100 0.000004401 17 6 0.000027957 0.000055854 -0.000023802 18 6 -0.000002124 -0.000031040 0.000013692 19 6 -0.000561330 0.000065862 0.000452654 20 6 0.000002152 0.000009262 -0.000033793 21 6 -0.000006323 -0.000026440 -0.000013269 22 6 0.000026135 -0.000017611 0.000117800 23 6 0.000276866 -0.000041442 -0.000303464 24 6 -0.000016021 0.000010250 0.000006276 25 6 0.000013402 0.000028870 -0.000026943 26 6 -0.000041267 0.000050261 0.000049999 27 6 -0.000002948 0.000012718 -0.000047596 28 6 0.000007240 -0.000013540 0.000041474 29 6 -0.000043404 0.000018469 0.000010630 30 6 0.000011788 0.000013607 -0.000038191 31 6 -0.000001086 0.000022837 0.000078776 32 1 -0.000013134 -0.000011144 -0.000006866 33 1 -0.000013560 -0.000008244 -0.000004498 34 1 0.000023285 0.000000147 0.000022933 35 1 -0.000008800 0.000021356 -0.000008134 36 1 -0.000008081 0.000021088 -0.000015113 37 1 0.000012062 -0.000032713 0.000012653 38 1 -0.000001692 0.000000197 -0.000010802 39 1 -0.000015405 0.000004085 -0.000009492 40 1 -0.000010038 -0.000006616 0.000012231 41 1 0.000003742 -0.000016649 -0.000014866 42 1 -0.000003765 0.000002959 -0.000005809 43 1 0.000007088 -0.000001101 0.000001357 44 1 0.000052492 -0.000015904 0.000024627 45 1 -0.000011655 0.000030097 0.000012667 46 1 -0.000016924 -0.000010096 -0.000004550 47 1 -0.000007903 0.000014205 -0.000004272 48 1 -0.000006289 0.000010605 0.000008221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561330 RMS 0.000083820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711627 RMS 0.000054522 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= 1.75D-07 DEPred=-3.25D-06 R=-5.38D-02 Trust test=-5.38D-02 RLast= 2.74D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00380 0.00406 0.00744 0.00946 Eigenvalues --- 0.01081 0.01232 0.01357 0.01674 0.01735 Eigenvalues --- 0.01742 0.01844 0.01875 0.01926 0.02113 Eigenvalues --- 0.02122 0.02145 0.02184 0.02192 0.02225 Eigenvalues --- 0.02227 0.02229 0.02251 0.02255 0.02262 Eigenvalues --- 0.02267 0.02281 0.02296 0.02299 0.02315 Eigenvalues --- 0.02317 0.02324 0.02396 0.02497 0.02547 Eigenvalues --- 0.02593 0.03490 0.04552 0.04936 0.04982 Eigenvalues --- 0.05325 0.05462 0.05638 0.05700 0.05920 Eigenvalues --- 0.06790 0.07076 0.08100 0.09683 0.12784 Eigenvalues --- 0.15792 0.15838 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16036 0.16088 0.16146 0.17154 Eigenvalues --- 0.18861 0.19340 0.21118 0.22011 0.22397 Eigenvalues --- 0.22609 0.22990 0.23328 0.23531 0.23782 Eigenvalues --- 0.24010 0.24509 0.24575 0.24768 0.24998 Eigenvalues --- 0.24999 0.25019 0.25220 0.26081 0.26428 Eigenvalues --- 0.27255 0.29256 0.29508 0.30016 0.30902 Eigenvalues --- 0.31122 0.33566 0.34706 0.34892 0.34972 Eigenvalues --- 0.34998 0.35066 0.35134 0.35435 0.35845 Eigenvalues --- 0.35946 0.35951 0.35996 0.36013 0.36038 Eigenvalues --- 0.36219 0.36290 0.36390 0.36479 0.37338 Eigenvalues --- 0.38466 0.39581 0.41334 0.42186 0.42918 Eigenvalues --- 0.43464 0.44192 0.44637 0.46104 0.46720 Eigenvalues --- 0.47268 0.47346 0.47477 0.47876 0.47986 Eigenvalues --- 0.48457 0.48873 0.48976 0.50053 0.52988 Eigenvalues --- 0.53126 0.53593 0.54488 0.56605 0.60225 Eigenvalues --- 0.64308 0.66771 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.37708581D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85286 1.62735 -0.61448 -0.30875 -0.53683 RFO-DIIS coefs: -0.02084 0.01587 0.06531 -0.08049 Iteration 1 RMS(Cart)= 0.00415092 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27274 0.00001 -0.00005 -0.00002 -0.00008 3.27267 R2 3.23609 -0.00002 -0.00008 0.00003 -0.00006 3.23604 R3 2.56343 -0.00007 0.00008 -0.00012 -0.00004 2.56338 R4 2.53815 0.00003 -0.00012 0.00007 -0.00005 2.53810 R5 2.65341 0.00002 -0.00012 -0.00001 -0.00013 2.65328 R6 1.83666 0.00002 -0.00005 0.00007 0.00002 1.83667 R7 2.54842 -0.00009 0.00060 -0.00071 -0.00011 2.54831 R8 2.53830 0.00001 -0.00025 0.00034 0.00009 2.53840 R9 2.72416 -0.00000 -0.00006 -0.00004 -0.00010 2.72406 R10 2.49223 -0.00003 0.00012 -0.00013 -0.00001 2.49222 R11 2.56248 0.00006 -0.00015 0.00017 0.00002 2.56250 R12 2.49031 -0.00007 0.00059 -0.00072 -0.00013 2.49018 R13 2.45895 0.00002 -0.00005 0.00010 0.00005 2.45900 R14 2.60058 0.00002 -0.00000 0.00003 0.00003 2.60061 R15 2.19052 0.00008 -0.00002 0.00006 0.00004 2.19056 R16 2.03588 -0.00002 0.00022 -0.00024 -0.00003 2.03585 R17 2.03574 0.00001 0.00002 -0.00005 -0.00002 2.03572 R18 2.92471 -0.00001 -0.00033 0.00042 0.00009 2.92480 R19 2.05323 -0.00005 -0.00001 -0.00009 -0.00009 2.05313 R20 2.05494 -0.00000 0.00008 -0.00006 0.00002 2.05496 R21 2.94880 0.00001 -0.00009 0.00032 0.00024 2.94904 R22 2.86662 -0.00002 0.00053 -0.00045 0.00009 2.86671 R23 2.88958 -0.00001 -0.00004 0.00001 -0.00003 2.88955 R24 2.83372 -0.00003 0.00003 -0.00001 0.00003 2.83374 R25 2.05940 0.00002 0.00004 -0.00011 -0.00007 2.05933 R26 2.05658 -0.00001 0.00002 -0.00001 0.00000 2.05658 R27 2.05685 -0.00000 -0.00009 0.00003 -0.00006 2.05679 R28 2.05700 -0.00001 0.00006 -0.00003 0.00003 2.05703 R29 2.58371 0.00002 0.00005 0.00000 0.00005 2.58376 R30 2.03360 -0.00001 0.00005 -0.00006 -0.00001 2.03359 R31 2.77038 0.00004 -0.00013 0.00020 0.00007 2.77045 R32 2.69735 -0.00003 -0.00007 -0.00004 -0.00011 2.69724 R33 2.64287 0.00004 0.00011 0.00002 0.00013 2.64300 R34 2.64185 0.00001 0.00016 -0.00003 0.00013 2.64198 R35 2.60999 0.00001 -0.00020 0.00013 -0.00008 2.60991 R36 2.04235 -0.00002 -0.00000 -0.00005 -0.00005 2.04230 R37 2.64283 -0.00002 0.00020 -0.00009 0.00011 2.64294 R38 2.04128 -0.00001 0.00005 -0.00005 0.00001 2.04128 R39 2.64059 0.00002 0.00008 -0.00004 0.00004 2.64063 R40 2.61227 0.00003 -0.00017 0.00013 -0.00004 2.61223 R41 2.04146 -0.00001 0.00008 -0.00006 0.00002 2.04148 R42 2.04045 -0.00001 0.00000 -0.00005 -0.00004 2.04040 R43 2.62855 0.00004 0.00009 -0.00005 0.00003 2.62858 R44 2.62660 -0.00005 0.00004 0.00001 0.00005 2.62664 R45 2.61259 -0.00002 0.00017 -0.00013 0.00004 2.61263 R46 2.03731 0.00001 -0.00011 0.00012 0.00002 2.03732 R47 2.61194 0.00003 -0.00002 0.00005 0.00003 2.61197 R48 2.62283 -0.00002 0.00001 -0.00003 -0.00002 2.62282 R49 2.04017 0.00001 0.00002 0.00000 0.00002 2.04019 R50 2.60832 0.00003 -0.00003 0.00005 0.00001 2.60833 R51 2.04065 -0.00001 0.00001 -0.00002 -0.00001 2.04064 A1 1.56194 -0.00002 0.00018 -0.00016 0.00002 1.56196 A2 1.85658 0.00004 -0.00019 0.00016 -0.00004 1.85654 A3 1.91559 0.00009 -0.00120 0.00132 0.00012 1.91571 A4 2.12643 -0.00001 0.00130 -0.00122 0.00007 2.12650 A5 2.23857 -0.00007 -0.00007 -0.00008 -0.00016 2.23841 A6 1.78444 -0.00012 0.00225 -0.00247 -0.00022 1.78422 A7 1.78532 -0.00011 0.00175 -0.00191 -0.00016 1.78516 A8 1.95844 -0.00001 -0.00015 0.00015 -0.00000 1.95844 A9 2.01192 0.00013 -0.00250 0.00274 0.00024 2.01216 A10 2.12109 -0.00007 0.00129 -0.00146 -0.00017 2.12092 A11 2.15015 -0.00006 0.00121 -0.00128 -0.00007 2.15007 A12 1.92748 0.00002 -0.00030 0.00032 0.00002 1.92749 A13 2.13863 -0.00002 -0.00015 0.00027 0.00012 2.13875 A14 2.21701 0.00000 0.00046 -0.00061 -0.00015 2.21686 A15 1.97221 -0.00008 -0.00031 0.00018 -0.00013 1.97208 A16 1.87963 -0.00001 0.00017 -0.00041 -0.00023 1.87940 A17 1.88410 0.00004 0.00069 -0.00031 0.00038 1.88448 A18 1.93153 0.00002 -0.00057 0.00049 -0.00009 1.93144 A19 1.89542 0.00006 0.00010 0.00011 0.00021 1.89564 A20 1.89928 -0.00003 -0.00005 -0.00009 -0.00014 1.89914 A21 1.91446 0.00001 -0.00021 0.00036 0.00015 1.91461 A22 1.92821 0.00000 -0.00021 0.00009 -0.00012 1.92809 A23 1.86630 0.00003 0.00126 -0.00143 -0.00017 1.86612 A24 1.90103 0.00002 -0.00063 0.00070 0.00007 1.90110 A25 1.93965 -0.00003 -0.00051 0.00040 -0.00010 1.93955 A26 1.91425 -0.00004 0.00032 -0.00014 0.00018 1.91443 A27 1.94128 -0.00001 -0.00014 -0.00009 -0.00023 1.94105 A28 1.91744 -0.00001 -0.00051 0.00026 -0.00026 1.91718 A29 1.87939 -0.00001 0.00023 0.00002 0.00025 1.87963 A30 1.91576 0.00002 0.00004 0.00020 0.00024 1.91600 A31 1.91214 -0.00000 0.00010 -0.00014 -0.00004 1.91210 A32 1.89699 0.00000 0.00030 -0.00026 0.00005 1.89704 A33 1.91730 0.00003 -0.00022 0.00027 0.00005 1.91735 A34 1.92726 -0.00001 -0.00009 -0.00000 -0.00009 1.92717 A35 1.92861 -0.00002 0.00026 -0.00024 0.00001 1.92863 A36 1.89898 -0.00000 0.00000 0.00000 0.00001 1.89898 A37 1.89648 0.00000 -0.00005 0.00006 0.00001 1.89649 A38 1.89458 0.00000 0.00010 -0.00009 0.00001 1.89459 A39 1.98555 0.00002 -0.00002 0.00002 0.00001 1.98555 A40 2.15001 -0.00006 0.00066 -0.00043 0.00024 2.15025 A41 2.14760 0.00003 -0.00064 0.00040 -0.00024 2.14736 A42 1.92900 0.00004 -0.00028 0.00031 0.00002 1.92902 A43 2.10702 -0.00004 -0.00009 -0.00019 -0.00027 2.10675 A44 2.24699 -0.00000 0.00037 -0.00011 0.00026 2.24725 A45 1.98979 -0.00003 0.00028 -0.00033 -0.00005 1.98975 A46 2.08535 0.00003 -0.00035 0.00024 -0.00011 2.08524 A47 2.20800 0.00001 0.00007 0.00009 0.00016 2.20816 A48 2.11556 0.00001 0.00003 0.00007 0.00009 2.11565 A49 2.09159 0.00002 -0.00012 0.00011 -0.00001 2.09158 A50 2.07604 -0.00003 0.00009 -0.00017 -0.00008 2.07595 A51 2.10812 0.00004 -0.00006 0.00011 0.00005 2.10817 A52 2.09758 0.00001 0.00030 -0.00006 0.00024 2.09781 A53 2.07738 -0.00004 -0.00023 -0.00006 -0.00028 2.07710 A54 2.09020 -0.00002 -0.00001 -0.00002 -0.00003 2.09017 A55 2.10062 0.00001 -0.00010 0.00003 -0.00007 2.10055 A56 2.09234 0.00001 0.00011 -0.00002 0.00010 2.09243 A57 2.09384 -0.00016 -0.00010 -0.00004 -0.00015 2.09369 A58 2.09538 0.00015 0.00005 0.00007 0.00011 2.09550 A59 2.09396 0.00001 0.00006 -0.00002 0.00004 2.09399 A60 2.09032 0.00001 -0.00003 0.00000 -0.00003 2.09029 A61 2.09234 0.00001 0.00012 -0.00001 0.00011 2.09245 A62 2.10052 -0.00002 -0.00009 0.00001 -0.00008 2.10045 A63 2.10772 -0.00000 -0.00004 0.00010 0.00006 2.10778 A64 2.08150 -0.00000 0.00018 -0.00010 0.00008 2.08158 A65 2.09394 0.00000 -0.00014 0.00001 -0.00013 2.09381 A66 2.10280 0.00005 0.00042 -0.00062 -0.00020 2.10260 A67 2.13534 -0.00005 -0.00030 0.00056 0.00026 2.13560 A68 2.04503 -0.00001 -0.00012 0.00006 -0.00006 2.04497 A69 2.08947 0.00001 0.00006 0.00003 0.00009 2.08956 A70 2.08988 0.00001 -0.00014 0.00004 -0.00010 2.08978 A71 2.10383 -0.00002 0.00009 -0.00008 0.00001 2.10384 A72 2.06909 -0.00001 0.00010 -0.00005 0.00004 2.06913 A73 2.07441 0.00001 -0.00004 0.00009 0.00005 2.07446 A74 2.13969 -0.00001 -0.00006 -0.00004 -0.00010 2.13959 A75 2.06305 0.00000 0.00003 0.00002 0.00005 2.06310 A76 2.09896 0.00000 -0.00005 0.00001 -0.00004 2.09892 A77 2.12116 -0.00000 0.00002 -0.00004 -0.00001 2.12115 A78 2.07769 -0.00000 -0.00000 0.00002 0.00001 2.07770 A79 2.12216 -0.00000 -0.00001 -0.00001 -0.00003 2.12213 A80 2.08333 0.00000 0.00002 -0.00000 0.00002 2.08335 A81 2.07442 -0.00003 -0.00013 0.00023 0.00010 2.07452 A82 2.05713 0.00002 0.00005 -0.00014 -0.00010 2.05704 A83 2.15143 0.00001 0.00010 -0.00009 0.00000 2.15143 A84 3.13270 0.00071 0.00448 0.00274 0.00722 3.13992 A85 3.14395 -0.00012 -0.00140 0.00100 -0.00040 3.14355 D1 0.00023 0.00001 0.00079 -0.00079 -0.00000 0.00023 D2 3.13333 -0.00000 0.00163 -0.00074 0.00089 3.13422 D3 0.00581 -0.00001 -0.00086 0.00075 -0.00011 0.00570 D4 -3.11754 -0.00001 -0.00058 0.00010 -0.00047 -3.11801 D5 1.22958 0.00000 0.00147 -0.00034 0.00113 1.23071 D6 -0.86630 -0.00003 0.00252 -0.00149 0.00103 -0.86526 D7 -2.94853 -0.00001 0.00149 -0.00051 0.00099 -2.94754 D8 0.00613 0.00002 -0.00022 0.00028 0.00007 0.00620 D9 3.07634 0.00001 0.00005 0.00053 0.00059 3.07692 D10 -0.00798 -0.00002 0.00022 -0.00022 0.00000 -0.00798 D11 -3.13790 -0.00001 -0.00045 0.00103 0.00058 -3.13733 D12 -3.07232 -0.00001 -0.00013 -0.00044 -0.00057 -3.07289 D13 0.08094 -0.00000 -0.00081 0.00081 0.00000 0.08094 D14 -1.36127 -0.00004 0.00202 0.00001 0.00203 -1.35924 D15 2.78317 -0.00000 0.00283 -0.00043 0.00239 2.78556 D16 0.73514 0.00001 0.00242 0.00005 0.00248 0.73762 D17 1.69473 -0.00004 0.00231 0.00036 0.00267 1.69739 D18 -0.44402 -0.00000 0.00312 -0.00008 0.00303 -0.44099 D19 -2.49205 0.00001 0.00271 0.00040 0.00311 -2.48893 D20 -0.00254 -0.00001 0.00016 -0.00027 -0.00012 -0.00266 D21 3.13062 0.00000 -0.00030 0.00038 0.00007 3.13069 D22 -0.00202 0.00000 -0.00004 0.00015 0.00012 -0.00190 D23 -3.13502 -0.00001 0.00043 -0.00051 -0.00007 -3.13510 D24 0.00589 0.00001 -0.00010 0.00004 -0.00007 0.00582 D25 3.13516 -0.00000 0.00060 -0.00128 -0.00067 3.13448 D26 -0.00623 -0.00000 -0.00048 0.00059 0.00012 -0.00612 D27 -3.13934 0.00001 -0.00133 0.00055 -0.00078 -3.14012 D28 0.01097 -0.00001 -0.00021 0.00000 -0.00021 0.01076 D29 -3.13995 -0.00000 0.00008 0.00010 0.00018 -3.13976 D30 1.23907 0.00005 0.00385 -0.00051 0.00334 1.24241 D31 -2.93176 0.00008 0.00306 0.00026 0.00332 -2.92843 D32 -0.82094 0.00003 0.00273 0.00079 0.00352 -0.81742 D33 -2.93460 -0.00000 0.00344 -0.00056 0.00288 -2.93171 D34 -0.82224 0.00003 0.00266 0.00021 0.00287 -0.81937 D35 1.28857 -0.00003 0.00232 0.00074 0.00306 1.29164 D36 -0.85084 0.00001 0.00310 -0.00031 0.00279 -0.84805 D37 1.26151 0.00004 0.00232 0.00046 0.00278 1.26429 D38 -2.91086 -0.00001 0.00199 0.00099 0.00298 -2.90788 D39 -0.97739 -0.00001 0.00040 0.00044 0.00084 -0.97655 D40 1.14733 0.00001 0.00001 0.00081 0.00082 1.14815 D41 -3.07265 0.00000 0.00022 0.00065 0.00087 -3.07178 D42 -3.08131 -0.00004 0.00119 -0.00051 0.00069 -3.08062 D43 -0.95659 -0.00002 0.00080 -0.00014 0.00067 -0.95592 D44 1.10662 -0.00003 0.00101 -0.00029 0.00072 1.10734 D45 1.07557 0.00000 0.00202 -0.00135 0.00066 1.07624 D46 -3.08289 0.00002 0.00163 -0.00098 0.00064 -3.08225 D47 -1.01968 0.00002 0.00184 -0.00114 0.00070 -1.01899 D48 0.08329 -0.00001 -0.00062 -0.00008 -0.00070 0.08260 D49 -3.06434 -0.00002 -0.00068 -0.00013 -0.00081 -3.06515 D50 2.17224 -0.00000 -0.00039 -0.00030 -0.00068 2.17155 D51 -0.97540 -0.00001 -0.00044 -0.00035 -0.00079 -0.97619 D52 -2.00793 -0.00002 -0.00129 0.00074 -0.00055 -2.00848 D53 1.12762 -0.00002 -0.00134 0.00068 -0.00066 1.12696 D54 1.01705 0.00001 -0.00077 0.00118 0.00041 1.01747 D55 3.11160 0.00001 -0.00097 0.00136 0.00039 3.11199 D56 -1.07525 0.00000 -0.00073 0.00109 0.00035 -1.07489 D57 -1.10865 0.00001 -0.00006 0.00078 0.00072 -1.10792 D58 0.98590 0.00001 -0.00025 0.00096 0.00070 0.98660 D59 3.08224 0.00000 -0.00002 0.00069 0.00067 3.08290 D60 3.09280 -0.00000 -0.00051 0.00106 0.00055 3.09334 D61 -1.09585 -0.00000 -0.00071 0.00123 0.00053 -1.09532 D62 1.00049 -0.00001 -0.00047 0.00096 0.00049 1.00098 D63 2.30021 -0.00001 -0.00308 0.00034 -0.00274 2.29748 D64 -0.85065 -0.00002 -0.00215 0.00040 -0.00176 -0.85241 D65 -1.84308 -0.00001 -0.00357 0.00053 -0.00303 -1.84611 D66 1.28924 -0.00002 -0.00264 0.00058 -0.00206 1.28718 D67 0.24793 0.00000 -0.00324 0.00033 -0.00291 0.24502 D68 -2.90294 -0.00001 -0.00231 0.00038 -0.00194 -2.90487 D69 -0.01060 0.00001 0.00080 -0.00059 0.00020 -0.01040 D70 3.14109 0.00001 0.00048 -0.00070 -0.00022 3.14087 D71 3.11089 0.00001 0.00047 0.00012 0.00059 3.11148 D72 -0.02060 0.00000 0.00016 0.00001 0.00017 -0.02043 D73 2.92096 0.00004 0.00527 0.00108 0.00635 2.92731 D74 -0.21991 0.00004 0.00527 0.00120 0.00647 -0.21344 D75 -0.23123 0.00005 0.00561 0.00119 0.00679 -0.22443 D76 2.91109 0.00005 0.00560 0.00131 0.00691 2.91800 D77 3.13525 0.00000 0.00033 0.00022 0.00055 3.13580 D78 -0.02218 0.00001 0.00074 0.00026 0.00100 -0.02118 D79 -0.00706 0.00000 0.00034 0.00009 0.00043 -0.00663 D80 3.11869 0.00001 0.00075 0.00013 0.00088 3.11958 D81 -3.13834 -0.00000 -0.00037 -0.00014 -0.00051 -3.13885 D82 -0.00371 -0.00000 -0.00025 -0.00016 -0.00041 -0.00412 D83 0.00396 -0.00000 -0.00038 -0.00001 -0.00039 0.00357 D84 3.13859 -0.00000 -0.00026 -0.00004 -0.00030 3.13829 D85 0.00536 -0.00000 -0.00010 -0.00007 -0.00016 0.00520 D86 3.13866 0.00000 0.00011 -0.00007 0.00004 3.13870 D87 -3.12057 -0.00001 -0.00051 -0.00011 -0.00061 -3.12118 D88 0.01273 -0.00001 -0.00030 -0.00011 -0.00041 0.01232 D89 3.13847 0.00001 0.00010 -0.00016 -0.00006 3.13841 D90 -0.00052 0.00000 -0.00011 -0.00004 -0.00015 -0.00067 D91 0.00513 0.00000 -0.00010 -0.00016 -0.00026 0.00486 D92 -3.13386 -0.00000 -0.00032 -0.00003 -0.00035 -3.13421 D93 -3.14152 -0.00000 -0.00014 0.00024 0.00010 -3.14142 D94 0.00270 -0.00000 -0.00010 0.00013 0.00003 0.00273 D95 -0.00254 -0.00000 0.00008 0.00011 0.00019 -0.00235 D96 -3.14151 0.00000 0.00011 0.00001 0.00012 -3.14139 D97 0.00078 0.00000 0.00017 -0.00009 0.00008 0.00086 D98 -3.13381 0.00000 0.00005 -0.00007 -0.00001 -3.13382 D99 3.13973 -0.00000 0.00014 0.00002 0.00016 3.13989 D100 0.00515 0.00000 0.00002 0.00004 0.00006 0.00521 D101 3.13355 0.00000 0.00014 -0.00010 0.00004 3.13359 D102 -0.01123 0.00000 -0.00007 0.00019 0.00012 -0.01111 D103 -0.00230 0.00001 0.00019 -0.00005 0.00014 -0.00216 D104 3.13610 0.00001 -0.00002 0.00024 0.00022 3.13632 D105 0.02981 -0.00003 -0.00086 0.00064 -0.00022 0.02958 D106 -3.13398 0.00000 -0.00036 0.00025 -0.00011 -3.13409 D107 -3.11764 -0.00003 -0.00092 0.00058 -0.00033 -3.11797 D108 0.00176 -0.00000 -0.00041 0.00019 -0.00022 0.00154 D109 -3.14115 -0.00000 -0.00014 0.00013 -0.00001 -3.14116 D110 -0.00081 -0.00001 0.00029 -0.00026 0.00003 -0.00078 D111 0.00366 -0.00000 0.00007 -0.00017 -0.00009 0.00357 D112 -3.13918 -0.00001 0.00050 -0.00055 -0.00005 -3.13923 D113 -3.13835 -0.00000 -0.00013 0.00003 -0.00009 -3.13845 D114 -0.00203 0.00000 0.00022 -0.00018 0.00005 -0.00199 D115 0.00449 0.00000 -0.00055 0.00042 -0.00013 0.00436 D116 3.14081 0.00001 -0.00020 0.00021 0.00001 3.14082 D117 -0.00493 0.00000 0.00033 -0.00027 0.00006 -0.00487 D118 3.13319 0.00001 0.00049 -0.00030 0.00018 3.13337 D119 -3.14118 -0.00000 -0.00003 -0.00005 -0.00008 -3.14126 D120 -0.00306 0.00000 0.00013 -0.00009 0.00004 -0.00302 D121 3.12152 0.00003 0.00065 -0.00042 0.00023 3.12176 D122 0.00192 -0.00000 0.00015 -0.00003 0.00012 0.00204 D123 -0.01668 0.00002 0.00049 -0.00038 0.00011 -0.01657 D124 -3.13629 -0.00001 -0.00001 0.00000 -0.00000 -3.13629 Item Value Threshold Converged? Maximum Force 0.000712 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.023211 0.000006 NO RMS Displacement 0.004150 0.000004 NO Predicted change in Energy=-4.716339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902481 8.097683 6.702099 2 9 0 -1.708265 11.025866 3.030520 3 9 0 2.320849 9.184417 -0.075948 4 8 0 1.179274 8.319568 4.485379 5 7 0 1.077310 11.284940 4.985757 6 7 0 2.358511 11.071791 5.348472 7 7 0 2.163832 13.020315 4.220958 8 7 0 -0.478771 7.324717 6.510308 9 7 0 3.572031 4.010604 12.030593 10 6 0 2.965997 12.139504 4.868633 11 6 0 0.982600 12.443455 4.312539 12 6 0 0.043438 10.312924 5.239214 13 6 0 0.063029 9.134078 4.236506 14 6 0 -1.256035 8.314887 4.392576 15 6 0 -1.254121 7.084726 3.484395 16 6 0 -1.426043 7.890913 5.820861 17 6 0 -2.170186 7.372133 8.069492 18 6 0 -0.876084 7.027487 7.793929 19 6 0 2.819047 4.523315 11.313746 20 6 0 0.070407 6.386483 8.711859 21 6 0 -0.196029 6.297151 10.081954 22 6 0 0.698795 5.685312 10.937757 23 6 0 1.889424 5.153095 10.432600 24 6 0 2.169204 5.241030 9.066364 25 6 0 1.264607 5.852455 8.218595 26 6 0 0.189413 9.632284 2.809238 27 6 0 1.220914 9.179962 1.992997 28 6 0 1.315914 9.637001 0.691646 29 6 0 0.417804 10.538282 0.151690 30 6 0 -0.613195 11.000052 0.958023 31 6 0 -0.705387 10.540991 2.256450 32 1 0 4.024859 12.290644 4.997485 33 1 0 0.047329 12.816239 3.929418 34 1 0 1.004436 7.864651 5.326285 35 1 0 -2.085374 8.967540 4.120918 36 1 0 -2.727083 7.226679 8.978758 37 1 0 -1.103411 6.721130 10.488025 38 1 0 0.487120 5.622612 11.995158 39 1 0 3.089225 4.829274 8.677670 40 1 0 1.474174 5.915820 7.161289 41 1 0 1.941397 8.478133 2.381136 42 1 0 0.528125 10.870735 -0.869530 43 1 0 -1.340756 11.710446 0.594578 44 1 0 -0.911423 10.830076 5.204350 45 1 0 0.192199 9.918451 6.241600 46 1 0 -0.399256 6.453406 3.718974 47 1 0 -2.165875 6.507264 3.625344 48 1 0 -1.190844 7.382492 2.439295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845710 0.000000 3 F 8.625896 5.410622 0.000000 4 O 4.650140 4.216461 4.780885 0.000000 5 N 5.379885 3.413136 5.619559 3.009021 0.000000 6 N 6.193195 4.681205 5.743512 3.116130 1.348507 7 N 7.487048 4.515319 5.762132 4.810020 2.185629 8 N 2.551202 5.226767 7.394264 2.799854 4.519846 9 N 9.328256 12.573652 13.225057 9.012364 10.429252 10 C 7.357782 5.144665 5.796347 4.234522 2.076328 11 C 6.299967 3.300589 5.627704 4.132191 1.343261 12 C 3.965572 2.907762 5.891611 2.414925 1.441508 13 C 3.993434 2.858451 4.868012 1.404054 2.493260 14 C 2.844619 3.067428 5.789464 2.437080 3.823293 15 C 3.754569 3.993098 5.464902 2.906581 5.033036 16 C 1.731820 4.206374 7.105260 2.958874 4.299255 17 C 1.712437 6.241344 9.476390 4.996237 5.946908 18 C 2.538443 6.274521 8.763999 4.103714 5.461453 19 C 8.171858 11.462615 12.316623 7.982919 9.423198 20 C 3.975600 7.547527 9.493076 4.778027 6.236390 21 C 4.689372 8.623823 10.856056 6.107641 7.243662 22 C 6.060488 9.840724 11.669469 6.985939 8.180795 23 C 6.749043 10.110568 11.263537 6.774976 8.241792 24 C 6.282691 9.215775 9.957669 5.607387 7.373766 25 C 4.970455 7.906849 9.000948 4.475582 6.324414 26 C 5.202805 2.364786 3.614955 2.347871 2.873477 27 C 6.352114 3.614402 2.343163 2.637040 3.661716 28 C 7.502660 4.067547 1.343103 4.018297 4.605652 29 C 7.738778 3.611865 2.346561 4.927818 4.935651 30 C 6.830738 2.344160 3.601978 4.779140 4.377397 31 C 5.528180 1.356485 4.054439 3.668078 3.343739 32 H 8.274942 6.191714 6.188055 4.912134 3.114422 33 H 6.217227 2.663750 5.865320 4.670165 2.126403 34 H 4.148634 4.756318 5.714792 0.971927 3.437971 35 H 2.843732 2.359637 6.088968 3.348227 4.015079 36 H 2.443887 7.131153 10.549979 6.053469 6.847403 37 H 4.411891 8.631974 11.375011 6.617962 7.473878 38 H 6.755135 10.694840 12.718515 8.009335 9.030060 39 H 7.105344 9.659398 9.807319 5.779738 7.704132 40 H 4.911872 7.300941 7.986125 3.609081 5.806710 41 H 6.502201 4.498074 2.584586 2.243616 3.925412 42 H 8.762901 4.498432 2.585981 5.967201 5.895554 43 H 7.265869 2.556858 4.498642 5.743425 5.030960 44 H 3.697775 2.323538 6.406038 3.345234 2.051766 45 H 3.619985 3.892193 6.706816 2.571976 2.056175 46 H 4.227152 4.805712 5.409143 2.561580 5.208522 47 H 3.540966 4.580501 6.402922 3.900529 5.932551 48 H 4.648946 3.727123 4.680317 3.268337 5.182479 6 7 8 9 10 6 N 0.000000 7 N 2.259631 0.000000 8 N 4.841549 6.683136 0.000000 9 N 9.797129 12.006178 7.606962 0.000000 10 C 1.318824 1.356016 6.143590 10.850805 0.000000 11 C 2.201761 1.317749 5.759104 11.721198 2.082184 12 C 2.438726 3.586486 3.289037 9.914284 3.466277 13 C 3.203192 4.417743 2.955929 9.965485 4.226038 14 C 4.645341 5.819449 2.463608 10.008814 5.716631 15 C 5.694083 6.888842 3.132876 10.284914 6.728766 16 C 4.966285 6.462017 1.301246 8.865568 6.184439 17 C 6.449847 8.093015 2.300911 7.743594 7.704136 18 C 5.727063 7.610597 1.376184 6.843729 7.032187 19 C 8.870125 11.087648 6.465019 1.159192 9.978347 20 C 6.204829 8.279996 2.455342 5.377747 7.500139 21 C 7.192268 9.226112 3.727262 4.819104 8.444537 22 C 7.937816 10.053058 4.865862 3.500631 9.145002 23 C 7.816608 10.027608 5.070370 2.586510 8.995924 24 C 6.917827 9.164893 4.229296 3.502645 8.114479 25 C 6.056047 8.256386 2.850467 4.821613 7.324204 26 C 3.636603 4.167738 4.412399 11.317190 4.270443 27 C 4.016510 4.538856 5.170780 11.532708 4.480344 28 C 4.983138 4.962039 6.513401 12.857610 5.141256 29 C 5.572928 5.076224 7.180730 13.916468 5.595244 30 C 5.302096 4.737097 6.659882 13.746647 5.422346 31 C 4.385182 4.270686 5.337705 12.509042 4.780984 32 H 2.094161 2.144489 6.872536 10.873303 1.077327 33 H 3.224651 2.146212 6.090533 12.473642 3.139860 34 H 3.481344 5.398779 1.973156 8.148249 4.725625 35 H 5.067828 5.872882 3.315001 10.915145 6.011388 36 H 7.336697 8.951196 3.340323 7.702965 8.569722 37 H 7.571537 9.467351 4.071452 5.620162 8.803206 38 H 8.796255 10.861655 5.823546 3.480876 9.970059 39 H 7.112420 9.370794 4.863670 3.485027 8.243992 40 H 5.536460 7.719781 2.494546 5.633912 6.798239 41 H 3.963095 4.905694 4.923174 10.757779 4.543466 42 H 6.484927 5.762751 8.249248 14.924474 6.362350 43 H 6.057390 5.210425 7.414412 14.635760 6.082743 44 H 3.282022 3.901461 3.765669 10.639744 4.106300 45 H 2.611663 4.194269 2.692556 8.935231 3.809472 46 H 5.620500 7.067227 2.925244 9.530026 6.706591 47 H 6.653883 7.843530 3.440577 10.478792 7.720364 48 H 5.888307 6.798030 4.133223 11.227092 6.768321 11 12 13 14 15 11 C 0.000000 12 C 2.505976 0.000000 13 C 3.435603 1.547736 0.000000 14 C 4.697123 2.529343 1.560564 0.000000 15 C 5.865554 3.896705 2.549588 1.529083 0.000000 16 C 5.366772 2.892028 2.504592 1.499552 2.477614 17 C 7.055003 4.643152 4.773205 3.904378 4.684538 18 C 6.701304 4.262180 4.239684 3.656632 4.326461 19 C 10.729308 8.838751 8.884937 8.881717 9.189682 20 C 7.541420 5.241844 5.251488 4.912677 5.437674 21 C 8.511895 6.295705 6.502656 6.128939 6.728121 22 C 9.468186 7.370052 7.563396 7.319523 7.831018 23 C 9.561737 7.550017 7.587854 7.508177 7.867059 24 C 8.711016 6.700005 6.551285 6.559356 6.802702 25 C 7.666686 5.501250 5.298101 5.201502 5.502284 26 C 3.285079 2.527720 1.516996 2.516310 3.004943 27 C 4.010917 3.634279 2.525101 3.555504 3.569325 28 C 4.593272 4.770372 3.793242 4.696785 4.573689 29 C 4.611003 5.106256 4.333979 5.072508 5.082254 30 C 3.985317 4.385420 3.832438 4.406757 4.703522 31 C 3.270501 3.083770 2.547644 3.133973 3.708737 32 H 3.122153 4.452137 5.122411 6.637800 7.566945 33 H 1.077257 2.825272 3.694977 4.709080 5.894239 34 H 4.689734 2.631566 1.919717 2.486816 3.016939 35 H 4.640169 2.755446 2.157946 1.089751 2.154329 36 H 7.921496 5.584342 5.823388 4.937736 5.690148 37 H 8.673700 6.462682 6.801794 6.302210 7.014681 38 H 10.285526 8.236423 8.526837 8.251436 8.809245 39 H 9.025962 7.153336 6.885721 7.028002 7.135953 40 H 7.139120 5.007585 4.571966 4.568953 4.725408 41 H 4.513688 3.890671 2.720464 3.781020 3.656514 42 H 5.434504 6.153278 5.413306 6.115991 6.038785 43 H 4.445056 5.043977 4.676742 5.095271 5.454891 44 H 2.643036 1.086472 2.182359 2.665316 4.135618 45 H 3.274394 1.087436 2.156926 2.843885 4.209990 46 H 6.175964 4.171689 2.769035 2.157064 1.088295 47 H 6.754517 4.687077 3.498812 2.164246 1.088405 48 H 5.817753 4.236795 2.805390 2.165391 1.088532 16 17 18 19 20 16 C 0.000000 17 C 2.424711 0.000000 18 C 2.222825 1.367267 0.000000 19 C 7.715782 6.597984 5.684539 0.000000 20 C 3.586160 2.530691 1.466058 4.218558 0.000000 21 C 4.712740 3.017099 2.496182 3.708705 1.398616 22 C 5.963408 4.393559 3.763686 2.446850 2.416843 23 C 6.305244 5.195078 4.257225 1.427320 2.791239 24 C 5.520957 4.936159 3.752906 2.447067 2.417165 25 C 4.140535 3.758917 2.478628 3.709833 1.398074 26 C 3.835616 6.192437 5.724281 10.263684 6.737235 27 C 4.829138 7.189688 6.533097 10.541098 7.366838 28 C 6.072562 8.468480 7.877616 11.884368 8.743053 29 C 6.522871 8.911442 8.509033 12.904933 9.520222 30 C 5.828779 8.133819 7.910751 12.687372 9.048442 31 C 4.499699 6.780764 6.560299 11.431040 7.715835 32 H 7.053220 8.485727 7.716227 10.083676 8.018315 33 H 5.477885 7.189985 7.021166 11.444793 8.013366 34 H 2.480428 4.224451 3.213481 7.092745 3.810447 35 H 2.117463 4.259549 4.326337 9.774521 5.690869 36 H 3.479399 1.076129 2.206738 6.596962 2.933106 37 H 4.822333 2.722336 2.720972 4.571420 2.155134 38 H 6.850352 5.053014 4.634903 2.666582 3.396646 39 H 6.158135 5.873450 4.619179 2.667490 3.396959 40 H 3.756195 4.028281 2.675771 4.581556 2.143911 41 H 4.849350 7.105333 6.272232 9.808281 6.924858 42 H 7.580201 9.971320 9.581120 13.927321 10.588722 43 H 6.473805 8.682353 8.600969 13.559475 9.809496 44 H 3.046901 4.663786 4.600744 9.540250 5.745619 45 H 2.628048 3.925021 3.450887 7.857129 4.311822 46 H 2.745660 4.786153 4.142727 8.471321 5.015373 47 H 2.698543 4.527523 4.394461 9.375341 5.557714 48 H 3.427652 5.714748 5.375612 10.149384 6.475172 21 22 23 24 25 21 C 0.000000 22 C 1.381107 0.000000 23 C 2.404357 1.398583 0.000000 24 C 2.782292 2.421075 1.397359 0.000000 25 C 2.409008 2.782431 2.404437 1.382335 0.000000 26 C 8.010249 9.050463 9.003823 7.896475 6.686127 27 C 8.703422 9.617376 9.374938 8.151501 7.059198 28 C 10.080598 10.999067 10.738739 9.496766 8.424986 29 C 10.815458 11.830872 11.698847 10.516639 9.367444 30 C 10.273141 11.382569 11.411293 10.327307 9.096142 31 C 8.916734 10.045618 10.129753 9.095482 7.836480 32 H 8.921305 9.485775 9.221993 8.348430 7.710047 33 H 8.967241 10.019547 10.218045 9.395443 8.268802 34 H 5.149229 6.027566 5.848948 4.714686 3.532998 35 H 6.799599 8.061880 8.377728 7.513039 6.141423 36 H 2.913296 4.236759 5.265504 5.284326 4.289513 37 H 1.080737 2.126764 3.379181 3.862878 3.392995 38 H 2.140572 1.080201 2.151392 3.398948 3.862609 39 H 3.862586 3.399257 2.150386 1.080307 2.141700 40 H 3.386042 3.862131 3.384621 2.137222 1.079736 41 H 8.284194 9.086235 8.711180 7.431218 6.436471 42 H 11.890209 12.896889 12.739022 11.537275 10.407668 43 H 10.982917 12.142626 12.256410 11.222492 9.961406 44 H 6.697031 7.869775 8.210204 7.459414 6.212688 45 H 5.292716 6.342711 6.569145 5.810861 4.646600 46 H 6.368142 7.342105 7.211216 6.054868 4.834891 47 H 6.753684 7.896412 8.038529 7.071136 5.770176 48 H 7.783178 8.869893 8.851620 7.732646 6.463014 26 27 28 29 30 26 C 0.000000 27 C 1.390985 0.000000 28 C 2.398588 1.382543 0.000000 29 C 2.817012 2.424960 1.382195 0.000000 30 C 2.437614 2.783497 2.377042 1.387936 0.000000 31 C 1.389960 2.373277 2.711359 2.385703 1.380271 32 H 5.154217 5.154163 5.737635 6.289941 6.284459 33 H 3.378248 4.283636 4.711691 4.426915 3.544575 34 H 3.181873 3.589947 4.971733 5.853963 5.615085 35 H 2.708698 3.937603 4.876151 4.948526 4.037613 36 H 7.235735 8.258501 9.530567 9.938519 9.112576 37 H 8.313242 9.144061 10.503546 11.123155 10.458031 38 H 10.027325 10.641261 12.023794 12.823275 12.326634 39 H 8.118887 8.191699 9.488702 10.602906 10.553643 40 H 5.865413 6.118007 7.465154 8.462716 8.287764 41 H 2.141211 1.078105 2.142097 3.396466 3.861511 42 H 3.896385 3.395987 2.140089 1.079622 2.158538 43 H 3.400719 3.862781 3.371423 2.159318 1.079859 44 H 2.895360 4.193152 5.171940 5.232721 4.260179 45 H 3.444272 4.433312 5.669563 6.125529 5.452954 46 H 3.358485 3.610825 4.716122 5.484462 5.323591 47 H 3.997395 4.612832 5.524916 5.915301 5.450740 48 H 2.665245 3.040831 3.797489 4.216622 3.951530 31 32 33 34 35 31 C 0.000000 32 H 5.740191 0.000000 33 H 2.922697 4.151838 0.000000 34 H 4.417033 5.368471 5.233117 0.000000 35 H 2.802919 7.010445 4.404268 3.495168 0.000000 36 H 7.762818 9.331827 8.027227 5.260399 5.200095 37 H 9.083424 9.352255 9.027174 5.691592 6.822804 38 H 10.975198 10.292992 10.816554 7.054660 8.933640 39 H 9.394406 8.372050 9.777046 4.979121 8.041499 40 H 7.085206 7.199057 7.752203 2.717689 5.588133 41 H 3.358035 5.071621 4.980344 3.150898 4.413757 42 H 3.376689 6.976041 5.200582 6.903009 5.946184 43 H 2.129116 6.965059 3.777661 6.532926 4.529135 44 H 2.969198 5.151983 2.547449 3.532581 2.453778 45 H 4.132148 4.675939 3.710033 2.390737 3.254053 46 H 4.352132 7.435102 6.381957 2.558401 3.053756 47 H 4.503094 8.582275 6.692825 3.845332 2.510983 48 H 3.200815 7.605120 5.768808 3.658749 2.477987 36 37 38 39 40 36 H 0.000000 37 H 2.273714 0.000000 38 H 4.690715 2.451119 0.000000 39 H 6.298225 4.943146 4.290228 0.000000 40 H 4.761523 4.284815 4.942321 2.467465 0.000000 41 H 8.178597 8.836264 10.134019 7.367362 5.443676 42 H 10.993829 12.201442 13.894052 11.584797 9.483683 43 H 9.608358 11.082865 13.052819 11.502680 9.199088 44 H 5.525147 6.696083 8.671141 8.004921 5.802637 45 H 4.822849 5.471160 7.186421 6.342469 4.302364 46 H 5.803624 6.810841 8.364873 6.276621 3.955790 47 H 5.430612 6.947730 8.824669 7.480490 5.109077 48 H 6.719291 8.076329 9.860388 7.984687 5.616998 41 42 43 44 45 41 H 0.000000 42 H 4.276530 0.000000 43 H 4.940867 2.518222 0.000000 44 H 4.651963 6.242273 4.712682 0.000000 45 H 4.476315 7.182469 6.119645 1.767747 0.000000 46 H 3.371645 6.436397 6.187467 4.650151 4.326661 47 H 4.722506 6.819195 6.077785 4.770076 4.903214 48 H 3.318846 5.105978 4.707084 4.428255 4.775083 46 47 48 46 H 0.000000 47 H 1.769919 0.000000 48 H 1.768443 1.767321 0.000000 Symmetry turned off 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 0.0703935 0.0657430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2851720440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2453330906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.005229 0.000135 0.000492 Rot= 1.000000 0.000021 -0.000072 0.000122 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 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1099 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3148 1762. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598054 A.U. after 8 cycles NFock= 8 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 -0.000047384 0.000008537 -0.000003719 2 9 0.000043471 -0.000075233 0.000037157 3 9 0.000042235 -0.000020398 -0.000022696 4 8 -0.000015846 -0.000090833 0.000072995 5 7 0.000024565 0.000135229 -0.000023557 6 7 0.000008802 -0.000023193 0.000008072 7 7 0.000037103 0.000081247 -0.000012346 8 7 -0.000042855 -0.000006276 -0.000024885 9 7 0.000069444 0.000017921 -0.000001562 10 6 -0.000022131 -0.000064262 0.000016229 11 6 0.000006825 -0.000043718 0.000016154 12 6 -0.000015157 -0.000078602 -0.000002118 13 6 -0.000005330 0.000076170 -0.000042846 14 6 -0.000052192 -0.000041140 -0.000037443 15 6 0.000037706 0.000010105 0.000001029 16 6 0.000112086 0.000035599 -0.000002352 17 6 0.000022195 0.000043729 -0.000037002 18 6 0.000015699 -0.000044263 0.000025142 19 6 -0.000123623 -0.000065103 0.000029538 20 6 0.000012499 0.000000670 -0.000015272 21 6 -0.000011637 -0.000014168 -0.000054462 22 6 0.000060616 -0.000024353 0.000030132 23 6 0.000027281 0.000031276 -0.000032313 24 6 0.000022977 -0.000019176 0.000042361 25 6 -0.000043138 0.000046501 0.000011066 26 6 -0.000069668 0.000022683 0.000006781 27 6 0.000003306 0.000012192 -0.000057948 28 6 -0.000034425 0.000012041 0.000084170 29 6 -0.000025396 0.000005467 -0.000011752 30 6 0.000020405 -0.000003965 -0.000033174 31 6 0.000009904 0.000018953 0.000080681 32 1 0.000001935 -0.000002810 -0.000008409 33 1 -0.000015766 -0.000026990 -0.000022747 34 1 0.000033336 0.000012307 0.000019586 35 1 -0.000003697 0.000049019 -0.000008646 36 1 0.000000112 0.000016153 -0.000016253 37 1 -0.000000123 -0.000014323 0.000002303 38 1 0.000007769 -0.000003548 -0.000014228 39 1 -0.000019141 0.000002161 0.000007086 40 1 -0.000011622 -0.000003284 0.000008774 41 1 0.000003387 -0.000006324 -0.000024500 42 1 -0.000004628 0.000003958 0.000000417 43 1 0.000005010 0.000002364 0.000004604 44 1 -0.000007567 0.000013513 -0.000001050 45 1 -0.000004779 0.000014653 0.000003360 46 1 -0.000023815 -0.000009398 -0.000009536 47 1 -0.000024137 -0.000003471 -0.000005722 48 1 -0.000004610 0.000012383 0.000018897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135229 RMS 0.000036200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231415 RMS 0.000033744 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= -4.20D-06 DEPred=-4.72D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.7838D-01 6.1137D-02 Trust test= 8.90D-01 RLast= 2.04D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00380 0.00418 0.00773 0.00902 Eigenvalues --- 0.01063 0.01221 0.01396 0.01676 0.01732 Eigenvalues --- 0.01793 0.01828 0.01848 0.01915 0.02110 Eigenvalues --- 0.02123 0.02169 0.02184 0.02191 0.02224 Eigenvalues --- 0.02227 0.02232 0.02248 0.02256 0.02261 Eigenvalues --- 0.02266 0.02281 0.02298 0.02304 0.02315 Eigenvalues --- 0.02317 0.02329 0.02409 0.02494 0.02550 Eigenvalues --- 0.02605 0.03586 0.04560 0.04936 0.05192 Eigenvalues --- 0.05459 0.05633 0.05698 0.05897 0.05946 Eigenvalues --- 0.07078 0.07946 0.08086 0.09649 0.12776 Eigenvalues --- 0.15825 0.15859 0.15951 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16027 0.16061 0.16173 0.17015 Eigenvalues --- 0.19002 0.19367 0.20918 0.22022 0.22389 Eigenvalues --- 0.22503 0.22931 0.23435 0.23532 0.23796 Eigenvalues --- 0.24115 0.24521 0.24599 0.24990 0.24997 Eigenvalues --- 0.24999 0.25110 0.25634 0.26110 0.26598 Eigenvalues --- 0.28961 0.29460 0.29520 0.30001 0.31065 Eigenvalues --- 0.31118 0.33524 0.34750 0.34892 0.34976 Eigenvalues --- 0.35044 0.35093 0.35388 0.35516 0.35831 Eigenvalues --- 0.35949 0.35978 0.35996 0.36020 0.36037 Eigenvalues --- 0.36222 0.36311 0.36410 0.36479 0.37745 Eigenvalues --- 0.38529 0.40001 0.41267 0.42168 0.42918 Eigenvalues --- 0.43568 0.44173 0.45416 0.46101 0.46455 Eigenvalues --- 0.47284 0.47420 0.47481 0.47916 0.48259 Eigenvalues --- 0.48398 0.48880 0.49775 0.50128 0.53102 Eigenvalues --- 0.53255 0.53543 0.54530 0.56777 0.60231 Eigenvalues --- 0.64330 0.66859 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.17567017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37489 -0.12071 0.69151 -0.44283 -0.20223 RFO-DIIS coefs: -0.29094 -0.00431 0.00953 0.03430 -0.04921 Iteration 1 RMS(Cart)= 0.00425348 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27267 0.00000 0.00008 -0.00014 -0.00006 3.27261 R2 3.23604 -0.00001 -0.00015 0.00008 -0.00007 3.23597 R3 2.56338 -0.00004 0.00002 -0.00004 -0.00002 2.56337 R4 2.53810 0.00005 -0.00018 0.00010 -0.00009 2.53801 R5 2.65328 0.00008 -0.00025 0.00014 -0.00011 2.65316 R6 1.83667 0.00001 -0.00009 0.00007 -0.00002 1.83665 R7 2.54831 -0.00001 0.00040 -0.00045 -0.00005 2.54826 R8 2.53840 -0.00003 -0.00009 0.00017 0.00008 2.53848 R9 2.72406 0.00006 -0.00012 0.00005 -0.00007 2.72399 R10 2.49222 -0.00002 0.00005 -0.00006 -0.00002 2.49220 R11 2.56250 0.00004 -0.00003 0.00007 0.00003 2.56253 R12 2.49018 0.00004 0.00034 -0.00040 -0.00006 2.49012 R13 2.45900 -0.00000 -0.00002 0.00005 0.00003 2.45903 R14 2.60061 0.00002 0.00007 -0.00002 0.00005 2.60066 R15 2.19056 0.00004 0.00003 -0.00000 0.00003 2.19059 R16 2.03585 -0.00000 0.00015 -0.00015 -0.00001 2.03585 R17 2.03572 0.00002 -0.00002 0.00002 -0.00000 2.03572 R18 2.92480 -0.00001 -0.00005 0.00010 0.00006 2.92486 R19 2.05313 0.00001 -0.00008 0.00006 -0.00002 2.05312 R20 2.05496 -0.00000 0.00002 0.00002 0.00004 2.05500 R21 2.94904 -0.00004 0.00039 -0.00025 0.00015 2.94918 R22 2.86671 -0.00007 0.00055 -0.00053 0.00002 2.86672 R23 2.88955 -0.00000 -0.00006 0.00002 -0.00004 2.88951 R24 2.83374 -0.00005 0.00016 -0.00022 -0.00006 2.83369 R25 2.05933 0.00003 -0.00011 0.00009 -0.00001 2.05932 R26 2.05658 -0.00001 0.00001 -0.00003 -0.00002 2.05656 R27 2.05679 0.00002 -0.00016 0.00014 -0.00003 2.05676 R28 2.05703 -0.00002 0.00010 -0.00009 0.00001 2.05703 R29 2.58376 0.00001 0.00004 0.00002 0.00006 2.58382 R30 2.03359 -0.00002 0.00006 -0.00009 -0.00003 2.03356 R31 2.77045 0.00003 -0.00008 0.00018 0.00010 2.77055 R32 2.69724 0.00000 -0.00022 0.00013 -0.00009 2.69715 R33 2.64300 -0.00001 0.00024 -0.00014 0.00010 2.64311 R34 2.64198 -0.00004 0.00034 -0.00025 0.00009 2.64206 R35 2.60991 0.00005 -0.00026 0.00021 -0.00005 2.60986 R36 2.04230 -0.00001 -0.00005 0.00000 -0.00005 2.04225 R37 2.64294 -0.00005 0.00035 -0.00029 0.00006 2.64300 R38 2.04128 -0.00001 0.00006 -0.00006 -0.00000 2.04128 R39 2.64063 -0.00003 0.00016 -0.00017 -0.00001 2.64061 R40 2.61223 0.00005 -0.00023 0.00022 -0.00001 2.61223 R41 2.04148 -0.00002 0.00010 -0.00009 0.00000 2.04149 R42 2.04040 -0.00001 -0.00003 -0.00003 -0.00006 2.04035 R43 2.62858 0.00002 0.00014 -0.00009 0.00005 2.62863 R44 2.62664 -0.00013 0.00003 -0.00016 -0.00012 2.62652 R45 2.61263 -0.00004 0.00021 -0.00017 0.00003 2.61266 R46 2.03732 -0.00000 -0.00006 0.00006 -0.00000 2.03732 R47 2.61197 0.00003 0.00007 -0.00000 0.00007 2.61204 R48 2.62282 -0.00001 -0.00005 0.00002 -0.00002 2.62280 R49 2.04019 0.00000 0.00005 -0.00002 0.00002 2.04021 R50 2.60833 0.00002 0.00001 0.00001 0.00001 2.60834 R51 2.04064 -0.00000 -0.00000 -0.00001 -0.00001 2.04063 A1 1.56196 -0.00003 0.00021 -0.00024 -0.00003 1.56193 A2 1.85654 0.00004 -0.00032 0.00048 0.00016 1.85670 A3 1.91571 0.00003 -0.00089 0.00086 -0.00003 1.91569 A4 2.12650 -0.00003 0.00084 -0.00075 0.00009 2.12659 A5 2.23841 0.00000 0.00010 -0.00014 -0.00004 2.23837 A6 1.78422 -0.00002 0.00167 -0.00162 0.00005 1.78427 A7 1.78516 -0.00004 0.00131 -0.00128 0.00003 1.78519 A8 1.95844 0.00000 -0.00018 0.00019 0.00001 1.95845 A9 2.01216 0.00003 -0.00186 0.00182 -0.00004 2.01212 A10 2.12092 -0.00001 0.00093 -0.00093 0.00000 2.12092 A11 2.15007 -0.00002 0.00092 -0.00088 0.00004 2.15012 A12 1.92749 0.00001 -0.00023 0.00022 -0.00001 1.92749 A13 2.13875 -0.00003 -0.00011 0.00015 0.00004 2.13879 A14 2.21686 0.00002 0.00034 -0.00037 -0.00003 2.21683 A15 1.97208 -0.00001 -0.00032 0.00029 -0.00003 1.97205 A16 1.87940 -0.00001 0.00039 -0.00059 -0.00019 1.87921 A17 1.88448 0.00000 0.00044 -0.00002 0.00042 1.88490 A18 1.93144 -0.00001 -0.00038 0.00006 -0.00031 1.93113 A19 1.89564 0.00003 0.00013 0.00013 0.00027 1.89590 A20 1.89914 -0.00000 -0.00026 0.00011 -0.00015 1.89900 A21 1.91461 0.00000 0.00004 0.00033 0.00037 1.91498 A22 1.92809 -0.00001 -0.00022 0.00013 -0.00009 1.92800 A23 1.86612 0.00009 0.00063 -0.00007 0.00056 1.86668 A24 1.90110 0.00004 -0.00033 0.00015 -0.00018 1.90092 A25 1.93955 -0.00006 -0.00051 -0.00001 -0.00052 1.93903 A26 1.91443 -0.00006 0.00040 -0.00054 -0.00014 1.91429 A27 1.94105 0.00003 -0.00041 0.00028 -0.00013 1.94093 A28 1.91718 -0.00002 -0.00041 -0.00005 -0.00046 1.91672 A29 1.87963 -0.00003 0.00047 -0.00039 0.00009 1.87972 A30 1.91600 0.00000 0.00040 -0.00003 0.00037 1.91638 A31 1.91210 -0.00000 -0.00011 0.00014 0.00003 1.91213 A32 1.89704 0.00002 0.00006 0.00003 0.00010 1.89714 A33 1.91735 0.00003 -0.00013 0.00024 0.00011 1.91746 A34 1.92717 0.00000 -0.00021 0.00015 -0.00006 1.92711 A35 1.92863 -0.00003 0.00024 -0.00031 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0.00079 -3.07983 D43 -0.95592 -0.00004 0.00118 -0.00032 0.00087 -0.95506 D44 1.10734 -0.00004 0.00131 -0.00053 0.00078 1.10812 D45 1.07624 0.00004 0.00181 -0.00018 0.00163 1.07787 D46 -3.08225 0.00005 0.00176 -0.00006 0.00170 -3.08055 D47 -1.01899 0.00004 0.00189 -0.00027 0.00162 -1.01737 D48 0.08260 -0.00001 -0.00042 -0.00038 -0.00080 0.08180 D49 -3.06515 -0.00001 -0.00069 -0.00004 -0.00072 -3.06587 D50 2.17155 0.00001 -0.00027 -0.00002 -0.00030 2.17126 D51 -0.97619 0.00001 -0.00054 0.00032 -0.00022 -0.97642 D52 -2.00848 -0.00001 -0.00075 -0.00020 -0.00094 -2.00942 D53 1.12696 -0.00001 -0.00101 0.00015 -0.00087 1.12609 D54 1.01747 0.00001 0.00009 0.00068 0.00077 1.01823 D55 3.11199 0.00001 -0.00007 0.00087 0.00080 3.11279 D56 -1.07489 0.00000 0.00002 0.00071 0.00073 -1.07416 D57 -1.10792 0.00001 0.00060 0.00057 0.00118 -1.10674 D58 0.98660 0.00002 0.00045 0.00077 0.00122 0.98782 D59 3.08290 0.00001 0.00053 0.00061 0.00115 3.08405 D60 3.09334 -0.00001 0.00035 0.00046 0.00081 3.09416 D61 -1.09532 -0.00000 0.00019 0.00066 0.00085 -1.09447 D62 1.00098 -0.00001 0.00028 0.00050 0.00078 1.00176 D63 2.29748 -0.00002 -0.00410 0.00072 -0.00338 2.29409 D64 -0.85241 -0.00003 -0.00254 -0.00006 -0.00260 -0.85501 D65 -1.84611 0.00001 -0.00462 0.00102 -0.00360 -1.84971 D66 1.28718 -0.00000 -0.00305 0.00024 -0.00281 1.28437 D67 0.24502 0.00002 -0.00448 0.00120 -0.00328 0.24174 D68 -2.90487 0.00000 -0.00291 0.00041 -0.00250 -2.90737 D69 -0.01040 0.00001 0.00041 -0.00009 0.00032 -0.01008 D70 3.14087 0.00000 0.00011 -0.00033 -0.00021 3.14066 D71 3.11148 0.00001 0.00050 0.00025 0.00074 3.11223 D72 -0.02043 0.00000 0.00021 0.00000 0.00021 -0.02022 D73 2.92731 0.00003 0.00783 0.00084 0.00866 2.93598 D74 -0.21344 0.00003 0.00785 0.00089 0.00874 -0.20469 D75 -0.22443 0.00003 0.00814 0.00109 0.00923 -0.21521 D76 2.91800 0.00003 0.00816 0.00114 0.00930 2.92730 D77 3.13580 0.00000 0.00053 0.00010 0.00063 3.13643 D78 -0.02118 0.00000 0.00119 0.00002 0.00121 -0.01998 D79 -0.00663 0.00000 0.00050 0.00005 0.00055 -0.00607 D80 3.11958 0.00001 0.00116 -0.00003 0.00113 3.12071 D81 -3.13885 0.00000 -0.00056 0.00002 -0.00054 -3.13939 D82 -0.00412 -0.00000 -0.00042 -0.00006 -0.00047 -0.00459 D83 0.00357 -0.00000 -0.00053 0.00007 -0.00046 0.00310 D84 3.13829 -0.00000 -0.00039 -0.00000 -0.00040 3.13790 D85 0.00520 -0.00000 -0.00013 -0.00015 -0.00028 0.00491 D86 3.13870 0.00000 0.00016 -0.00010 0.00006 3.13876 D87 -3.12118 -0.00001 -0.00079 -0.00007 -0.00086 -3.12204 D88 0.01232 -0.00000 -0.00050 -0.00001 -0.00052 0.01181 D89 3.13841 0.00001 0.00003 0.00005 0.00008 3.13848 D90 -0.00067 0.00000 -0.00022 0.00014 -0.00008 -0.00075 D91 0.00486 0.00000 -0.00026 -0.00000 -0.00026 0.00460 D92 -3.13421 -0.00000 -0.00050 0.00008 -0.00042 -3.13463 D93 -3.14142 -0.00000 -0.00005 0.00007 0.00001 -3.14140 D94 0.00273 -0.00000 -0.00006 0.00002 -0.00003 0.00270 D95 -0.00235 -0.00000 0.00019 -0.00002 0.00017 -0.00217 D96 -3.14139 0.00000 0.00019 -0.00006 0.00013 -3.14126 D97 0.00086 0.00000 0.00019 -0.00009 0.00010 0.00096 D98 -3.13382 0.00000 0.00005 -0.00001 0.00004 -3.13378 D99 3.13989 -0.00000 0.00019 -0.00005 0.00015 3.14004 D100 0.00521 0.00000 0.00005 0.00003 0.00008 0.00529 D101 3.13359 0.00000 0.00000 0.00019 0.00019 3.13378 D102 -0.01111 0.00000 0.00007 0.00012 0.00019 -0.01093 D103 -0.00216 0.00000 0.00026 -0.00013 0.00012 -0.00204 D104 3.13632 0.00000 0.00032 -0.00020 0.00011 3.13644 D105 0.02958 -0.00002 -0.00012 -0.00040 -0.00052 0.02906 D106 -3.13409 0.00000 -0.00035 0.00017 -0.00018 -3.13427 D107 -3.11797 -0.00002 -0.00038 -0.00007 -0.00045 -3.11842 D108 0.00154 0.00000 -0.00061 0.00050 -0.00011 0.00143 D109 -3.14116 -0.00000 -0.00009 0.00004 -0.00005 -3.14121 D110 -0.00078 -0.00001 0.00035 -0.00040 -0.00006 -0.00083 D111 0.00357 -0.00000 -0.00015 0.00011 -0.00004 0.00353 D112 -3.13923 -0.00001 0.00028 -0.00033 -0.00005 -3.13928 D113 -3.13845 0.00000 -0.00016 0.00013 -0.00004 -3.13849 D114 -0.00199 0.00000 0.00024 -0.00021 0.00003 -0.00195 D115 0.00436 0.00001 -0.00060 0.00057 -0.00003 0.00433 D116 3.14082 0.00000 -0.00019 0.00024 0.00004 3.14086 D117 -0.00487 -0.00000 0.00025 -0.00020 0.00005 -0.00483 D118 3.13337 0.00000 0.00043 -0.00029 0.00014 3.13352 D119 -3.14126 0.00000 -0.00017 0.00014 -0.00003 -3.14129 D120 -0.00302 0.00000 0.00002 0.00005 0.00007 -0.00295 D121 3.12176 0.00001 0.00013 0.00023 0.00036 3.12211 D122 0.00204 -0.00000 0.00036 -0.00034 0.00002 0.00206 D123 -0.01657 0.00001 -0.00005 0.00031 0.00026 -0.01630 D124 -3.13629 -0.00001 0.00018 -0.00025 -0.00007 -3.13636 Item Value Threshold Converged? Maximum Force 0.000231 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.023256 0.000006 NO RMS Displacement 0.004254 0.000004 NO Predicted change in Energy=-1.261623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900205 8.104731 6.703911 2 9 0 -1.708042 11.023559 3.032247 3 9 0 2.320490 9.186118 -0.077330 4 8 0 1.180057 8.317498 4.484978 5 7 0 1.078029 11.284400 4.983880 6 7 0 2.360273 11.071285 5.342810 7 7 0 2.161676 13.021573 4.219078 8 7 0 -0.479166 7.323789 6.510504 9 7 0 3.571561 4.009682 12.030471 10 6 0 2.966008 12.140055 4.863132 11 6 0 0.981005 12.443972 4.312728 12 6 0 0.045171 10.311749 5.238818 13 6 0 0.064356 9.132705 4.236286 14 6 0 -1.255210 8.314222 4.392585 15 6 0 -1.253321 7.083295 3.485475 16 6 0 -1.425440 7.892041 5.821343 17 6 0 -2.168673 7.378781 8.071454 18 6 0 -0.876010 7.029386 7.794948 19 6 0 2.817134 4.520904 11.314051 20 6 0 0.069683 6.386799 8.712678 21 6 0 -0.200005 6.290772 10.081740 22 6 0 0.694462 5.678161 10.937319 23 6 0 1.887990 5.151515 10.433072 24 6 0 2.170883 5.245733 9.067903 25 6 0 1.266642 5.857982 8.220353 26 6 0 0.190215 9.631404 2.809134 27 6 0 1.221496 9.179911 1.992116 28 6 0 1.315787 9.637824 0.691002 29 6 0 0.417053 10.539172 0.152102 30 6 0 -0.613763 11.000019 0.959178 31 6 0 -0.705158 10.540054 2.257347 32 1 0 4.025151 12.291418 4.989357 33 1 0 0.044561 12.816991 3.932714 34 1 0 1.005018 7.862334 5.325694 35 1 0 -2.084198 8.966938 4.120032 36 1 0 -2.725150 7.237004 8.981536 37 1 0 -1.109928 6.709569 10.487431 38 1 0 0.480101 5.610305 11.993859 39 1 0 3.093035 4.838217 8.679785 40 1 0 1.478753 5.926081 7.163881 41 1 0 1.942350 8.478046 2.379494 42 1 0 0.526778 10.872312 -0.868970 43 1 0 -1.341818 11.710291 0.596504 44 1 0 -0.910020 10.828305 5.204443 45 1 0 0.194727 9.917752 6.241296 46 1 0 -0.399270 6.451402 3.721437 47 1 0 -2.165728 6.506775 3.625946 48 1 0 -1.188697 7.380181 2.440203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839621 0.000000 3 F 8.626140 5.410613 0.000000 4 O 4.649459 4.215958 4.782232 0.000000 5 N 5.375421 3.411612 5.618038 3.010286 0.000000 6 N 6.190773 4.678906 5.738759 3.116429 1.348480 7 N 7.481469 4.513906 5.761515 4.812754 2.185631 8 N 2.551217 5.224624 7.396343 2.800577 4.521269 9 N 9.328742 12.571265 13.227226 9.011717 10.430421 10 C 7.354234 5.142513 5.792288 4.236102 2.076340 11 C 6.293692 3.299724 5.628539 4.134861 1.343304 12 C 3.961397 2.906782 5.891142 2.415217 1.441472 13 C 3.991808 2.857697 4.868293 1.403994 2.493235 14 C 2.844666 3.065303 5.790162 2.437021 3.823035 15 C 3.756846 3.992226 5.466953 2.905786 5.032861 16 C 1.731790 4.203014 7.106404 2.958969 4.298465 17 C 1.712400 6.236200 9.477433 4.995797 5.943741 18 C 2.538522 6.271284 8.765949 4.103967 5.461274 19 C 8.172219 11.460803 12.319677 7.983131 9.425520 20 C 3.975761 7.545008 9.495608 4.778491 6.237564 21 C 4.689484 8.623734 10.860140 6.110313 7.249681 22 C 6.060661 9.840501 11.673570 6.988176 8.186604 23 C 6.749440 10.108638 11.266483 6.775282 8.243908 24 C 6.283173 9.211866 9.959132 5.605415 7.371504 25 C 4.970925 7.902428 9.002146 4.473225 6.321104 26 C 5.201030 2.364583 3.614973 2.348316 2.872304 27 C 6.351807 3.614291 2.343168 2.638150 3.660616 28 C 7.502003 4.067583 1.343057 4.019445 4.603971 29 C 7.736725 3.611910 2.346587 4.928674 4.933390 30 C 6.827332 2.344273 3.602003 4.779641 4.375072 31 C 5.524578 1.356474 4.054431 3.668260 3.341825 32 H 8.272158 6.189285 6.182239 4.913349 3.114425 33 H 6.209394 2.664368 5.868862 4.673305 2.126462 34 H 4.148374 4.755411 5.716253 0.971914 3.439870 35 H 2.843536 2.356790 6.088282 3.348181 4.014542 36 H 2.443598 7.125065 10.550857 6.052862 6.843014 37 H 4.412096 8.634119 11.380476 6.622605 7.483669 38 H 6.755159 10.695876 12.723485 8.012623 9.038400 39 H 7.105851 9.654194 9.807554 5.775923 7.698911 40 H 4.912572 7.294542 7.985706 3.603417 5.798670 41 H 6.503099 4.497897 2.584636 2.244979 3.924984 42 H 8.760836 4.498532 2.585990 5.968132 5.893178 43 H 7.261478 2.557062 4.498667 5.743791 5.028530 44 H 3.691490 2.322369 6.405474 3.345176 2.051587 45 H 3.616582 3.891186 6.706653 2.572224 2.056464 46 H 4.228868 4.805464 5.413539 2.561168 5.209035 47 H 3.544967 4.578569 6.404630 3.900119 5.932255 48 H 4.651176 3.727525 4.681216 3.266598 5.181821 6 7 8 9 10 6 N 0.000000 7 N 2.259610 0.000000 8 N 4.844548 6.685014 0.000000 9 N 9.800932 12.009155 7.606690 0.000000 10 C 1.318815 1.356034 6.146500 10.855432 0.000000 11 C 2.201753 1.317717 5.760085 11.722277 2.082197 12 C 2.438731 3.586448 3.289379 9.913527 3.466285 13 C 3.202143 4.418409 2.956292 9.964697 4.225715 14 C 4.645002 5.819310 2.463490 10.008201 5.716388 15 C 5.693138 6.889378 3.131765 10.283167 6.728409 16 C 4.966711 6.461173 1.301263 8.865438 6.184546 17 C 6.449143 8.089118 2.300875 7.744348 7.702468 18 C 5.729176 7.610564 1.376211 6.843914 7.033888 19 C 8.875356 11.091872 6.464969 1.159209 9.984387 20 C 6.208642 8.281854 2.455354 5.377879 7.503843 21 C 7.201791 9.233202 3.728107 4.819298 8.454089 22 C 7.947280 10.060476 4.866435 3.500929 9.154876 23 C 7.821605 10.031273 5.070379 2.586480 9.001447 24 C 6.917315 9.163780 4.228637 3.502361 8.114431 25 C 6.054323 8.253989 2.849565 4.821396 7.322788 26 C 3.633445 4.167475 4.412855 11.316816 4.268168 27 C 4.012637 4.538906 5.172355 11.533544 4.477555 28 C 4.978461 4.961109 6.514846 12.858774 5.137223 29 C 5.568006 5.074083 7.181306 13.916925 5.590510 30 C 5.297753 4.734627 6.659579 13.746100 5.418052 31 C 4.381684 4.269083 5.337113 12.507999 4.777822 32 H 2.094151 2.144527 6.876052 10.879806 1.077325 33 H 3.224652 2.146167 6.090530 12.473255 3.139868 34 H 3.483443 5.401870 1.973982 8.147644 4.728461 35 H 5.067227 5.871740 3.315180 10.914992 6.010445 36 H 7.335092 8.945575 3.340356 7.704555 8.566822 37 H 7.585116 9.478240 4.073214 5.620205 8.816811 38 H 8.808735 10.872065 5.824380 3.481445 9.983217 39 H 7.107987 9.366570 4.862558 3.484617 8.240134 40 H 5.528698 7.712603 2.492777 5.633483 6.791086 41 H 3.959897 4.906710 4.925575 10.759273 4.541656 42 H 6.479776 5.760247 8.249882 14.925212 6.357201 43 H 6.053200 5.207397 7.413566 14.634763 6.078337 44 H 3.282225 3.900857 3.764712 10.638273 4.106187 45 H 2.612949 4.194276 2.693557 8.934363 3.810244 46 H 5.620253 7.069175 2.923411 9.527305 6.707409 47 H 6.653349 7.843521 3.439865 10.477976 7.720051 48 H 5.885963 6.798140 4.132065 11.224685 6.766724 11 12 13 14 15 11 C 0.000000 12 C 2.505954 0.000000 13 C 3.436652 1.547767 0.000000 14 C 4.697007 2.529272 1.560641 0.000000 15 C 5.866295 3.896563 2.549524 1.529063 0.000000 16 C 5.365350 2.890851 2.504226 1.499522 2.477897 17 C 7.050153 4.639745 4.771917 3.904298 4.685763 18 C 6.700157 4.261019 4.239377 3.656593 4.326294 19 C 10.731491 8.838898 8.884889 8.881438 9.188093 20 C 7.541845 5.241521 5.251488 4.912587 5.436828 21 C 8.516933 6.299385 6.505060 6.129788 6.726684 22 C 9.473305 7.373238 7.565366 7.320081 7.829319 23 C 9.563533 7.550118 7.587864 7.507990 7.865667 24 C 8.708739 6.696646 6.549087 6.558380 6.801861 25 C 7.663315 5.497052 5.295479 5.200449 5.501879 26 C 3.285830 2.527305 1.517004 2.516255 3.005677 27 C 4.012128 3.633988 2.525371 3.556085 3.570804 28 C 4.593849 4.769829 3.793450 4.697198 4.575480 29 C 4.610544 5.105360 4.333947 5.072333 5.083760 30 C 3.984292 4.384430 3.832249 4.406046 4.704459 31 C 3.269961 3.082902 2.547348 3.133070 3.709173 32 H 3.122167 4.452141 5.121765 6.637503 7.566272 33 H 1.077256 2.825269 3.696824 4.709120 5.895743 34 H 4.692343 2.632202 1.919765 2.486670 3.015527 35 H 4.639221 2.755796 2.158073 1.089745 2.154328 36 H 7.914914 5.580024 5.821721 4.937570 5.691801 37 H 8.682300 6.469767 6.806419 6.304218 7.013388 38 H 10.293186 8.241560 8.529953 8.252384 8.807215 39 H 9.021051 7.147676 6.881875 7.026374 7.135267 40 H 7.131601 4.999511 4.566593 4.567040 4.725891 41 H 4.515545 3.890692 2.720867 3.782032 3.657983 42 H 5.433823 6.152337 5.413289 6.115821 6.040413 43 H 4.443436 5.042890 4.676461 5.094214 5.455555 44 H 2.642255 1.086463 2.182154 2.664373 4.134949 45 H 3.274048 1.087457 2.157165 2.844532 4.210170 46 H 6.177838 4.171600 2.769369 2.157121 1.088287 47 H 6.754547 4.686924 3.498757 2.164172 1.088390 48 H 5.818586 4.236598 2.804888 2.165329 1.088536 16 17 18 19 20 16 C 0.000000 17 C 2.424629 0.000000 18 C 2.222872 1.367300 0.000000 19 C 7.715817 6.598497 5.684706 0.000000 20 C 3.586219 2.530897 1.466112 4.218671 0.000000 21 C 4.713463 3.016731 2.496388 3.708659 1.398672 22 C 5.963930 4.393499 3.763867 2.446816 2.416928 23 C 6.305342 5.195620 4.257440 1.427271 2.791401 24 C 5.520565 4.937060 3.753051 2.447080 2.417283 25 C 4.140042 3.759839 2.478733 3.709821 1.398120 26 C 3.835248 6.191177 5.724131 10.264089 6.737494 27 C 4.829893 7.189970 6.534305 10.542811 7.368453 28 C 6.073096 8.468519 7.878704 11.886383 8.744669 29 C 6.522452 8.910117 8.509036 12.906163 9.520837 30 C 5.827435 8.131148 7.909642 12.687528 9.047964 31 C 4.498094 6.777858 6.558887 11.430687 7.714999 32 H 7.053769 8.485092 7.718918 10.091677 8.023302 33 H 5.475670 7.183433 7.018595 11.445364 8.012245 34 H 2.480660 4.224374 3.213920 7.092907 3.810999 35 H 2.117505 4.259473 4.326526 9.774670 5.691109 36 H 3.479244 1.076112 2.206902 6.598085 2.933637 37 H 4.823915 2.721347 2.721482 4.571145 2.155321 38 H 6.851084 5.052601 4.635049 2.666581 3.396694 39 H 6.157365 5.874530 4.619251 2.667615 3.397034 40 H 3.755229 4.029609 2.675900 4.581451 2.143948 41 H 4.850953 7.106849 6.274465 9.810735 6.927440 42 H 7.579806 9.970025 9.581198 13.928823 10.589464 43 H 6.471861 8.678742 8.599154 13.559130 9.808374 44 H 3.044318 4.658667 4.598223 9.539512 5.744085 45 H 2.627700 3.921928 3.450069 7.857215 4.311728 46 H 2.745554 4.786801 4.141839 8.468758 5.013639 47 H 2.699399 4.530225 4.395118 9.374409 5.557544 48 H 3.427850 5.715884 5.375325 10.147281 6.474123 21 22 23 24 25 21 C 0.000000 22 C 1.381079 0.000000 23 C 2.404384 1.398617 0.000000 24 C 2.782280 2.421060 1.397352 0.000000 25 C 2.408967 2.782379 2.404432 1.382332 0.000000 26 C 8.012671 9.052612 9.004237 7.894894 6.684213 27 C 8.706882 9.620638 9.376669 8.151432 7.058908 28 C 10.083965 11.002364 10.740686 9.497059 8.425008 29 C 10.817919 11.833313 11.699951 10.516079 9.366537 30 C 10.274694 11.384064 11.411329 10.325574 9.094016 31 C 8.918111 10.046833 10.129326 9.093136 7.833724 32 H 8.932640 9.497732 9.229285 8.349522 7.709592 33 H 8.970054 10.022463 10.218239 9.392303 8.264693 34 H 5.151879 6.029709 5.849230 4.712745 3.530570 35 H 6.801030 8.063027 8.377960 7.512291 6.140551 36 H 2.912415 4.236605 5.266619 5.286186 4.291329 37 H 1.080711 2.126505 3.379053 3.862848 3.393070 38 H 2.140509 1.080199 2.151440 3.398952 3.862555 39 H 3.862578 3.399283 2.150420 1.080309 2.141660 40 H 3.386020 3.862048 3.384529 2.137105 1.079705 41 H 8.288452 9.090267 8.713718 7.432018 6.437154 42 H 11.892719 12.899449 12.740352 11.537023 10.407050 43 H 10.983835 12.143538 12.255909 11.220258 9.958749 44 H 6.699355 7.871736 8.209347 7.455428 6.207873 45 H 5.297151 6.346377 6.569258 5.807122 4.641918 46 H 6.365450 7.339149 7.208835 6.053431 4.834010 47 H 6.751888 7.894521 8.037806 7.071868 5.771539 48 H 7.781864 8.868153 8.849797 7.731044 6.461881 26 27 28 29 30 26 C 0.000000 27 C 1.391009 0.000000 28 C 2.398633 1.382561 0.000000 29 C 2.816970 2.424948 1.382231 0.000000 30 C 2.437585 2.783510 2.377110 1.387924 0.000000 31 C 1.389894 2.373254 2.711397 2.385669 1.380276 32 H 5.151289 5.150282 5.732196 6.283930 6.279297 33 H 3.381066 4.287126 4.715062 4.429474 3.546363 34 H 3.182230 3.591046 4.972858 5.854675 5.615334 35 H 2.707937 3.937131 4.875268 4.946984 4.035666 36 H 7.234020 8.258504 9.530271 9.936632 9.109142 37 H 8.317676 9.149234 10.508510 11.127288 10.461440 38 H 10.030575 10.645497 12.028045 12.826726 12.329222 39 H 8.115759 8.190108 9.487649 10.601091 10.550635 40 H 5.861192 6.115614 7.463361 8.460074 8.283828 41 H 2.141216 1.078103 2.142119 3.396476 3.861522 42 H 3.896354 3.395978 2.140094 1.079634 2.158534 43 H 3.400681 3.862789 3.371485 2.159315 1.079854 44 H 2.894925 4.192804 5.171326 5.231718 4.259052 45 H 3.444089 4.433304 5.669294 6.124857 5.452130 46 H 3.360388 3.614166 4.719984 5.487841 5.325974 47 H 3.997619 4.613929 5.526148 5.915959 5.450641 48 H 2.665618 3.041191 3.798566 4.218183 3.953127 31 32 33 34 35 31 C 0.000000 32 H 5.736461 0.000000 33 H 2.924616 4.151845 0.000000 34 H 4.416972 5.371323 5.235599 0.000000 35 H 2.801079 7.009425 4.403364 3.495286 0.000000 36 H 7.759203 9.330120 8.018613 5.260263 5.199780 37 H 9.086844 9.367757 9.033148 5.696085 6.825590 38 H 10.977565 10.308622 10.821648 7.057732 8.935310 39 H 9.390682 8.368888 9.771832 4.975442 8.039989 40 H 7.080416 7.192371 7.744804 2.711537 5.586273 41 H 3.357990 5.068653 4.984028 3.152426 4.413794 42 H 3.376673 6.969395 5.202930 6.903806 5.944560 43 H 2.129130 6.959830 3.778509 6.532967 4.526850 44 H 2.968237 5.151978 2.546250 3.532571 2.453432 45 H 4.131453 4.676942 3.709135 2.391577 3.255351 46 H 4.353642 7.435651 6.384540 2.556637 3.053814 47 H 4.502629 8.581839 6.693154 3.844517 2.510611 48 H 3.201881 7.602805 5.771258 3.656626 2.478214 36 37 38 39 40 36 H 0.000000 37 H 2.270429 0.000000 38 H 4.689762 2.450694 0.000000 39 H 6.300516 4.943120 4.290295 0.000000 40 H 4.763947 4.284986 4.942237 2.467249 0.000000 41 H 8.180018 8.842089 10.138941 7.366552 5.442224 42 H 10.991950 12.205534 13.897599 11.583379 9.481463 43 H 9.603785 11.085641 13.054843 11.499250 9.194735 44 H 5.518929 6.701784 8.675029 7.998975 5.794604 45 H 4.818818 5.479437 7.192185 6.336252 4.293405 46 H 5.804785 6.808109 8.361441 6.275649 3.956432 47 H 5.434016 6.945200 8.821906 7.481975 5.112380 48 H 6.720880 8.075506 9.858482 7.982931 5.616300 41 42 43 44 45 41 H 0.000000 42 H 4.276548 0.000000 43 H 4.940873 2.518229 0.000000 44 H 4.651889 6.241207 4.711417 0.000000 45 H 4.476656 7.181735 6.118647 1.767664 0.000000 46 H 3.375098 6.440019 6.189469 4.649457 4.326442 47 H 4.723966 6.819954 6.077247 4.769075 4.903730 48 H 3.318502 5.107687 4.708772 4.428120 4.775085 46 47 48 46 H 0.000000 47 H 1.769903 0.000000 48 H 1.768441 1.767318 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390566 0.0703815 0.0657387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4388293455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3989851828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.007236 0.000058 0.001203 Rot= 1.000000 0.000036 -0.000094 0.000168 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2837 1534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2550 486. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598133 A.U. after 8 cycles NFock= 8 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 -0.000037593 0.000004826 -0.000007973 2 9 0.000029082 0.000003264 -0.000007516 3 9 0.000058804 -0.000028386 -0.000038411 4 8 0.000019296 -0.000059085 0.000012286 5 7 0.000036027 0.000186609 -0.000016958 6 7 0.000019455 -0.000040575 0.000029282 7 7 0.000077200 0.000075785 -0.000033141 8 7 -0.000063819 0.000015974 -0.000023702 9 7 -0.000021337 -0.000053804 -0.000013639 10 6 -0.000042705 -0.000053958 0.000006769 11 6 -0.000013377 -0.000064761 0.000055986 12 6 -0.000015628 -0.000099657 -0.000003789 13 6 -0.000106579 0.000111810 -0.000052143 14 6 -0.000018825 -0.000046554 -0.000035392 15 6 0.000028169 0.000013993 0.000021224 16 6 0.000124361 -0.000008729 -0.000010900 17 6 0.000008178 0.000019077 -0.000038413 18 6 0.000024023 -0.000042983 0.000034311 19 6 0.000055179 0.000072131 0.000042210 20 6 0.000022243 -0.000008781 -0.000007545 21 6 -0.000000728 0.000000948 -0.000071352 22 6 0.000074917 -0.000043991 0.000000347 23 6 -0.000064278 -0.000022782 -0.000019541 24 6 0.000012741 -0.000030301 0.000053309 25 6 -0.000073785 0.000056965 0.000023502 26 6 0.000000437 -0.000062311 0.000004926 27 6 -0.000003148 0.000013957 -0.000022145 28 6 -0.000083463 0.000034426 0.000120153 29 6 0.000003719 -0.000007805 -0.000025752 30 6 0.000009109 -0.000006837 -0.000017337 31 6 -0.000010869 0.000019792 0.000055095 32 1 0.000002142 0.000001604 -0.000006746 33 1 -0.000017450 -0.000030446 -0.000026146 34 1 0.000009562 0.000028453 0.000010405 35 1 0.000009725 0.000025060 0.000016597 36 1 0.000006954 0.000010573 -0.000010261 37 1 -0.000005543 0.000003978 -0.000001006 38 1 0.000010863 -0.000007354 -0.000013110 39 1 -0.000021107 -0.000001499 0.000012059 40 1 -0.000009577 0.000001601 0.000003192 41 1 0.000013883 -0.000012994 -0.000015132 42 1 -0.000006764 0.000004026 0.000007630 43 1 0.000004093 0.000004918 0.000001876 44 1 -0.000007325 0.000018309 0.000015808 45 1 0.000025106 0.000013201 -0.000011841 46 1 -0.000025562 -0.000008367 -0.000009902 47 1 -0.000031990 -0.000012446 -0.000005836 48 1 -0.000003815 0.000013126 0.000018663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186609 RMS 0.000040118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091287 RMS 0.000022546 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= -7.94D-07 DEPred=-1.26D-06 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.7838D-01 6.5889D-02 Trust test= 6.29D-01 RLast= 2.20D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00381 0.00417 0.00781 0.00863 Eigenvalues --- 0.01079 0.01216 0.01401 0.01679 0.01772 Eigenvalues --- 0.01836 0.01847 0.01870 0.02102 0.02119 Eigenvalues --- 0.02130 0.02182 0.02191 0.02224 0.02226 Eigenvalues --- 0.02227 0.02243 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02298 0.02304 0.02315 0.02317 Eigenvalues --- 0.02329 0.02401 0.02452 0.02542 0.02611 Eigenvalues --- 0.02648 0.03771 0.04574 0.04989 0.05203 Eigenvalues --- 0.05466 0.05639 0.05698 0.05928 0.06385 Eigenvalues --- 0.07087 0.07805 0.08166 0.09665 0.12766 Eigenvalues --- 0.15816 0.15862 0.15932 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16039 0.16121 0.16211 0.17093 Eigenvalues --- 0.18970 0.19504 0.20960 0.22016 0.22411 Eigenvalues --- 0.22470 0.22928 0.23445 0.23548 0.23805 Eigenvalues --- 0.24141 0.24571 0.24629 0.24993 0.24997 Eigenvalues --- 0.25004 0.25172 0.25587 0.26106 0.26809 Eigenvalues --- 0.29270 0.29498 0.29984 0.30462 0.31080 Eigenvalues --- 0.31697 0.33510 0.34803 0.34947 0.34985 Eigenvalues --- 0.35050 0.35104 0.35431 0.35484 0.35832 Eigenvalues --- 0.35950 0.35988 0.35996 0.36012 0.36042 Eigenvalues --- 0.36245 0.36307 0.36412 0.36484 0.37629 Eigenvalues --- 0.38703 0.40141 0.41311 0.42162 0.42917 Eigenvalues --- 0.43628 0.44431 0.45415 0.46098 0.46572 Eigenvalues --- 0.47289 0.47474 0.47664 0.47925 0.48318 Eigenvalues --- 0.48387 0.48895 0.49923 0.50293 0.53093 Eigenvalues --- 0.53286 0.53582 0.54581 0.56971 0.60198 Eigenvalues --- 0.64304 0.66563 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.03389900D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79359 0.47968 -0.18749 0.03293 -0.11073 RFO-DIIS coefs: -0.03404 -0.00690 0.03007 -0.00788 0.01076 Iteration 1 RMS(Cart)= 0.00122257 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27261 0.00000 0.00016 -0.00011 0.00005 3.27266 R2 3.23597 -0.00001 -0.00006 0.00003 -0.00003 3.23594 R3 2.56337 -0.00003 -0.00004 0.00001 -0.00002 2.56334 R4 2.53801 0.00008 -0.00005 0.00010 0.00006 2.53807 R5 2.65316 0.00005 -0.00008 0.00013 0.00005 2.65321 R6 1.83665 -0.00001 -0.00006 0.00003 -0.00002 1.83663 R7 2.54826 -0.00000 0.00008 -0.00007 0.00001 2.54827 R8 2.53848 -0.00006 -0.00001 -0.00005 -0.00005 2.53842 R9 2.72399 0.00008 -0.00002 0.00013 0.00011 2.72410 R10 2.49220 -0.00001 -0.00002 0.00000 -0.00002 2.49218 R11 2.56253 0.00002 0.00006 -0.00001 0.00005 2.56258 R12 2.49012 0.00006 0.00004 0.00002 0.00006 2.49018 R13 2.45903 -0.00002 -0.00002 -0.00000 -0.00002 2.45901 R14 2.60066 0.00003 0.00004 -0.00001 0.00004 2.60070 R15 2.19059 0.00000 0.00003 -0.00003 0.00001 2.19059 R16 2.03585 -0.00000 0.00002 -0.00002 -0.00000 2.03585 R17 2.03572 0.00002 -0.00002 0.00004 0.00003 2.03575 R18 2.92486 0.00002 0.00007 -0.00003 0.00004 2.92490 R19 2.05312 0.00002 -0.00005 0.00008 0.00002 2.05314 R20 2.05500 -0.00001 -0.00005 0.00004 -0.00001 2.05498 R21 2.94918 -0.00001 0.00028 -0.00033 -0.00004 2.94914 R22 2.86672 -0.00007 0.00016 -0.00028 -0.00012 2.86660 R23 2.88951 -0.00001 -0.00002 -0.00000 -0.00002 2.88949 R24 2.83369 -0.00004 0.00011 -0.00019 -0.00007 2.83361 R25 2.05932 0.00000 -0.00008 0.00010 0.00002 2.05934 R26 2.05656 -0.00001 0.00000 -0.00002 -0.00002 2.05654 R27 2.05676 0.00003 -0.00007 0.00012 0.00005 2.05681 R28 2.05703 -0.00001 0.00004 -0.00007 -0.00003 2.05701 R29 2.58382 0.00000 -0.00002 0.00001 -0.00000 2.58382 R30 2.03356 -0.00001 0.00003 -0.00005 -0.00002 2.03353 R31 2.77055 0.00002 -0.00004 0.00007 0.00003 2.77058 R32 2.69715 0.00003 -0.00011 0.00015 0.00004 2.69719 R33 2.64311 -0.00003 0.00010 -0.00013 -0.00004 2.64307 R34 2.64206 -0.00007 0.00015 -0.00023 -0.00008 2.64199 R35 2.60986 0.00006 -0.00007 0.00014 0.00007 2.60993 R36 2.04225 0.00001 -0.00002 0.00003 0.00001 2.04225 R37 2.64300 -0.00008 0.00015 -0.00023 -0.00008 2.64292 R38 2.04128 -0.00001 0.00002 -0.00004 -0.00002 2.04126 R39 2.64061 -0.00004 0.00009 -0.00014 -0.00005 2.64057 R40 2.61223 0.00006 -0.00009 0.00015 0.00006 2.61229 R41 2.04149 -0.00002 0.00003 -0.00007 -0.00003 2.04146 R42 2.04035 -0.00001 -0.00001 -0.00000 -0.00001 2.04034 R43 2.62863 -0.00002 0.00007 -0.00008 -0.00001 2.62862 R44 2.62652 -0.00001 0.00001 -0.00006 -0.00006 2.62646 R45 2.61266 -0.00006 0.00006 -0.00012 -0.00007 2.61260 R46 2.03732 0.00001 -0.00000 0.00002 0.00002 2.03734 R47 2.61204 -0.00000 0.00006 -0.00004 0.00002 2.61205 R48 2.62280 -0.00001 -0.00005 0.00003 -0.00002 2.62277 R49 2.04021 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60834 0.00001 0.00003 -0.00001 0.00002 2.60836 R51 2.04063 -0.00000 -0.00001 0.00001 -0.00000 2.04063 A1 1.56193 -0.00002 0.00007 -0.00013 -0.00006 1.56187 A2 1.85670 -0.00001 -0.00019 0.00024 0.00005 1.85676 A3 1.91569 0.00004 -0.00015 0.00018 0.00003 1.91571 A4 2.12659 -0.00004 0.00001 -0.00014 -0.00014 2.12646 A5 2.23837 0.00000 0.00016 -0.00008 0.00008 2.23845 A6 1.78427 -0.00003 0.00030 -0.00032 -0.00002 1.78425 A7 1.78519 -0.00005 0.00023 -0.00028 -0.00005 1.78514 A8 1.95845 0.00001 -0.00009 0.00011 0.00002 1.95847 A9 2.01212 0.00004 -0.00034 0.00037 0.00003 2.01215 A10 2.12092 -0.00001 0.00018 -0.00015 0.00002 2.12095 A11 2.15012 -0.00003 0.00016 -0.00022 -0.00005 2.15006 A12 1.92749 0.00001 -0.00004 0.00005 0.00001 1.92750 A13 2.13879 -0.00003 -0.00010 -0.00003 -0.00014 2.13865 A14 2.21683 0.00002 0.00014 -0.00001 0.00013 2.21696 A15 1.97205 0.00003 -0.00016 0.00026 0.00010 1.97215 A16 1.87921 -0.00002 0.00030 -0.00028 0.00001 1.87922 A17 1.88490 -0.00002 -0.00011 -0.00003 -0.00015 1.88476 A18 1.93113 -0.00001 0.00003 -0.00004 -0.00001 1.93112 A19 1.89590 0.00001 0.00008 -0.00001 0.00006 1.89597 A20 1.89900 0.00000 -0.00014 0.00011 -0.00003 1.89897 A21 1.91498 -0.00001 0.00005 -0.00001 0.00004 1.91502 A22 1.92800 -0.00001 0.00001 -0.00007 -0.00005 1.92795 A23 1.86668 0.00001 -0.00014 0.00022 0.00008 1.86677 A24 1.90092 0.00004 0.00008 -0.00004 0.00004 1.90096 A25 1.93903 -0.00001 -0.00011 0.00013 0.00002 1.93905 A26 1.91429 -0.00002 0.00009 -0.00023 -0.00014 1.91415 A27 1.94093 0.00003 -0.00019 0.00033 0.00015 1.94107 A28 1.91672 0.00001 0.00013 -0.00014 -0.00002 1.91670 A29 1.87972 -0.00003 0.00016 -0.00031 -0.00015 1.87957 A30 1.91638 -0.00003 0.00018 -0.00015 0.00003 1.91641 A31 1.91213 0.00000 -0.00016 0.00018 0.00002 1.91215 A32 1.89714 0.00001 -0.00012 0.00008 -0.00003 1.89710 A33 1.91746 0.00003 -0.00001 0.00013 0.00013 1.91759 A34 1.92711 0.00001 -0.00011 0.00012 0.00001 1.92712 A35 1.92856 -0.00003 0.00006 -0.00018 -0.00012 1.92844 A36 1.89899 -0.00001 0.00004 -0.00005 -0.00001 1.89898 A37 1.89650 0.00000 0.00004 -0.00001 0.00003 1.89652 A38 1.89460 0.00000 -0.00003 -0.00002 -0.00004 1.89455 A39 1.98559 0.00001 -0.00004 0.00006 0.00003 1.98561 A40 2.15038 -0.00008 -0.00013 -0.00016 -0.00029 2.15009 A41 2.14720 0.00007 0.00016 0.00009 0.00026 2.14746 A42 1.92912 0.00004 -0.00012 0.00021 0.00010 1.92922 A43 2.10638 -0.00002 0.00008 -0.00012 -0.00004 2.10633 A44 2.24753 -0.00002 0.00003 -0.00009 -0.00005 2.24748 A45 1.98963 -0.00004 0.00017 -0.00025 -0.00008 1.98955 A46 2.08516 0.00006 -0.00009 0.00020 0.00012 2.08528 A47 2.20836 -0.00001 -0.00009 0.00005 -0.00004 2.20832 A48 2.11581 0.00001 -0.00006 0.00007 0.00002 2.11582 A49 2.09161 0.00003 -0.00006 0.00012 0.00006 2.09167 A50 2.07577 -0.00004 0.00011 -0.00020 -0.00008 2.07569 A51 2.10826 0.00002 -0.00007 0.00011 0.00005 2.10831 A52 2.09808 -0.00001 0.00010 -0.00013 -0.00004 2.09804 A53 2.07675 -0.00001 -0.00003 0.00002 -0.00001 2.07674 A54 2.09020 0.00001 -0.00008 0.00010 0.00002 2.09023 A55 2.10049 0.00001 -0.00007 0.00010 0.00003 2.10052 A56 2.09247 -0.00002 0.00015 -0.00020 -0.00005 2.09242 A57 2.09366 0.00001 -0.00011 0.00013 0.00002 2.09368 A58 2.09558 0.00002 -0.00006 0.00010 0.00004 2.09563 A59 2.09394 -0.00003 0.00017 -0.00023 -0.00006 2.09387 A60 2.09029 0.00002 -0.00011 0.00014 0.00003 2.09032 A61 2.09251 -0.00002 0.00015 -0.00019 -0.00004 2.09247 A62 2.10038 -0.00000 -0.00004 0.00005 0.00001 2.10039 A63 2.10789 0.00002 -0.00003 0.00006 0.00004 2.10793 A64 2.08161 -0.00002 0.00008 -0.00013 -0.00005 2.08156 A65 2.09366 -0.00000 -0.00005 0.00007 0.00001 2.09367 A66 2.10293 0.00001 0.00000 0.00013 0.00013 2.10306 A67 2.13525 -0.00003 0.00011 -0.00027 -0.00016 2.13509 A68 2.04499 0.00001 -0.00011 0.00014 0.00003 2.04502 A69 2.08957 -0.00001 0.00009 -0.00013 -0.00004 2.08953 A70 2.08976 0.00003 -0.00006 0.00016 0.00010 2.08986 A71 2.10385 -0.00001 -0.00003 -0.00003 -0.00006 2.10379 A72 2.06917 -0.00002 0.00004 -0.00008 -0.00004 2.06913 A73 2.07451 -0.00001 0.00003 -0.00004 -0.00001 2.07450 A74 2.13950 0.00003 -0.00007 0.00012 0.00005 2.13955 A75 2.06317 -0.00001 0.00003 -0.00005 -0.00002 2.06315 A76 2.09886 0.00001 -0.00004 0.00007 0.00003 2.09889 A77 2.12114 -0.00000 0.00001 -0.00001 -0.00001 2.12114 A78 2.07766 -0.00000 -0.00001 -0.00001 -0.00002 2.07764 A79 2.12215 0.00000 -0.00001 0.00002 0.00001 2.12216 A80 2.08337 0.00000 0.00002 -0.00001 0.00000 2.08337 A81 2.07432 0.00000 0.00001 -0.00007 -0.00006 2.07426 A82 2.05720 0.00001 -0.00010 0.00015 0.00005 2.05726 A83 2.15147 -0.00001 0.00008 -0.00007 0.00000 2.15147 A84 3.14073 0.00001 0.00150 -0.00102 0.00048 3.14121 A85 3.14065 0.00009 0.00050 0.00153 0.00203 3.14269 D1 0.00023 0.00000 0.00006 -0.00005 0.00001 0.00025 D2 3.13495 -0.00002 0.00019 -0.00070 -0.00051 3.13443 D3 0.00552 -0.00000 -0.00001 -0.00000 -0.00002 0.00550 D4 -3.11859 -0.00000 0.00010 -0.00014 -0.00004 -3.11863 D5 1.23109 -0.00000 -0.00115 0.00021 -0.00093 1.23016 D6 -0.86485 -0.00004 -0.00129 0.00031 -0.00098 -0.86583 D7 -2.94724 -0.00001 -0.00133 0.00049 -0.00084 -2.94807 D8 0.00627 0.00000 -0.00011 0.00014 0.00003 0.00630 D9 3.07727 -0.00001 0.00009 -0.00045 -0.00036 3.07691 D10 -0.00814 0.00000 0.00012 -0.00017 -0.00004 -0.00818 D11 -3.13729 -0.00002 0.00047 -0.00103 -0.00056 -3.13785 D12 -3.07336 0.00002 -0.00008 0.00048 0.00039 -3.07296 D13 0.08068 -0.00001 0.00026 -0.00039 -0.00013 0.08055 D14 -1.35710 -0.00002 -0.00062 -0.00018 -0.00080 -1.35790 D15 2.78825 -0.00001 -0.00077 -0.00010 -0.00087 2.78738 D16 0.74036 0.00000 -0.00070 -0.00006 -0.00076 0.73960 D17 1.69987 -0.00003 -0.00040 -0.00087 -0.00128 1.69859 D18 -0.43797 -0.00003 -0.00055 -0.00079 -0.00134 -0.43932 D19 -2.48586 -0.00001 -0.00048 -0.00076 -0.00124 -2.48710 D20 -0.00263 -0.00000 0.00007 -0.00008 -0.00001 -0.00263 D21 3.13078 0.00000 -0.00000 0.00004 0.00004 3.13082 D22 -0.00202 0.00000 0.00000 -0.00002 -0.00002 -0.00204 D23 -3.13528 -0.00000 0.00007 -0.00013 -0.00006 -3.13534 D24 0.00598 -0.00000 -0.00007 0.00011 0.00003 0.00602 D25 3.13444 0.00002 -0.00044 0.00102 0.00058 3.13502 D26 -0.00594 -0.00000 -0.00009 0.00009 -0.00001 -0.00595 D27 -3.14067 0.00002 -0.00021 0.00073 0.00052 -3.14015 D28 0.01044 -0.00000 0.00009 -0.00009 -0.00001 0.01043 D29 -3.13959 0.00000 -0.00003 0.00003 0.00001 -3.13958 D30 1.24413 0.00001 -0.00028 0.00015 -0.00013 1.24401 D31 -2.92670 0.00001 -0.00018 0.00004 -0.00014 -2.92684 D32 -0.81631 0.00000 -0.00008 -0.00019 -0.00027 -0.81658 D33 -2.93048 0.00000 0.00001 -0.00006 -0.00005 -2.93053 D34 -0.81813 0.00000 0.00011 -0.00017 -0.00006 -0.81819 D35 1.29226 -0.00000 0.00021 -0.00040 -0.00019 1.29207 D36 -0.84702 0.00001 -0.00009 0.00005 -0.00005 -0.84707 D37 1.26533 0.00001 0.00001 -0.00007 -0.00006 1.26527 D38 -2.90746 0.00001 0.00011 -0.00030 -0.00019 -2.90765 D39 -0.97547 -0.00001 -0.00074 -0.00010 -0.00085 -0.97631 D40 1.14931 -0.00002 -0.00056 -0.00016 -0.00072 1.14858 D41 -3.07071 -0.00001 -0.00054 -0.00032 -0.00086 -3.07157 D42 -3.07983 -0.00001 -0.00087 -0.00002 -0.00090 -3.08072 D43 -0.95506 -0.00002 -0.00068 -0.00009 -0.00077 -0.95583 D44 1.10812 -0.00002 -0.00066 -0.00025 -0.00091 1.10721 D45 1.07787 -0.00001 -0.00085 -0.00001 -0.00086 1.07701 D46 -3.08055 -0.00002 -0.00066 -0.00007 -0.00073 -3.08128 D47 -1.01737 -0.00002 -0.00064 -0.00023 -0.00087 -1.01824 D48 0.08180 0.00000 0.00017 -0.00011 0.00006 0.08186 D49 -3.06587 0.00001 -0.00006 0.00025 0.00019 -3.06569 D50 2.17126 -0.00001 0.00009 0.00009 0.00018 2.17143 D51 -0.97642 0.00000 -0.00015 0.00045 0.00030 -0.97612 D52 -2.00942 0.00002 0.00018 -0.00003 0.00015 -2.00927 D53 1.12609 0.00003 -0.00005 0.00033 0.00027 1.12637 D54 1.01823 0.00001 0.00036 0.00023 0.00059 1.01882 D55 3.11279 0.00002 0.00034 0.00033 0.00067 3.11346 D56 -1.07416 0.00001 0.00027 0.00027 0.00055 -1.07361 D57 -1.10674 -0.00000 0.00020 0.00029 0.00049 -1.10625 D58 0.98782 0.00000 0.00018 0.00039 0.00057 0.98839 D59 3.08405 -0.00001 0.00012 0.00033 0.00045 3.08450 D60 3.09416 -0.00000 0.00033 0.00017 0.00050 3.09466 D61 -1.09447 0.00001 0.00031 0.00027 0.00058 -1.09389 D62 1.00176 -0.00000 0.00025 0.00021 0.00046 1.00223 D63 2.29409 -0.00000 -0.00006 0.00079 0.00073 2.29482 D64 -0.85501 -0.00002 0.00007 0.00008 0.00015 -0.85485 D65 -1.84971 0.00002 -0.00009 0.00102 0.00092 -1.84879 D66 1.28437 0.00001 0.00004 0.00031 0.00035 1.28472 D67 0.24174 0.00001 -0.00025 0.00120 0.00094 0.24268 D68 -2.90737 -0.00000 -0.00012 0.00049 0.00037 -2.90700 D69 -0.01008 0.00000 -0.00004 0.00005 0.00002 -0.01006 D70 3.14066 -0.00000 0.00008 -0.00009 -0.00000 3.14066 D71 3.11223 0.00000 -0.00017 0.00021 0.00004 3.11227 D72 -0.02022 0.00000 -0.00005 0.00007 0.00002 -0.02020 D73 2.93598 0.00001 -0.00011 0.00067 0.00056 2.93654 D74 -0.20469 0.00001 -0.00015 0.00063 0.00048 -0.20421 D75 -0.21521 0.00002 -0.00023 0.00081 0.00058 -0.21463 D76 2.92730 0.00001 -0.00027 0.00077 0.00050 2.92780 D77 3.13643 -0.00000 -0.00006 -0.00005 -0.00011 3.13632 D78 -0.01998 -0.00000 0.00003 -0.00012 -0.00009 -0.02007 D79 -0.00607 -0.00000 -0.00002 -0.00001 -0.00003 -0.00610 D80 3.12071 -0.00000 0.00007 -0.00008 -0.00001 3.12070 D81 -3.13939 0.00001 0.00002 0.00014 0.00016 -3.13922 D82 -0.00459 0.00000 0.00002 0.00005 0.00007 -0.00452 D83 0.00310 0.00000 -0.00002 0.00010 0.00008 0.00319 D84 3.13790 -0.00000 -0.00002 0.00001 -0.00001 3.13789 D85 0.00491 -0.00000 0.00005 -0.00007 -0.00002 0.00489 D86 3.13876 -0.00000 0.00006 -0.00006 -0.00000 3.13876 D87 -3.12204 -0.00000 -0.00004 -0.00000 -0.00004 -3.12208 D88 0.01181 -0.00000 -0.00002 0.00000 -0.00002 0.01178 D89 3.13848 -0.00000 0.00000 -0.00004 -0.00004 3.13844 D90 -0.00075 -0.00000 -0.00004 0.00006 0.00002 -0.00073 D91 0.00460 -0.00000 -0.00001 -0.00005 -0.00006 0.00454 D92 -3.13463 -0.00000 -0.00005 0.00005 -0.00000 -3.13463 D93 -3.14140 0.00001 -0.00004 0.00013 0.00009 -3.14131 D94 0.00270 0.00000 -0.00000 0.00008 0.00007 0.00277 D95 -0.00217 0.00000 0.00000 0.00003 0.00004 -0.00214 D96 -3.14126 0.00000 0.00004 -0.00002 0.00001 -3.14125 D97 0.00096 -0.00000 0.00003 -0.00011 -0.00009 0.00088 D98 -3.13378 -0.00000 0.00003 -0.00002 0.00001 -3.13378 D99 3.14004 -0.00000 -0.00001 -0.00006 -0.00006 3.13997 D100 0.00529 0.00000 -0.00001 0.00004 0.00003 0.00532 D101 3.13378 0.00000 -0.00013 0.00020 0.00007 3.13385 D102 -0.01093 0.00000 0.00002 0.00005 0.00008 -0.01085 D103 -0.00204 -0.00001 0.00009 -0.00013 -0.00005 -0.00209 D104 3.13644 -0.00000 0.00024 -0.00028 -0.00004 3.13640 D105 0.02906 0.00000 0.00043 -0.00046 -0.00004 0.02902 D106 -3.13427 0.00000 -0.00000 0.00007 0.00006 -3.13421 D107 -3.11842 0.00001 0.00020 -0.00012 0.00008 -3.11834 D108 0.00143 0.00001 -0.00023 0.00041 0.00018 0.00161 D109 -3.14121 -0.00000 -0.00002 -0.00002 -0.00004 -3.14125 D110 -0.00083 -0.00000 0.00011 -0.00024 -0.00013 -0.00097 D111 0.00353 -0.00000 -0.00018 0.00012 -0.00005 0.00348 D112 -3.13928 -0.00001 -0.00005 -0.00009 -0.00014 -3.13943 D113 -3.13849 0.00000 -0.00004 0.00013 0.00009 -3.13839 D114 -0.00195 -0.00000 0.00009 -0.00010 -0.00001 -0.00196 D115 0.00433 0.00001 -0.00016 0.00035 0.00018 0.00451 D116 3.14086 0.00000 -0.00003 0.00011 0.00008 3.14094 D117 -0.00483 -0.00000 0.00003 -0.00008 -0.00005 -0.00488 D118 3.13352 -0.00001 0.00007 -0.00019 -0.00012 3.13340 D119 -3.14129 0.00000 -0.00010 0.00016 0.00005 -3.14124 D120 -0.00295 -0.00000 -0.00006 0.00005 -0.00001 -0.00296 D121 3.12211 -0.00001 -0.00025 0.00022 -0.00003 3.12208 D122 0.00206 -0.00001 0.00017 -0.00031 -0.00013 0.00193 D123 -0.01630 -0.00000 -0.00030 0.00033 0.00003 -0.01627 D124 -3.13636 -0.00000 0.00013 -0.00020 -0.00007 -3.13643 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.006991 0.000006 NO RMS Displacement 0.001223 0.000004 NO Predicted change in Energy=-4.874810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900027 8.104302 6.704070 2 9 0 -1.707827 11.023715 3.032229 3 9 0 2.320133 9.184997 -0.077276 4 8 0 1.180101 8.318317 4.485770 5 7 0 1.077995 11.285562 4.983458 6 7 0 2.359938 11.072845 5.343718 7 7 0 2.162346 13.021677 4.217216 8 7 0 -0.478638 7.324275 6.510882 9 7 0 3.570821 4.006978 12.030242 10 6 0 2.966100 12.140945 4.863115 11 6 0 0.981562 12.444202 4.310671 12 6 0 0.045039 10.312963 5.238541 13 6 0 0.064398 9.133411 4.236577 14 6 0 -1.255111 8.314915 4.393071 15 6 0 -1.253738 7.084197 3.485693 16 6 0 -1.424943 7.892503 5.821768 17 6 0 -2.168505 7.378009 8.071418 18 6 0 -0.875655 7.029147 7.795127 19 6 0 2.817024 4.520068 11.314489 20 6 0 0.069964 6.386479 8.712902 21 6 0 -0.200408 6.289196 10.081720 22 6 0 0.693929 5.676401 10.937361 23 6 0 1.888007 5.150809 10.433440 24 6 0 2.171590 5.246280 9.068526 25 6 0 1.267500 5.858757 8.220925 26 6 0 0.190214 9.631377 2.809233 27 6 0 1.221380 9.179544 1.992263 28 6 0 1.315485 9.636996 0.691009 29 6 0 0.416631 10.538065 0.151823 30 6 0 -0.614020 10.999279 0.958880 31 6 0 -0.705157 10.539883 2.257280 32 1 0 4.025152 12.292437 4.989951 33 1 0 0.045437 12.816384 3.929014 34 1 0 1.005409 7.864175 5.327098 35 1 0 -2.084078 8.967855 4.120954 36 1 0 -2.725130 7.235669 8.981309 37 1 0 -1.110811 6.707144 10.487218 38 1 0 0.479019 5.607584 11.993714 39 1 0 3.094169 4.839567 8.680630 40 1 0 1.480167 5.927809 7.164630 41 1 0 1.942305 8.477784 2.379719 42 1 0 0.526187 10.870786 -0.869400 43 1 0 -1.342108 11.709438 0.596054 44 1 0 -0.910164 10.829497 5.203752 45 1 0 0.194431 9.919526 6.241255 46 1 0 -0.400050 6.451766 3.721472 47 1 0 -2.166479 6.508095 3.625906 48 1 0 -1.188941 7.381407 2.440539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840117 0.000000 3 F 8.625812 5.410579 0.000000 4 O 4.649098 4.215696 4.782488 0.000000 5 N 5.376391 3.411255 5.618390 3.010426 0.000000 6 N 6.191126 4.678900 5.740446 3.116972 1.348486 7 N 7.482823 4.513789 5.760874 4.812330 2.185644 8 N 2.551253 5.224728 7.395893 2.800110 4.521938 9 N 9.328882 12.572309 13.227551 9.012339 10.433079 10 C 7.354934 5.142562 5.793304 4.236115 2.076320 11 C 6.295222 3.299244 5.627457 4.134369 1.343275 12 C 3.962244 2.906117 5.891202 2.415294 1.441532 13 C 3.991917 2.857356 4.868298 1.404019 2.493385 14 C 2.844438 3.065035 5.789940 2.436978 3.823177 15 C 3.756173 3.991444 5.466321 2.906334 5.033065 16 C 1.731816 4.203099 7.105974 2.958457 4.298873 17 C 1.712386 6.236732 9.477041 4.995420 5.945101 18 C 2.538591 6.271704 8.765585 4.103649 5.462536 19 C 8.172354 11.461568 12.319934 7.983585 9.427518 20 C 3.975823 7.545498 9.495377 4.778394 6.239061 21 C 4.689464 8.624575 10.860202 6.110466 7.251914 22 C 6.060691 9.841407 11.673774 6.988498 8.188965 23 C 6.749562 10.109350 11.266612 6.775619 8.245824 24 C 6.283330 9.212248 9.958978 5.605543 7.372696 25 C 4.971076 7.902652 9.001780 4.473081 6.321970 26 C 5.201087 2.364507 3.614933 2.348357 2.872584 27 C 6.351636 3.614243 2.343134 2.638370 3.661027 28 C 7.501773 4.067520 1.343087 4.019633 4.604269 29 C 7.736625 3.611914 2.346614 4.928820 4.933645 30 C 6.827440 2.344310 3.602012 4.779684 4.375169 31 C 5.524804 1.356462 4.054410 3.668204 3.341813 32 H 8.272653 6.189457 6.183855 4.913466 3.114414 33 H 6.211314 2.663048 5.866138 4.672264 2.126369 34 H 4.148029 4.755078 5.716671 0.971903 3.439367 35 H 2.843235 2.356575 6.088461 3.348112 4.014272 36 H 2.443548 7.125710 10.550475 6.052506 6.844574 37 H 4.411978 8.635165 11.380671 6.622805 7.486265 38 H 6.755137 10.696961 12.723851 8.013040 9.041122 39 H 7.106030 9.654392 9.807284 5.776003 7.699668 40 H 4.912772 7.294402 7.984988 3.602896 5.798687 41 H 6.502898 4.497889 2.584517 2.245403 3.925571 42 H 8.760698 4.498546 2.586036 5.968295 5.893427 43 H 7.261680 2.557131 4.498687 5.743791 5.028508 44 H 3.692858 2.321529 6.405345 3.345255 2.051658 45 H 3.617307 3.890459 6.706861 2.572381 2.056403 46 H 4.228079 4.805003 5.412988 2.562234 5.209876 47 H 3.544160 4.577514 6.403831 3.900753 5.932432 48 H 4.650602 3.726358 4.680377 3.266976 5.181493 6 7 8 9 10 6 N 0.000000 7 N 2.259644 0.000000 8 N 4.844746 6.685513 0.000000 9 N 9.803180 12.012160 7.606964 0.000000 10 C 1.318806 1.356058 6.146679 10.857938 0.000000 11 C 2.201755 1.317749 5.760795 11.725305 2.082198 12 C 2.438697 3.586534 3.290189 9.915835 3.466275 13 C 3.202604 4.418187 2.956404 9.965768 4.225836 14 C 4.645265 5.819239 2.463616 10.008712 5.716474 15 C 5.693876 6.889007 3.132122 10.283724 6.728672 16 C 4.966733 6.461552 1.301251 8.865670 6.184621 17 C 6.449726 8.090867 2.300829 7.744417 7.703437 18 C 5.729744 7.611919 1.376229 6.844038 7.034647 19 C 8.876820 11.094018 6.465262 1.159212 9.986001 20 C 6.209461 8.283423 2.455466 5.377989 7.504821 21 C 7.203287 9.235871 3.728228 4.819484 8.455979 22 C 7.948965 10.063283 4.866633 3.501124 9.156940 23 C 7.822947 10.033307 5.070643 2.586502 9.002933 24 C 6.917986 9.164720 4.228866 3.502211 8.114994 25 C 6.054623 8.254565 2.849734 4.821336 7.322978 26 C 3.634439 4.167236 4.412742 11.317658 4.268713 27 C 4.014119 4.538482 5.172041 11.534138 4.478363 28 C 4.979984 4.960582 6.514482 12.859310 5.138168 29 C 5.569399 5.073783 7.181058 13.917646 5.591538 30 C 5.298739 4.734454 6.659483 13.747008 5.418829 31 C 4.382346 4.268867 5.337094 12.508942 4.778274 32 H 2.094157 2.144517 6.876045 10.882139 1.077325 33 H 3.224628 2.146278 6.091302 12.476533 3.139910 34 H 3.482900 5.400941 1.973634 8.148095 4.727616 35 H 5.067091 5.871529 3.315200 10.915357 6.010291 36 H 7.335796 8.947731 3.340297 7.704508 8.568042 37 H 7.586900 9.481551 4.073296 5.620454 8.819180 38 H 8.810754 10.875490 5.824567 3.481740 9.985781 39 H 7.108294 9.366818 4.862770 3.484293 8.240143 40 H 5.528211 7.712041 2.492874 5.633348 6.790290 41 H 3.961572 4.906300 4.925247 10.759775 4.542485 42 H 6.481226 5.759949 8.249604 14.925897 6.358318 43 H 6.053983 5.207302 7.413531 14.635759 6.079036 44 H 3.282130 3.901182 3.765818 10.640816 4.106258 45 H 2.612497 4.194373 2.694633 8.937035 3.810003 46 H 5.621707 7.069326 2.923741 9.527879 6.708284 47 H 6.654042 7.843158 3.440647 10.478791 7.720302 48 H 5.886400 6.797084 4.132250 11.225174 6.766569 11 12 13 14 15 11 C 0.000000 12 C 2.506032 0.000000 13 C 3.436280 1.547789 0.000000 14 C 4.696861 2.529309 1.560618 0.000000 15 C 5.865731 3.896694 2.549624 1.529052 0.000000 16 C 5.365878 2.891302 2.504161 1.499484 2.477886 17 C 7.052124 4.641005 4.772138 3.904142 4.685297 18 C 6.701754 4.262306 4.239682 3.656661 4.326338 19 C 10.733792 8.840740 8.885760 8.881958 9.188902 20 C 7.543649 5.243003 5.251966 4.912803 5.437160 21 C 8.519751 6.301375 6.505796 6.129981 6.726746 22 C 9.476226 7.375318 7.566223 7.320399 7.829601 23 C 9.565747 7.551909 7.588661 7.508449 7.866368 24 C 8.709961 6.697931 6.549639 6.558863 6.802855 25 C 7.664197 5.498088 5.295832 5.200840 5.502796 26 C 3.285199 2.527285 1.516941 2.516064 3.005116 27 C 4.011299 3.634107 2.525407 3.555906 3.570297 28 C 4.592806 4.769802 3.793398 4.696927 4.574707 29 C 4.609613 5.105238 4.333859 5.072011 5.082718 30 C 3.983489 4.384163 3.832102 4.405732 4.703391 31 C 3.269230 3.082564 2.547154 3.132816 3.708328 32 H 3.122162 4.452125 5.121972 6.637630 7.566719 33 H 1.077270 2.825240 3.695842 4.708503 5.894265 34 H 4.691518 2.631865 1.919817 2.487071 3.017099 35 H 4.638871 2.755259 2.157944 1.089754 2.154341 36 H 7.917274 5.581387 5.821973 4.937373 5.691198 37 H 8.685712 6.471981 6.807232 6.304315 7.013128 38 H 10.296652 8.243864 8.530917 8.252674 8.807341 39 H 9.021647 7.148653 6.882312 7.026909 7.136528 40 H 7.131414 4.999899 4.566594 4.567446 4.727161 41 H 4.514873 3.891062 2.721085 3.782008 3.657862 42 H 5.432876 6.152203 5.413198 6.115480 6.039306 43 H 4.442714 5.042520 4.676279 5.093888 5.454418 44 H 2.642630 1.086476 2.182179 2.664454 4.134856 45 H 3.274251 1.087450 2.157226 2.844598 4.210630 46 H 6.177807 4.172342 2.769885 2.157196 1.088276 47 H 6.753994 4.687049 3.498859 2.164194 1.088417 48 H 5.817248 4.236218 2.804662 2.165225 1.088522 16 17 18 19 20 16 C 0.000000 17 C 2.424565 0.000000 18 C 2.222891 1.367298 0.000000 19 C 7.716060 6.598548 5.684828 0.000000 20 C 3.586294 2.530885 1.466127 4.218778 0.000000 21 C 4.713520 3.016659 2.496396 3.708697 1.398652 22 C 5.964060 4.393475 3.763927 2.446807 2.416973 23 C 6.305556 5.195657 4.257543 1.427290 2.791489 24 C 5.520777 4.937096 3.753114 2.447105 2.417303 25 C 4.140208 3.759868 2.478755 3.709887 1.398078 26 C 3.835073 6.191270 5.724231 10.264745 6.737739 27 C 4.829557 7.189784 6.534141 10.543278 7.368444 28 C 6.072717 8.468273 7.878481 11.886795 8.744595 29 C 6.522168 8.910044 8.508972 12.906715 9.520920 30 C 5.827292 8.131311 7.909783 12.688218 9.048238 31 C 4.498032 6.778130 6.559122 11.431403 7.715350 32 H 7.053714 8.485778 7.719401 10.093022 8.023977 33 H 5.476235 7.185887 7.020495 11.447961 8.014353 34 H 2.480345 4.223906 3.213540 7.093226 3.810815 35 H 2.117454 4.259214 4.326479 9.774997 5.691167 36 H 3.479168 1.076100 2.206861 6.598007 2.933550 37 H 4.823917 2.721188 2.721459 4.571168 2.155286 38 H 6.851192 5.052543 4.635096 2.666516 3.396724 39 H 6.157587 5.874569 4.619294 2.667602 3.397027 40 H 3.755391 4.029659 2.675886 4.581512 2.143874 41 H 4.850631 7.106596 6.274240 9.811155 6.927367 42 H 7.579499 9.969909 9.581095 13.929347 10.589507 43 H 6.471782 8.679015 8.599382 13.559878 9.808724 44 H 3.045140 4.660440 4.599899 9.541590 5.745885 45 H 2.628149 3.923299 3.451650 7.859379 4.313577 46 H 2.745428 4.786167 4.141767 8.469648 5.013936 47 H 2.699680 4.529828 4.395467 9.375600 5.558237 48 H 3.427774 5.715450 5.375300 10.148006 6.474354 21 22 23 24 25 21 C 0.000000 22 C 1.381114 0.000000 23 C 2.404393 1.398572 0.000000 24 C 2.782195 2.420956 1.397328 0.000000 25 C 2.408856 2.782312 2.404463 1.382366 0.000000 26 C 8.013228 9.053288 9.004805 7.895168 6.684281 27 C 8.707176 9.621070 9.377024 8.151501 7.058752 28 C 10.084203 11.002744 10.740978 9.497057 8.424786 29 C 10.818340 11.833871 11.700390 10.516200 9.366445 30 C 10.275318 11.384807 11.411924 10.325840 9.094084 31 C 8.918799 10.047621 10.129965 9.093458 7.833860 32 H 8.934225 9.499508 9.230483 8.349778 7.709479 33 H 8.973317 10.025808 10.220746 9.393699 8.265743 34 H 5.151794 6.029794 5.849449 4.712922 3.530527 35 H 6.801041 8.063150 8.378232 7.512609 6.140791 36 H 2.912205 4.236440 5.266532 5.286127 4.291289 37 H 1.080715 2.126534 3.379050 3.862767 3.392965 38 H 2.140546 1.080187 2.151359 3.398833 3.862477 39 H 3.862475 3.399158 2.150358 1.080292 2.141681 40 H 3.385904 3.861977 3.384550 2.137140 1.079700 41 H 8.288664 9.090622 8.714019 7.432047 6.436951 42 H 11.893104 12.899975 12.740756 11.537105 10.406919 43 H 10.984552 12.144366 12.256567 11.220574 9.958875 44 H 6.701691 7.874121 8.211388 7.456943 6.209171 45 H 5.299468 6.348780 6.571397 5.808773 4.643318 46 H 6.365457 7.339417 7.209592 6.054545 4.835024 47 H 6.752103 7.895000 8.038881 7.073411 5.773045 48 H 7.781888 8.868384 8.850404 7.731892 6.462618 26 27 28 29 30 26 C 0.000000 27 C 1.391005 0.000000 28 C 2.398570 1.382526 0.000000 29 C 2.816944 2.424957 1.382239 0.000000 30 C 2.437571 2.783524 2.377090 1.387912 0.000000 31 C 1.389865 2.373246 2.711347 2.385657 1.380287 32 H 5.152040 5.151444 5.733635 6.285438 6.280422 33 H 3.379222 4.284910 4.712347 4.426703 3.543791 34 H 3.182325 3.591374 4.973164 5.854897 5.615403 35 H 2.708003 3.937282 4.875377 4.947030 4.035649 36 H 7.234167 8.258351 9.530058 9.936614 9.109385 37 H 8.318369 9.149653 10.508885 11.127868 10.462239 38 H 10.031401 10.646080 12.028590 12.827467 12.330153 39 H 8.115892 8.190055 9.487523 10.601068 10.550741 40 H 5.860877 6.115075 7.462772 8.459612 8.283523 41 H 2.141281 1.078111 2.142060 3.396464 3.861544 42 H 3.896325 3.395983 2.140118 1.079630 2.158516 43 H 3.400664 3.862802 3.371474 2.159310 1.079853 44 H 2.894830 4.192790 5.171114 5.231377 4.258575 45 H 3.444100 4.433524 5.669376 6.124798 5.451876 46 H 3.360137 3.613859 4.719370 5.487003 5.325182 47 H 3.996980 4.613353 5.525189 5.914589 5.449210 48 H 2.664652 3.040378 3.797458 4.216701 3.951562 31 32 33 34 35 31 C 0.000000 32 H 5.737139 0.000000 33 H 2.922421 4.151895 0.000000 34 H 4.416925 5.370477 5.234555 0.000000 35 H 2.801067 7.009329 4.402596 3.495400 0.000000 36 H 7.759554 9.331031 8.021602 5.259771 5.199467 37 H 9.087702 9.369822 9.037133 5.695959 6.825495 38 H 10.978524 10.310917 10.825626 7.057836 8.935392 39 H 9.390842 8.368579 9.772524 4.975676 8.040376 40 H 7.080180 7.191292 7.744684 2.711353 5.586563 41 H 3.358020 5.069827 4.982156 3.152988 4.414049 42 H 3.376660 6.971072 5.200120 6.904053 5.944599 43 H 2.129141 6.960870 3.776141 6.532968 4.526779 44 H 2.967760 5.152014 2.546734 3.532388 2.452801 45 H 4.131121 4.676633 3.709508 2.391199 3.254683 46 H 4.353119 7.436726 6.383565 2.558955 3.053889 47 H 4.501546 8.582280 6.691709 3.846282 2.510435 48 H 3.200563 7.602927 5.768729 3.657932 2.478282 36 37 38 39 40 36 H 0.000000 37 H 2.270050 0.000000 38 H 4.689543 2.450739 0.000000 39 H 6.300472 4.943022 4.290149 0.000000 40 H 4.763962 4.284871 4.942154 2.467292 0.000000 41 H 8.179779 8.842411 10.139435 7.366471 5.441628 42 H 10.991888 12.206083 13.898317 11.583316 9.480967 43 H 9.604159 11.086550 13.055872 11.499394 9.194492 44 H 5.520836 6.704407 8.677660 8.000164 5.795280 45 H 4.820251 5.481903 7.194763 6.337587 4.294128 46 H 5.803997 6.807770 8.361543 6.277102 3.957915 47 H 5.433396 6.944902 8.822120 7.483893 5.114424 48 H 6.720326 8.075258 9.858585 7.984030 5.617306 41 42 43 44 45 41 H 0.000000 42 H 4.276520 0.000000 43 H 4.940894 2.518218 0.000000 44 H 4.652128 6.240832 4.710813 0.000000 45 H 4.477181 7.181669 6.118255 1.767651 0.000000 46 H 3.375156 6.439080 6.188605 4.649935 4.327595 47 H 4.723851 6.818453 6.075654 4.768904 4.904265 48 H 3.318199 5.106185 4.707169 4.427458 4.775062 46 47 48 46 H 0.000000 47 H 1.769909 0.000000 48 H 1.768437 1.767300 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390625 0.0703703 0.0657299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3869951253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3471512328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000936 -0.000120 0.000039 Rot= 1.000000 -0.000001 -0.000015 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2698 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598182 A.U. after 7 cycles NFock= 7 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 -0.000018362 -0.000003506 0.000001629 2 9 0.000007695 0.000018299 -0.000024101 3 9 0.000040655 -0.000019328 -0.000029594 4 8 0.000033765 -0.000014775 -0.000022170 5 7 0.000023427 0.000112342 -0.000013040 6 7 0.000020570 -0.000035973 0.000023889 7 7 0.000050958 0.000042354 -0.000022600 8 7 -0.000046886 0.000017358 -0.000009710 9 7 -0.000005075 0.000020362 0.000006502 10 6 -0.000037307 -0.000029450 0.000002269 11 6 -0.000008361 -0.000051065 0.000025160 12 6 -0.000021235 -0.000066721 0.000001439 13 6 -0.000078545 0.000074812 -0.000033010 14 6 -0.000001448 -0.000015478 -0.000016795 15 6 0.000009804 0.000012873 0.000017742 16 6 0.000078860 -0.000022010 -0.000004250 17 6 0.000000563 0.000011558 -0.000016947 18 6 0.000009912 -0.000020853 0.000025233 19 6 0.000011951 -0.000062907 -0.000014939 20 6 0.000008830 -0.000001246 -0.000008451 21 6 -0.000004959 -0.000007672 -0.000031504 22 6 0.000031829 -0.000013189 -0.000006852 23 6 -0.000029046 0.000029695 0.000007935 24 6 0.000009716 -0.000011896 0.000022417 25 6 -0.000038975 0.000024558 0.000014772 26 6 0.000026798 -0.000039799 0.000012432 27 6 0.000000603 0.000004283 -0.000000504 28 6 -0.000065558 0.000023928 0.000073484 29 6 0.000013771 -0.000004730 -0.000018920 30 6 0.000001829 -0.000000675 -0.000004600 31 6 -0.000014736 0.000011853 0.000023290 32 1 0.000002044 0.000001185 -0.000001545 33 1 -0.000003338 -0.000012581 -0.000005771 34 1 -0.000004768 0.000005024 0.000002114 35 1 0.000003324 0.000008088 0.000013720 36 1 0.000002118 0.000010958 -0.000002261 37 1 -0.000002311 -0.000000458 0.000003127 38 1 0.000002500 -0.000001801 -0.000005209 39 1 -0.000010086 -0.000001700 0.000002210 40 1 -0.000001545 -0.000002007 -0.000001031 41 1 0.000007789 -0.000008373 -0.000007253 42 1 -0.000004681 0.000002651 0.000005669 43 1 0.000002631 0.000004299 0.000000326 44 1 0.000007347 0.000009346 0.000019676 45 1 0.000022323 0.000002171 -0.000007893 46 1 -0.000011975 -0.000002325 -0.000002146 47 1 -0.000017244 -0.000003319 -0.000001115 48 1 -0.000005171 0.000005839 0.000007179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112342 RMS 0.000025151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060683 RMS 0.000014192 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= -4.89D-07 DEPred=-4.87D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.41D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00370 0.00433 0.00638 0.00786 Eigenvalues --- 0.01081 0.01159 0.01352 0.01667 0.01708 Eigenvalues --- 0.01827 0.01844 0.01871 0.02111 0.02121 Eigenvalues --- 0.02141 0.02183 0.02191 0.02224 0.02227 Eigenvalues --- 0.02230 0.02245 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02296 0.02301 0.02315 0.02317 Eigenvalues --- 0.02327 0.02394 0.02485 0.02535 0.02579 Eigenvalues --- 0.03716 0.04458 0.04833 0.05042 0.05353 Eigenvalues --- 0.05464 0.05634 0.05712 0.05939 0.06583 Eigenvalues --- 0.07140 0.07983 0.08601 0.09627 0.12769 Eigenvalues --- 0.15751 0.15846 0.15887 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16010 0.16072 0.16212 0.16971 Eigenvalues --- 0.18997 0.19450 0.21053 0.22028 0.22416 Eigenvalues --- 0.22535 0.22921 0.23444 0.23503 0.23782 Eigenvalues --- 0.23912 0.24397 0.24595 0.24989 0.24998 Eigenvalues --- 0.25003 0.25096 0.25632 0.26171 0.26775 Eigenvalues --- 0.29314 0.29506 0.30008 0.30595 0.31078 Eigenvalues --- 0.33330 0.33836 0.34848 0.34952 0.35028 Eigenvalues --- 0.35054 0.35093 0.35318 0.35822 0.35923 Eigenvalues --- 0.35952 0.35972 0.35997 0.36018 0.36095 Eigenvalues --- 0.36277 0.36348 0.36465 0.36581 0.37612 Eigenvalues --- 0.38787 0.40004 0.41262 0.42157 0.42917 Eigenvalues --- 0.43537 0.44679 0.45676 0.46098 0.46513 Eigenvalues --- 0.47242 0.47300 0.47542 0.47857 0.48362 Eigenvalues --- 0.48803 0.49127 0.49935 0.50082 0.52944 Eigenvalues --- 0.53141 0.53597 0.54553 0.56676 0.60195 Eigenvalues --- 0.64360 0.66614 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.04399725D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64538 -0.12501 -0.64299 -0.01496 0.11773 RFO-DIIS coefs: -0.03507 -0.00493 0.05212 0.01143 -0.00370 Iteration 1 RMS(Cart)= 0.00181886 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27266 0.00001 0.00006 0.00002 0.00008 3.27274 R2 3.23594 -0.00001 -0.00008 0.00001 -0.00007 3.23587 R3 2.56334 -0.00001 -0.00009 0.00005 -0.00004 2.56330 R4 2.53807 0.00005 0.00010 -0.00002 0.00008 2.53814 R5 2.65321 0.00003 0.00010 -0.00007 0.00003 2.65324 R6 1.83663 0.00000 0.00001 -0.00005 -0.00003 1.83660 R7 2.54827 0.00000 -0.00000 0.00002 0.00002 2.54829 R8 2.53842 -0.00004 -0.00008 0.00000 -0.00008 2.53835 R9 2.72410 0.00004 0.00017 -0.00004 0.00013 2.72423 R10 2.49218 -0.00000 -0.00003 0.00001 -0.00002 2.49216 R11 2.56258 0.00001 0.00009 -0.00003 0.00006 2.56264 R12 2.49018 0.00003 0.00009 -0.00001 0.00008 2.49026 R13 2.45901 -0.00002 0.00000 -0.00004 -0.00004 2.45897 R14 2.60070 0.00002 0.00006 0.00000 0.00007 2.60076 R15 2.19059 -0.00001 0.00004 -0.00003 0.00001 2.19060 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00001 0.00002 0.00000 0.00002 2.03577 R18 2.92490 -0.00000 0.00008 -0.00002 0.00006 2.92496 R19 2.05314 -0.00000 -0.00001 0.00000 -0.00000 2.05314 R20 2.05498 -0.00001 -0.00003 0.00001 -0.00002 2.05496 R21 2.94914 0.00000 0.00003 0.00003 0.00006 2.94920 R22 2.86660 -0.00003 -0.00012 0.00002 -0.00010 2.86651 R23 2.88949 -0.00001 -0.00002 -0.00004 -0.00006 2.88943 R24 2.83361 -0.00000 -0.00005 0.00002 -0.00004 2.83358 R25 2.05934 -0.00000 -0.00000 -0.00001 -0.00002 2.05932 R26 2.05654 -0.00000 -0.00002 -0.00001 -0.00002 2.05652 R27 2.05681 0.00002 0.00002 0.00002 0.00004 2.05685 R28 2.05701 -0.00001 -0.00002 0.00000 -0.00002 2.05699 R29 2.58382 -0.00000 0.00000 -0.00000 0.00000 2.58382 R30 2.03353 -0.00000 -0.00002 0.00000 -0.00002 2.03351 R31 2.77058 -0.00000 0.00005 -0.00003 0.00002 2.77060 R32 2.69719 0.00002 -0.00004 0.00006 0.00002 2.69721 R33 2.64307 -0.00001 0.00003 -0.00004 -0.00001 2.64306 R34 2.64199 -0.00003 -0.00000 -0.00005 -0.00006 2.64193 R35 2.60993 0.00002 0.00005 -0.00001 0.00004 2.60997 R36 2.04225 0.00000 -0.00002 0.00002 -0.00000 2.04225 R37 2.64292 -0.00003 -0.00003 -0.00003 -0.00006 2.64286 R38 2.04126 -0.00000 -0.00003 0.00001 -0.00002 2.04124 R39 2.64057 -0.00002 -0.00001 -0.00003 -0.00004 2.64053 R40 2.61229 0.00002 0.00005 -0.00000 0.00005 2.61234 R41 2.04146 -0.00001 -0.00003 0.00000 -0.00003 2.04143 R42 2.04034 0.00000 -0.00003 0.00001 -0.00001 2.04032 R43 2.62862 -0.00001 0.00004 -0.00004 -0.00000 2.62862 R44 2.62646 0.00003 -0.00014 0.00015 0.00001 2.62648 R45 2.61260 -0.00003 -0.00005 -0.00002 -0.00007 2.61252 R46 2.03734 0.00001 0.00001 0.00001 0.00003 2.03736 R47 2.61205 -0.00001 0.00006 -0.00005 0.00001 2.61207 R48 2.62277 -0.00000 -0.00004 0.00000 -0.00004 2.62274 R49 2.04021 -0.00000 0.00001 -0.00001 -0.00001 2.04020 R50 2.60836 0.00001 0.00004 -0.00001 0.00004 2.60840 R51 2.04063 0.00000 -0.00001 0.00001 -0.00000 2.04062 A1 1.56187 -0.00000 -0.00006 0.00003 -0.00003 1.56184 A2 1.85676 -0.00001 0.00004 -0.00008 -0.00004 1.85672 A3 1.91571 0.00003 0.00005 -0.00001 0.00004 1.91575 A4 2.12646 -0.00003 -0.00015 -0.00001 -0.00017 2.12629 A5 2.23845 0.00000 0.00008 0.00002 0.00010 2.23855 A6 1.78425 -0.00003 -0.00003 0.00001 -0.00002 1.78423 A7 1.78514 -0.00003 -0.00008 0.00003 -0.00005 1.78509 A8 1.95847 0.00001 -0.00002 0.00004 0.00002 1.95849 A9 2.01215 0.00003 0.00004 -0.00002 0.00002 2.01217 A10 2.12095 -0.00001 0.00001 0.00003 0.00004 2.12099 A11 2.15006 -0.00002 -0.00005 -0.00001 -0.00006 2.15000 A12 1.92750 0.00000 0.00001 -0.00001 0.00001 1.92751 A13 2.13865 -0.00001 -0.00016 -0.00001 -0.00017 2.13849 A14 2.21696 0.00001 0.00015 0.00002 0.00016 2.21713 A15 1.97215 0.00000 0.00000 0.00006 0.00006 1.97222 A16 1.87922 -0.00001 -0.00003 0.00010 0.00007 1.87929 A17 1.88476 -0.00001 -0.00004 -0.00018 -0.00022 1.88454 A18 1.93112 0.00001 -0.00002 0.00010 0.00008 1.93121 A19 1.89597 0.00000 0.00020 -0.00015 0.00005 1.89602 A20 1.89897 0.00000 -0.00012 0.00006 -0.00006 1.89890 A21 1.91502 -0.00000 0.00019 -0.00022 -0.00003 1.91499 A22 1.92795 0.00000 0.00004 -0.00019 -0.00015 1.92780 A23 1.86677 -0.00003 0.00034 -0.00057 -0.00022 1.86654 A24 1.90096 0.00000 -0.00004 0.00019 0.00015 1.90111 A25 1.93905 0.00002 -0.00025 0.00044 0.00019 1.93923 A26 1.91415 0.00001 -0.00028 0.00034 0.00006 1.91422 A27 1.94107 0.00001 0.00011 -0.00000 0.00011 1.94119 A28 1.91670 0.00002 -0.00009 0.00011 0.00003 1.91673 A29 1.87957 -0.00001 -0.00015 0.00009 -0.00007 1.87950 A30 1.91641 -0.00002 0.00021 -0.00015 0.00006 1.91646 A31 1.91215 0.00000 -0.00004 0.00003 -0.00001 1.91213 A32 1.89710 -0.00000 -0.00005 -0.00007 -0.00012 1.89698 A33 1.91759 0.00001 0.00021 -0.00006 0.00015 1.91774 A34 1.92712 0.00000 -0.00007 0.00004 -0.00003 1.92709 A35 1.92844 -0.00001 -0.00012 0.00002 -0.00011 1.92833 A36 1.89898 -0.00000 -0.00001 0.00000 -0.00001 1.89897 A37 1.89652 0.00000 0.00007 -0.00002 0.00005 1.89657 A38 1.89455 0.00000 -0.00008 0.00003 -0.00005 1.89450 A39 1.98561 -0.00000 0.00004 -0.00004 0.00000 1.98561 A40 2.15009 -0.00006 -0.00032 -0.00003 -0.00036 2.14973 A41 2.14746 0.00006 0.00028 0.00008 0.00035 2.14781 A42 1.92922 0.00001 0.00011 -0.00004 0.00008 1.92930 A43 2.10633 -0.00001 -0.00012 0.00003 -0.00009 2.10624 A44 2.24748 -0.00000 0.00001 0.00001 0.00002 2.24749 A45 1.98955 -0.00002 -0.00008 0.00001 -0.00007 1.98948 A46 2.08528 0.00002 0.00011 -0.00002 0.00009 2.08536 A47 2.20832 -0.00000 -0.00003 0.00001 -0.00002 2.20830 A48 2.11582 0.00000 0.00001 0.00003 0.00004 2.11586 A49 2.09167 0.00001 0.00006 -0.00001 0.00006 2.09173 A50 2.07569 -0.00002 -0.00008 -0.00002 -0.00010 2.07559 A51 2.10831 0.00001 0.00004 0.00000 0.00005 2.10835 A52 2.09804 -0.00000 0.00005 -0.00000 0.00005 2.09809 A53 2.07674 -0.00001 -0.00009 -0.00000 -0.00009 2.07665 A54 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-3.07193 D42 -3.08072 0.00001 -0.00088 0.00057 -0.00032 -3.08104 D43 -0.95583 0.00001 -0.00060 0.00045 -0.00015 -0.95598 D44 1.10721 0.00001 -0.00080 0.00048 -0.00032 1.10689 D45 1.07701 -0.00002 -0.00038 -0.00030 -0.00068 1.07633 D46 -3.08128 -0.00002 -0.00010 -0.00042 -0.00051 -3.08179 D47 -1.01824 -0.00002 -0.00030 -0.00039 -0.00069 -1.01893 D48 0.08186 0.00000 0.00007 -0.00011 -0.00004 0.08183 D49 -3.06569 0.00000 0.00007 -0.00004 0.00003 -3.06565 D50 2.17143 -0.00001 0.00038 -0.00048 -0.00011 2.17133 D51 -0.97612 -0.00001 0.00037 -0.00041 -0.00004 -0.97615 D52 -2.00927 0.00001 -0.00002 0.00026 0.00024 -2.00903 D53 1.12637 0.00001 -0.00002 0.00033 0.00031 1.12668 D54 1.01882 0.00001 0.00102 -0.00017 0.00085 1.01967 D55 3.11346 0.00001 0.00110 -0.00018 0.00092 3.11438 D56 -1.07361 0.00000 0.00088 -0.00011 0.00076 -1.07285 D57 -1.10625 -0.00001 0.00091 -0.00022 0.00070 -1.10555 D58 0.98839 -0.00001 0.00099 -0.00023 0.00077 0.98916 D59 3.08450 -0.00001 0.00077 -0.00015 0.00061 3.08511 D60 3.09466 0.00001 0.00088 -0.00005 0.00082 3.09548 D61 -1.09389 0.00001 0.00095 -0.00006 0.00089 -1.09299 D62 1.00223 0.00000 0.00073 0.00001 0.00074 1.00296 D63 2.29482 0.00001 0.00036 0.00033 0.00069 2.29551 D64 -0.85485 -0.00000 -0.00021 0.00048 0.00027 -0.85459 D65 -1.84879 0.00002 0.00058 0.00031 0.00089 -1.84791 D66 1.28472 0.00001 0.00001 0.00046 0.00047 1.28518 D67 0.24268 0.00001 0.00062 0.00020 0.00083 0.24351 D68 -2.90700 0.00000 0.00005 0.00035 0.00041 -2.90659 D69 -0.01006 0.00000 0.00008 -0.00006 0.00002 -0.01003 D70 3.14066 -0.00000 -0.00000 -0.00008 -0.00008 3.14058 D71 3.11227 0.00000 0.00016 0.00008 0.00024 3.11251 D72 -0.02020 0.00000 0.00007 0.00006 0.00013 -0.02007 D73 2.93654 0.00001 0.00212 0.00028 0.00240 2.93895 D74 -0.20421 0.00001 0.00204 0.00029 0.00233 -0.20188 D75 -0.21463 0.00001 0.00221 0.00031 0.00251 -0.21211 D76 2.92780 0.00001 0.00213 0.00031 0.00244 2.93025 D77 3.13632 -0.00000 0.00001 -0.00002 -0.00000 3.13632 D78 -0.02007 -0.00000 0.00019 -0.00007 0.00013 -0.01994 D79 -0.00610 0.00000 0.00009 -0.00002 0.00007 -0.00603 D80 3.12070 0.00000 0.00027 -0.00007 0.00020 3.12089 D81 -3.13922 0.00000 0.00005 0.00002 0.00007 -3.13915 D82 -0.00452 0.00000 -0.00004 0.00005 0.00001 -0.00451 D83 0.00319 0.00000 -0.00002 0.00002 -0.00000 0.00319 D84 3.13789 0.00000 -0.00011 0.00005 -0.00006 3.13783 D85 0.00489 -0.00000 -0.00009 -0.00001 -0.00010 0.00480 D86 3.13876 0.00000 0.00004 -0.00002 0.00002 3.13878 D87 -3.12208 -0.00000 -0.00027 0.00004 -0.00022 -3.12231 D88 0.01178 -0.00000 -0.00014 0.00003 -0.00010 0.01168 D89 3.13844 0.00000 0.00004 0.00004 0.00008 3.13853 D90 -0.00073 0.00000 0.00003 0.00003 0.00006 -0.00067 D91 0.00454 0.00000 -0.00009 0.00005 -0.00004 0.00451 D92 -3.13463 0.00000 -0.00010 0.00004 -0.00006 -3.13469 D93 -3.14131 -0.00000 0.00002 -0.00004 -0.00002 -3.14132 D94 0.00277 -0.00000 0.00005 -0.00005 -0.00001 0.00276 D95 -0.00214 -0.00000 0.00003 -0.00003 0.00001 -0.00213 D96 -3.14125 -0.00000 0.00006 -0.00004 0.00002 -3.14123 D97 0.00088 -0.00000 -0.00004 -0.00000 -0.00004 0.00084 D98 -3.13378 0.00000 0.00005 -0.00002 0.00002 -3.13375 D99 3.13997 -0.00000 -0.00006 0.00001 -0.00005 3.13993 D100 0.00532 -0.00000 0.00003 -0.00001 0.00001 0.00533 D101 3.13385 0.00000 0.00005 -0.00002 0.00003 3.13388 D102 -0.01085 0.00000 0.00019 -0.00010 0.00009 -0.01076 D103 -0.00209 -0.00000 0.00005 -0.00009 -0.00004 -0.00212 D104 3.13640 -0.00000 0.00020 -0.00017 0.00003 3.13642 D105 0.02902 0.00000 -0.00008 0.00016 0.00008 0.02910 D106 -3.13421 0.00000 0.00008 -0.00000 0.00007 -3.13414 D107 -3.11834 0.00001 -0.00008 0.00023 0.00015 -3.11819 D108 0.00161 0.00000 0.00007 0.00007 0.00014 0.00176 D109 -3.14125 -0.00000 -0.00009 0.00003 -0.00005 -3.14130 D110 -0.00097 -0.00000 -0.00017 0.00007 -0.00010 -0.00107 D111 0.00348 -0.00000 -0.00023 0.00012 -0.00012 0.00336 D112 -3.13943 -0.00000 -0.00032 0.00015 -0.00017 -3.13959 D113 -3.13839 0.00000 0.00008 0.00001 0.00009 -3.13830 D114 -0.00196 0.00000 0.00005 -0.00003 0.00002 -0.00194 D115 0.00451 0.00000 0.00016 -0.00002 0.00014 0.00465 D116 3.14094 0.00000 0.00014 -0.00006 0.00007 3.14101 D117 -0.00488 -0.00000 -0.00004 0.00000 -0.00003 -0.00491 D118 3.13340 -0.00000 -0.00003 -0.00007 -0.00010 3.13330 D119 -3.14124 0.00000 -0.00001 0.00004 0.00003 -3.14120 D120 -0.00296 -0.00000 -0.00001 -0.00003 -0.00003 -0.00299 D121 3.12208 -0.00000 0.00007 -0.00018 -0.00011 3.12197 D122 0.00193 -0.00000 -0.00008 -0.00003 -0.00011 0.00182 D123 -0.01627 -0.00000 0.00007 -0.00011 -0.00005 -0.01632 D124 -3.13643 -0.00000 -0.00008 0.00004 -0.00004 -3.13647 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.010870 0.000006 NO RMS Displacement 0.001819 0.000004 NO Predicted change in Energy=-3.036812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899996 8.103991 6.704325 2 9 0 -1.707422 11.024763 3.032086 3 9 0 2.319527 9.183733 -0.077319 4 8 0 1.179829 8.318456 4.485527 5 7 0 1.078498 11.286018 4.983059 6 7 0 2.360438 11.073294 5.343365 7 7 0 2.163126 13.021336 4.215385 8 7 0 -0.478378 7.324566 6.511282 9 7 0 3.571102 4.007150 12.030811 10 6 0 2.966753 12.140921 4.861940 11 6 0 0.982213 12.444124 4.309412 12 6 0 0.045555 10.313436 5.238644 13 6 0 0.064252 9.133849 4.236659 14 6 0 -1.255322 8.315477 4.393540 15 6 0 -1.254732 7.085036 3.485839 16 6 0 -1.424666 7.892808 5.822200 17 6 0 -2.168526 7.377438 8.071516 18 6 0 -0.875547 7.028910 7.795397 19 6 0 2.816930 4.519714 11.315068 20 6 0 0.070021 6.386239 8.713239 21 6 0 -0.201920 6.285939 10.081525 22 6 0 0.692395 5.673158 10.937236 23 6 0 1.887996 5.150510 10.433952 24 6 0 2.173148 5.248960 9.069598 25 6 0 1.269094 5.861466 8.221937 26 6 0 0.189993 9.631477 2.809244 27 6 0 1.220913 9.179106 1.992265 28 6 0 1.315035 9.636241 0.690942 29 6 0 0.416401 10.537426 0.151565 30 6 0 -0.613968 10.999212 0.958622 31 6 0 -0.705084 10.540220 2.257186 32 1 0 4.025839 12.292352 4.988569 33 1 0 0.046097 12.815820 3.927230 34 1 0 1.005587 7.864995 5.327295 35 1 0 -2.084275 8.968678 4.122039 36 1 0 -2.725269 7.234889 8.981288 37 1 0 -1.113626 6.701391 10.486659 38 1 0 0.476203 5.602012 11.993162 39 1 0 3.096889 4.844517 8.682136 40 1 0 1.483028 5.932763 7.166056 41 1 0 1.941652 8.477118 2.379698 42 1 0 0.525935 10.869843 -0.869755 43 1 0 -1.341829 11.709554 0.595701 44 1 0 -0.909651 10.830009 5.204564 45 1 0 0.195636 9.920071 6.241271 46 1 0 -0.401593 6.451819 3.721434 47 1 0 -2.167971 6.509606 3.625748 48 1 0 -1.189668 7.382602 2.440813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841331 0.000000 3 F 8.625541 5.410555 0.000000 4 O 4.649089 4.215780 4.781964 0.000000 5 N 5.377403 3.411144 5.618468 3.010685 0.000000 6 N 6.192022 4.678873 5.740725 3.117507 1.348496 7 N 7.484004 4.513053 5.760118 4.812164 2.185651 8 N 2.551275 5.225593 7.395569 2.800206 4.522436 9 N 9.329023 12.573256 13.227633 9.013149 10.433878 10 C 7.355945 5.142187 5.793112 4.236274 2.076304 11 C 6.296340 3.298527 5.626896 4.134150 1.343235 12 C 3.963097 2.906512 5.891234 2.415306 1.441599 13 C 3.992086 2.857513 4.868178 1.404034 2.493519 14 C 2.844188 3.065645 5.789818 2.436890 3.823397 15 C 3.755505 3.991524 5.465889 2.906507 5.033277 16 C 1.731861 4.204025 7.105617 2.958253 4.299286 17 C 1.712349 6.237905 9.476752 4.995629 5.946320 18 C 2.538628 6.272798 8.765353 4.103990 5.463561 19 C 8.172468 11.462688 12.320185 7.984558 9.428645 20 C 3.975853 7.546569 9.495270 4.778984 6.240120 21 C 4.689393 8.626563 10.860802 6.111919 7.254971 22 C 6.060672 9.843281 11.674421 6.989974 8.191794 23 C 6.749669 10.110465 11.266761 6.776514 8.246937 24 C 6.283511 9.212507 9.958411 5.605551 7.371847 25 C 4.971255 7.902774 9.001029 4.472754 6.320793 26 C 5.201240 2.364548 3.614919 2.348132 2.872702 27 C 6.351478 3.614253 2.343107 2.637947 3.661176 28 C 7.501670 4.067455 1.343128 4.019168 4.604344 29 C 7.736844 3.611859 2.346648 4.928476 4.933771 30 C 6.827982 2.344258 3.602017 4.779457 4.375247 31 C 5.525387 1.356442 4.054410 3.668055 3.341820 32 H 8.273656 6.189095 6.183707 4.913723 3.114412 33 H 6.212331 2.661578 5.864892 4.671544 2.126246 34 H 4.148121 4.755265 5.716237 0.971885 3.439072 35 H 2.842761 2.357436 6.088869 3.348027 4.014294 36 H 2.443446 7.126862 10.550181 6.052749 6.845883 37 H 4.411853 8.637985 11.381836 6.624833 7.490915 38 H 6.755029 10.699315 12.724900 8.014907 9.045011 39 H 7.106232 9.654011 9.806179 5.775370 7.697403 40 H 4.913077 7.293637 7.983421 3.601208 5.795383 41 H 6.502552 4.497982 2.584381 2.245009 3.925869 42 H 8.760915 4.498472 2.586096 5.967931 5.893553 43 H 7.262455 2.557062 4.498695 5.743609 5.028546 44 H 3.693498 2.322505 6.405942 3.345270 2.051766 45 H 3.618771 3.891124 6.706540 2.572244 2.056295 46 H 4.227213 4.805436 5.412797 2.563019 5.210743 47 H 3.543383 4.577246 6.403225 3.901143 5.932618 48 H 4.650071 3.725991 4.679691 3.266680 5.181143 6 7 8 9 10 6 N 0.000000 7 N 2.259677 0.000000 8 N 4.845190 6.685947 0.000000 9 N 9.803980 12.013277 7.607150 0.000000 10 C 1.318793 1.356090 6.147075 10.858922 0.000000 11 C 2.201758 1.317791 5.761200 11.726247 2.082215 12 C 2.438654 3.586626 3.290511 9.916263 3.466266 13 C 3.202922 4.417949 2.956665 9.966436 4.225869 14 C 4.645583 5.819161 2.463814 10.009194 5.716585 15 C 5.694388 6.888660 3.132635 10.284872 6.728786 16 C 4.967070 6.461881 1.301228 8.865827 6.184911 17 C 6.450866 8.092376 2.300809 7.744558 7.704754 18 C 5.730716 7.613093 1.376265 6.844155 7.035701 19 C 8.878008 11.095519 6.465494 1.159217 9.987397 20 C 6.210519 8.284702 2.455567 5.378096 7.505992 21 C 7.206567 9.239622 3.728513 4.819573 8.459632 22 C 7.952058 10.066879 4.866921 3.501206 9.160452 23 C 7.824106 10.034748 5.070856 2.586518 9.004270 24 C 6.916846 9.163696 4.228914 3.502163 8.113774 25 C 6.053128 8.253211 2.849677 4.821332 7.321419 26 C 3.634754 4.166729 4.412895 11.318226 4.268638 27 C 4.014516 4.537925 5.171888 11.534510 4.478319 28 C 4.980263 4.959820 6.514333 12.859593 5.137978 29 C 5.569669 5.073016 7.181163 13.918086 5.591344 30 C 5.298919 4.733681 6.659838 13.747622 5.418575 31 C 4.382475 4.268150 5.337524 12.509617 4.778009 32 H 2.094169 2.144512 6.876448 10.883223 1.077325 33 H 3.224595 2.146412 6.091492 12.477434 3.139969 34 H 3.482680 5.400379 1.973840 8.148740 4.727184 35 H 5.067200 5.871386 3.315191 10.915527 6.010280 36 H 7.337046 8.949481 3.340282 7.704685 8.569556 37 H 7.591846 9.487238 4.073758 5.620500 8.824706 38 H 8.815047 10.880528 5.824897 3.481868 9.990720 39 H 7.105450 9.363982 4.862693 3.484205 8.237011 40 H 5.524229 7.708233 2.492580 5.633283 6.786134 41 H 3.962176 4.905988 4.924928 10.760098 4.542666 42 H 6.481486 5.759164 8.249688 14.926292 6.358110 43 H 6.054083 5.206496 7.414025 14.636450 6.078713 44 H 3.282062 3.901583 3.765852 10.640780 4.106384 45 H 2.611996 4.194410 2.695153 8.937292 3.809700 46 H 5.622944 7.069676 2.924181 9.529137 6.709127 47 H 6.654618 7.842748 3.441684 10.480664 7.720444 48 H 5.886363 6.796003 4.132557 11.226160 6.766040 11 12 13 14 15 11 C 0.000000 12 C 2.506118 0.000000 13 C 3.435966 1.547820 0.000000 14 C 4.696739 2.529491 1.560648 0.000000 15 C 5.865322 3.896875 2.549722 1.529021 0.000000 16 C 5.366196 2.891631 2.504196 1.499465 2.477893 17 C 7.053502 4.641918 4.772463 3.904019 4.684970 18 C 6.702828 4.263042 4.240119 3.656791 4.326571 19 C 10.735067 8.841418 8.886583 8.882489 9.190002 20 C 7.544783 5.243690 5.252539 4.913074 5.437738 21 C 8.523068 6.303608 6.507219 6.130405 6.726815 22 C 9.479347 7.377298 7.567607 7.320889 7.829943 23 C 9.566986 7.552590 7.589431 7.508931 7.867363 24 C 8.709080 6.697147 6.549588 6.559227 6.804403 25 C 7.662998 5.497011 5.295525 5.201104 5.504312 26 C 3.284676 2.527432 1.516890 2.516105 3.004891 27 C 4.010796 3.634164 2.525315 3.555801 3.569973 28 C 4.592199 4.769880 3.793279 4.696848 4.574254 29 C 4.609049 5.105494 4.333824 5.072087 5.082230 30 C 3.982882 4.384500 3.832112 4.405954 4.702996 31 C 3.268554 3.082852 2.547169 3.133090 3.708099 32 H 3.122171 4.452113 5.122078 6.637790 7.566952 33 H 1.077281 2.825196 3.694995 4.707890 5.893120 34 H 4.690954 2.631423 1.919789 2.487277 3.018002 35 H 4.638661 2.755242 2.157913 1.089746 2.154297 36 H 7.918836 5.582321 5.822283 4.937190 5.690772 37 H 8.690793 6.475510 6.809313 6.304875 7.012743 38 H 10.300997 8.246605 8.532697 8.253201 8.807385 39 H 9.019235 7.146842 6.881681 7.027188 7.138490 40 H 7.128047 4.997154 4.565221 4.567574 4.729382 41 H 4.514582 3.891121 2.721072 3.781842 3.657637 42 H 5.432340 6.152470 5.413159 6.115548 6.038769 43 H 4.442118 5.042905 4.676312 5.094194 5.454049 44 H 2.643068 1.086475 2.182266 2.664604 4.134962 45 H 3.274389 1.087438 2.157284 2.845015 4.211104 46 H 6.178054 4.173003 2.770515 2.157268 1.088263 47 H 6.753484 4.687243 3.498955 2.164163 1.088439 48 H 5.816161 4.235968 2.804326 2.165112 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424532 0.000000 18 C 2.222917 1.367299 0.000000 19 C 7.716250 6.598635 5.684939 0.000000 20 C 3.586356 2.530883 1.466137 4.218879 0.000000 21 C 4.713703 3.016462 2.496430 3.708724 1.398649 22 C 5.964259 4.393379 3.763995 2.446802 2.417022 23 C 6.305727 5.195737 4.257644 1.427301 2.791579 24 C 5.520851 4.937278 3.753179 2.447119 2.417342 25 C 4.140222 3.760056 2.478779 3.709926 1.398049 26 C 3.835100 6.191511 5.724548 10.265474 6.738183 27 C 4.829291 7.189687 6.534128 10.543807 7.368592 28 C 6.072506 8.468191 7.878458 11.887244 8.744702 29 C 6.522241 8.910275 8.509229 12.907331 9.521270 30 C 5.827638 8.131861 7.910323 12.689008 9.048836 31 C 4.498434 6.778738 6.559736 11.432248 7.716020 32 H 7.054001 8.487114 7.720472 10.094551 8.025200 33 H 5.476322 7.187188 7.021430 11.449150 8.015358 34 H 2.480289 4.224151 3.213912 7.094032 3.811380 35 H 2.117339 4.258816 4.326348 9.775212 5.691142 36 H 3.479118 1.076089 2.206861 6.598081 2.933547 37 H 4.824251 2.720802 2.721551 4.571133 2.155309 38 H 6.851411 5.052329 4.635137 2.666493 3.396747 39 H 6.157579 5.874788 4.619321 2.667621 3.397029 40 H 3.755318 4.029986 2.675908 4.581517 2.143830 41 H 4.850189 7.106311 6.274051 9.811626 6.927375 42 H 7.579567 9.970122 9.581324 13.929921 10.589822 43 H 6.472302 8.679773 8.600085 13.560748 9.809456 44 H 3.045301 4.660947 4.600210 9.541776 5.746098 45 H 2.628839 3.924799 3.452761 7.859928 4.314438 46 H 2.745241 4.785607 4.141840 8.470843 5.014463 47 H 2.700028 4.529678 4.396136 9.377342 5.559352 48 H 3.427727 5.715156 5.375439 10.148959 6.474789 21 22 23 24 25 21 C 0.000000 22 C 1.381137 0.000000 23 C 2.404403 1.398542 0.000000 24 C 2.782134 2.420877 1.397306 0.000000 25 C 2.408760 2.782245 2.404476 1.382392 0.000000 26 C 8.014505 9.054553 9.005467 7.895023 6.683913 27 C 8.708100 9.622032 9.377455 8.151162 7.058178 28 C 10.085074 11.003646 10.741336 9.496656 8.424187 29 C 10.819499 11.835031 11.700937 10.515957 9.366034 30 C 10.276774 11.386227 11.412669 10.325761 9.093850 31 C 8.920334 10.049104 10.130771 9.093438 7.833669 32 H 8.938073 9.503274 9.231927 8.348451 7.707828 33 H 8.976425 10.028734 10.221888 9.392852 8.264580 34 H 5.153076 6.031059 5.850215 4.712926 3.530229 35 H 6.801164 8.063328 8.378400 7.512676 6.140767 36 H 2.911755 4.236173 5.266601 5.286417 4.291601 37 H 1.080714 2.126499 3.379016 3.862707 3.392903 38 H 2.140552 1.080177 2.151314 3.398749 3.862399 39 H 3.862399 3.399075 2.150328 1.080277 2.141682 40 H 3.385815 3.861903 3.384533 2.137130 1.079693 41 H 8.289410 9.091441 8.714368 7.431646 6.436283 42 H 11.894221 12.901096 12.741262 11.536827 10.406488 43 H 10.986166 12.145924 12.257406 11.220573 9.958741 44 H 6.703298 7.875480 8.211579 7.455887 6.207889 45 H 5.302124 6.350994 6.572014 5.807691 4.641942 46 H 6.365386 7.339681 7.210653 6.056320 4.836759 47 H 6.752218 7.895517 8.040501 7.076019 5.775678 48 H 7.781954 8.868684 8.851244 7.733160 6.463805 26 27 28 29 30 26 C 0.000000 27 C 1.391004 0.000000 28 C 2.398530 1.382488 0.000000 29 C 2.816960 2.424963 1.382246 0.000000 30 C 2.437592 2.783521 2.377055 1.387893 0.000000 31 C 1.389872 2.373242 2.711306 2.385661 1.380306 32 H 5.152032 5.151481 5.733496 6.285254 6.280167 33 H 3.377964 4.283687 4.710996 4.425365 3.542370 34 H 3.182174 3.591056 4.972810 5.854674 5.615299 35 H 2.708325 3.937573 4.875795 4.947627 4.036345 36 H 7.234397 8.258255 9.529973 9.936843 9.109933 37 H 8.320307 9.151168 10.510366 11.129704 10.464435 38 H 10.033088 10.647448 12.029913 12.829080 12.332044 39 H 8.115164 8.189159 9.486559 10.600230 10.550043 40 H 5.859542 6.113556 7.461305 8.458351 8.282423 41 H 2.141346 1.078126 2.141987 3.396444 3.861554 42 H 3.896337 3.395989 2.140147 1.079626 2.158490 43 H 3.400685 3.862797 3.371442 2.159286 1.079852 44 H 2.895384 4.193286 5.171758 5.232286 4.259587 45 H 3.444143 4.433314 5.669194 6.124898 5.452190 46 H 3.360400 3.613952 4.719241 5.486827 5.325131 47 H 3.996592 4.612920 5.524515 5.913735 5.448398 48 H 2.663952 3.039658 3.796640 4.215807 3.950720 31 32 33 34 35 31 C 0.000000 32 H 5.736902 0.000000 33 H 2.920903 4.151964 0.000000 34 H 4.416876 5.370117 5.233687 0.000000 35 H 2.801712 7.009364 4.401925 3.495427 0.000000 36 H 7.760148 9.332588 8.023139 5.260036 5.198961 37 H 9.089980 9.375603 9.041974 5.697725 6.825770 38 H 10.980463 10.316244 10.829740 7.059399 8.935607 39 H 9.390208 8.365144 9.770268 4.975117 8.040376 40 H 7.079089 7.186913 7.741527 2.709707 5.586454 41 H 3.358066 5.070115 4.981197 3.152656 4.414235 42 H 3.376658 6.970856 5.198860 6.903811 5.945219 43 H 2.129159 6.960518 3.774818 6.532915 4.527547 44 H 2.968646 5.152103 2.547250 3.531927 2.452785 45 H 4.131441 4.676263 3.709785 2.390546 3.254887 46 H 4.353292 7.437716 6.383047 2.560471 3.053929 47 H 4.500983 8.582582 6.690390 3.847572 2.510048 48 H 3.199858 7.602514 5.766837 3.658364 2.478402 36 37 38 39 40 36 H 0.000000 37 H 2.268954 0.000000 38 H 4.689040 2.450662 0.000000 39 H 6.300864 4.942947 4.290068 0.000000 40 H 4.764489 4.284834 4.942069 2.467251 0.000000 41 H 8.179503 8.843684 10.140635 7.365534 5.439973 42 H 10.992100 12.207878 13.899897 11.582443 9.479717 43 H 9.604926 11.088950 13.057926 11.498756 9.193514 44 H 5.521322 6.707281 8.679724 7.998249 5.792700 45 H 4.821782 5.486109 7.197819 6.335325 4.290831 46 H 5.803338 6.807168 8.361470 6.279439 3.960635 47 H 5.433086 6.944100 8.822075 7.487211 5.118234 48 H 6.719948 8.074990 9.858651 7.985648 5.619009 41 42 43 44 45 41 H 0.000000 42 H 4.276485 0.000000 43 H 4.940904 2.518178 0.000000 44 H 4.652514 6.241782 4.711899 0.000000 45 H 4.476877 7.181772 6.118701 1.767599 0.000000 46 H 3.375335 6.438809 6.188540 4.650413 4.328398 47 H 4.723636 6.817502 6.074796 4.768847 4.904984 48 H 3.317659 5.105291 4.706389 4.427340 4.775071 46 47 48 46 H 0.000000 47 H 1.769912 0.000000 48 H 1.768449 1.767277 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390723 0.0703632 0.0657187 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3244656183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2846221542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.001349 -0.000463 0.000699 Rot= 1.000000 0.000021 -0.000023 0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3094 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2276 2080. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598208 A.U. after 7 cycles NFock= 7 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 -0.000006147 -0.000004832 0.000000037 2 9 0.000002624 -0.000002026 0.000010574 3 9 0.000017877 -0.000009791 -0.000016986 4 8 0.000046263 -0.000010197 0.000009865 5 7 0.000008980 0.000034686 -0.000003946 6 7 0.000017152 -0.000032255 0.000025091 7 7 0.000019723 0.000012065 0.000000777 8 7 -0.000027069 0.000023703 -0.000000940 9 7 -0.000030825 0.000003558 -0.000000247 10 6 -0.000039107 -0.000001780 -0.000015135 11 6 0.000006593 -0.000035725 -0.000013426 12 6 -0.000014379 -0.000034788 -0.000011598 13 6 -0.000055048 0.000028495 -0.000022992 14 6 0.000036953 0.000030095 0.000001018 15 6 -0.000011676 0.000007231 0.000008455 16 6 0.000027287 -0.000023435 0.000009351 17 6 -0.000003790 0.000005281 -0.000003638 18 6 0.000004948 -0.000008134 0.000010396 19 6 0.000049407 -0.000021370 -0.000016471 20 6 0.000000873 0.000000339 -0.000007136 21 6 0.000000482 -0.000007568 -0.000000548 22 6 -0.000005143 0.000002138 -0.000018654 23 6 -0.000026341 0.000003717 0.000014308 24 6 -0.000005449 -0.000002706 0.000000044 25 6 -0.000008851 0.000003380 0.000006841 26 6 0.000007740 0.000002566 0.000002339 27 6 0.000010091 -0.000010462 0.000005291 28 6 -0.000043118 0.000019118 0.000023041 29 6 0.000024959 -0.000006857 -0.000016799 30 6 0.000000471 -0.000000987 0.000010021 31 6 -0.000008162 0.000007737 -0.000000738 32 1 0.000001630 -0.000001841 0.000001151 33 1 0.000012769 0.000011020 0.000009005 34 1 -0.000004782 -0.000013737 -0.000001547 35 1 -0.000006580 0.000017579 -0.000001134 36 1 -0.000000031 0.000009326 0.000002920 37 1 0.000000230 -0.000000247 0.000004043 38 1 -0.000002174 -0.000001215 0.000001603 39 1 -0.000001331 -0.000004734 -0.000003385 40 1 0.000003299 -0.000002831 -0.000002907 41 1 -0.000003317 0.000004466 -0.000005311 42 1 -0.000001469 0.000001458 0.000003540 43 1 0.000000324 0.000004090 0.000001875 44 1 -0.000000105 0.000016385 0.000001671 45 1 0.000012011 -0.000014323 -0.000003410 46 1 0.000000265 0.000003037 0.000002429 47 1 -0.000004060 0.000002002 0.000002808 48 1 -0.000003995 -0.000001628 -0.000001543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055048 RMS 0.000015263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048782 RMS 0.000008778 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= -2.61D-07 DEPred=-3.04D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 6.79D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00352 0.00422 0.00544 0.00785 Eigenvalues --- 0.01086 0.01189 0.01340 0.01678 0.01729 Eigenvalues --- 0.01838 0.01849 0.01971 0.02113 0.02122 Eigenvalues --- 0.02143 0.02183 0.02191 0.02223 0.02227 Eigenvalues --- 0.02234 0.02245 0.02255 0.02262 0.02266 Eigenvalues --- 0.02281 0.02298 0.02308 0.02317 0.02318 Eigenvalues --- 0.02328 0.02401 0.02502 0.02573 0.02697 Eigenvalues --- 0.03757 0.04573 0.04972 0.05197 0.05356 Eigenvalues --- 0.05509 0.05646 0.05703 0.05964 0.06722 Eigenvalues --- 0.07318 0.08075 0.08203 0.09674 0.12806 Eigenvalues --- 0.15716 0.15865 0.15911 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16052 0.16195 0.16286 0.16934 Eigenvalues --- 0.19254 0.19450 0.21056 0.22028 0.22374 Eigenvalues --- 0.22507 0.22947 0.23335 0.23538 0.23808 Eigenvalues --- 0.24077 0.24296 0.24595 0.24993 0.25001 Eigenvalues --- 0.25020 0.25202 0.25658 0.26259 0.26424 Eigenvalues --- 0.29424 0.29692 0.30245 0.30937 0.31142 Eigenvalues --- 0.33341 0.34074 0.34756 0.34941 0.35008 Eigenvalues --- 0.35053 0.35133 0.35282 0.35823 0.35942 Eigenvalues --- 0.35959 0.35992 0.36001 0.36020 0.36090 Eigenvalues --- 0.36335 0.36430 0.36494 0.36695 0.37258 Eigenvalues --- 0.38643 0.40273 0.41221 0.42157 0.42916 Eigenvalues --- 0.43420 0.44309 0.45803 0.46107 0.46630 Eigenvalues --- 0.47291 0.47356 0.47668 0.47855 0.48414 Eigenvalues --- 0.48833 0.49860 0.50046 0.50602 0.53103 Eigenvalues --- 0.53187 0.53546 0.54518 0.56441 0.60233 Eigenvalues --- 0.64542 0.66607 1.28714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.28590939D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03619 0.29905 -0.03283 -0.46035 0.06127 RFO-DIIS coefs: 0.03609 0.00213 0.01652 0.05687 -0.01494 Iteration 1 RMS(Cart)= 0.00136552 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27274 0.00001 0.00003 0.00001 0.00004 3.27278 R2 3.23587 -0.00000 -0.00002 -0.00001 -0.00003 3.23584 R3 2.56330 0.00000 -0.00003 0.00002 -0.00002 2.56329 R4 2.53814 0.00003 0.00005 0.00002 0.00007 2.53822 R5 2.65324 0.00005 0.00006 0.00004 0.00010 2.65334 R6 1.83660 0.00001 -0.00000 0.00000 -0.00000 1.83659 R7 2.54829 -0.00000 -0.00003 0.00004 0.00001 2.54830 R8 2.53835 -0.00001 -0.00003 -0.00003 -0.00005 2.53829 R9 2.72423 -0.00000 0.00009 -0.00003 0.00006 2.72428 R10 2.49216 0.00000 -0.00002 0.00002 -0.00000 2.49215 R11 2.56264 -0.00001 0.00004 -0.00004 0.00001 2.56264 R12 2.49026 -0.00001 0.00002 0.00002 0.00004 2.49030 R13 2.45897 -0.00003 -0.00001 -0.00003 -0.00004 2.45892 R14 2.60076 0.00000 0.00002 0.00000 0.00002 2.60079 R15 2.19060 -0.00002 0.00001 -0.00002 -0.00001 2.19060 R16 2.03585 -0.00000 -0.00001 0.00001 -0.00000 2.03585 R17 2.03577 -0.00001 0.00002 -0.00002 -0.00000 2.03576 R18 2.92496 -0.00004 0.00003 -0.00010 -0.00007 2.92489 R19 2.05314 0.00001 0.00002 0.00000 0.00002 2.05316 R20 2.05496 0.00000 -0.00001 -0.00001 -0.00001 2.05495 R21 2.94920 -0.00003 -0.00008 0.00001 -0.00007 2.94913 R22 2.86651 -0.00001 -0.00010 0.00004 -0.00006 2.86645 R23 2.88943 -0.00001 -0.00001 -0.00003 -0.00003 2.88940 R24 2.83358 0.00001 -0.00008 0.00008 0.00001 2.83358 R25 2.05932 0.00001 0.00002 0.00000 0.00002 2.05934 R26 2.05652 0.00000 -0.00001 0.00001 -0.00000 2.05651 R27 2.05685 0.00000 0.00003 -0.00001 0.00002 2.05687 R28 2.05699 0.00000 -0.00002 0.00002 -0.00000 2.05699 R29 2.58382 0.00000 0.00000 0.00000 0.00000 2.58382 R30 2.03351 0.00000 -0.00002 0.00002 -0.00000 2.03351 R31 2.77060 -0.00001 0.00003 -0.00004 -0.00001 2.77059 R32 2.69721 0.00001 0.00001 0.00001 0.00003 2.69723 R33 2.64306 -0.00000 -0.00002 0.00001 -0.00001 2.64306 R34 2.64193 -0.00000 -0.00005 0.00002 -0.00003 2.64190 R35 2.60997 -0.00001 0.00005 -0.00005 0.00001 2.60998 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04226 R37 2.64286 -0.00000 -0.00006 0.00003 -0.00003 2.64284 R38 2.04124 0.00000 -0.00002 0.00002 -0.00000 2.04123 R39 2.64053 -0.00000 -0.00003 0.00001 -0.00002 2.64051 R40 2.61234 -0.00000 0.00005 -0.00004 0.00001 2.61235 R41 2.04143 0.00000 -0.00003 0.00002 -0.00001 2.04142 R42 2.04032 0.00000 -0.00001 0.00001 0.00000 2.04033 R43 2.62862 -0.00000 0.00000 -0.00000 -0.00000 2.62862 R44 2.62648 -0.00000 -0.00007 0.00007 -0.00000 2.62647 R45 2.61252 -0.00000 -0.00005 0.00002 -0.00003 2.61249 R46 2.03736 -0.00001 0.00001 -0.00001 -0.00000 2.03736 R47 2.61207 -0.00001 0.00002 -0.00003 -0.00001 2.61205 R48 2.62274 0.00001 -0.00001 0.00002 0.00000 2.62274 R49 2.04020 -0.00000 -0.00000 -0.00001 -0.00001 2.04019 R50 2.60840 -0.00000 0.00002 -0.00001 0.00001 2.60841 R51 2.04062 0.00000 -0.00000 0.00001 0.00000 2.04063 A1 1.56184 0.00000 -0.00007 0.00006 -0.00001 1.56183 A2 1.85672 0.00000 0.00009 -0.00012 -0.00003 1.85669 A3 1.91575 0.00001 0.00008 -0.00004 0.00004 1.91579 A4 2.12629 -0.00002 -0.00015 0.00005 -0.00010 2.12619 A5 2.23855 0.00001 0.00005 -0.00001 0.00004 2.23859 A6 1.78423 -0.00003 -0.00013 0.00006 -0.00006 1.78416 A7 1.78509 -0.00002 -0.00013 0.00007 -0.00006 1.78504 A8 1.95849 0.00001 -0.00000 0.00002 0.00002 1.95851 A9 2.01217 0.00003 0.00015 -0.00008 0.00007 2.01224 A10 2.12099 -0.00001 -0.00005 0.00005 -0.00001 2.12098 A11 2.15000 -0.00002 -0.00010 0.00004 -0.00006 2.14994 A12 1.92751 0.00000 0.00002 -0.00002 0.00001 1.92752 A13 2.13849 0.00001 -0.00008 0.00004 -0.00004 2.13845 A14 2.21713 -0.00001 0.00006 -0.00003 0.00003 2.21715 A15 1.97222 -0.00001 0.00006 -0.00011 -0.00005 1.97217 A16 1.87929 -0.00000 -0.00003 0.00005 0.00002 1.87931 A17 1.88454 0.00000 -0.00007 -0.00003 -0.00010 1.88444 A18 1.93121 0.00001 -0.00000 0.00011 0.00010 1.93131 A19 1.89602 -0.00001 0.00007 -0.00009 -0.00003 1.89599 A20 1.89890 0.00000 -0.00003 0.00008 0.00005 1.89895 A21 1.91499 -0.00000 0.00008 -0.00014 -0.00006 1.91494 A22 1.92780 0.00001 -0.00004 0.00005 0.00000 1.92780 A23 1.86654 -0.00000 0.00019 -0.00019 -0.00001 1.86654 A24 1.90111 -0.00002 -0.00003 0.00002 -0.00002 1.90109 A25 1.93923 0.00001 -0.00005 0.00010 0.00005 1.93928 A26 1.91422 0.00001 -0.00014 0.00016 0.00002 1.91424 A27 1.94119 0.00000 0.00011 -0.00004 0.00006 1.94125 A28 1.91673 0.00001 -0.00014 0.00022 0.00008 1.91682 A29 1.87950 -0.00000 -0.00008 0.00005 -0.00004 1.87946 A30 1.91646 -0.00001 0.00006 -0.00012 -0.00006 1.91640 A31 1.91213 0.00000 0.00004 -0.00004 0.00000 1.91214 A32 1.89698 -0.00000 0.00001 -0.00006 -0.00005 1.89693 A33 1.91774 -0.00001 0.00011 -0.00008 0.00003 1.91777 A34 1.92709 -0.00000 -0.00000 -0.00002 -0.00002 1.92707 A35 1.92833 0.00001 -0.00009 0.00009 0.00000 1.92834 A36 1.89897 0.00000 -0.00001 0.00000 -0.00001 1.89896 A37 1.89657 -0.00000 0.00003 -0.00001 0.00002 1.89659 A38 1.89450 -0.00000 -0.00004 0.00002 -0.00002 1.89448 A39 1.98561 -0.00000 0.00005 -0.00005 -0.00000 1.98561 A40 2.14973 -0.00001 -0.00020 0.00004 -0.00016 2.14958 A41 2.14781 0.00002 0.00015 0.00001 0.00016 2.14797 A42 1.92930 -0.00000 0.00009 -0.00007 0.00002 1.92932 A43 2.10624 0.00000 -0.00005 0.00003 -0.00002 2.10622 A44 2.24749 0.00000 -0.00004 0.00004 0.00000 2.24750 A45 1.98948 -0.00000 -0.00007 0.00005 -0.00003 1.98946 A46 2.08536 -0.00001 0.00009 -0.00006 0.00002 2.08539 A47 2.20830 0.00001 -0.00002 0.00002 0.00000 2.20831 A48 2.11586 0.00000 0.00002 -0.00001 0.00001 2.11587 A49 2.09173 -0.00000 0.00005 -0.00003 0.00002 2.09175 A50 2.07559 -0.00000 -0.00006 0.00003 -0.00003 2.07557 A51 2.10835 -0.00000 0.00004 -0.00003 0.00001 2.10836 A52 2.09809 0.00000 -0.00002 0.00005 0.00002 2.09811 A53 2.07665 -0.00000 -0.00001 -0.00002 -0.00003 2.07662 A54 2.09025 0.00000 0.00001 0.00000 0.00001 2.09026 A55 2.10051 -0.00000 0.00001 -0.00003 -0.00001 2.10050 A56 2.09240 -0.00000 -0.00002 0.00003 0.00000 2.09240 A57 2.09370 0.00001 0.00001 0.00001 0.00002 2.09372 A58 2.09566 -0.00001 0.00002 -0.00003 -0.00000 2.09565 A59 2.09383 -0.00000 -0.00003 0.00002 -0.00002 2.09381 A60 2.09034 0.00000 0.00001 -0.00001 0.00000 2.09034 A61 2.09247 0.00000 -0.00002 0.00003 0.00001 2.09248 A62 2.10037 -0.00000 0.00001 -0.00001 -0.00001 2.10036 A63 2.10799 0.00000 0.00003 -0.00001 0.00002 2.10801 A64 2.08154 0.00000 -0.00004 0.00006 0.00002 2.08155 A65 2.09363 -0.00001 0.00001 -0.00004 -0.00004 2.09359 A66 2.10300 0.00002 0.00019 -0.00014 0.00005 2.10305 A67 2.13517 -0.00002 -0.00022 0.00016 -0.00006 2.13511 A68 2.04501 0.00001 0.00003 -0.00002 0.00001 2.04502 A69 2.08952 -0.00001 -0.00004 0.00001 -0.00003 2.08949 A70 2.08995 0.00001 0.00009 -0.00002 0.00007 2.09002 A71 2.10371 0.00000 -0.00005 0.00002 -0.00004 2.10368 A72 2.06909 -0.00000 -0.00004 0.00001 -0.00003 2.06906 A73 2.07449 -0.00001 0.00000 -0.00003 -0.00002 2.07447 A74 2.13960 0.00001 0.00004 0.00002 0.00006 2.13966 A75 2.06311 -0.00001 -0.00002 -0.00002 -0.00004 2.06308 A76 2.09894 0.00001 0.00003 0.00001 0.00004 2.09898 A77 2.12113 0.00000 -0.00001 0.00001 -0.00000 2.12112 A78 2.07765 0.00000 -0.00002 0.00003 0.00000 2.07765 A79 2.12215 0.00000 0.00001 -0.00001 -0.00000 2.12215 A80 2.08338 -0.00000 0.00001 -0.00001 -0.00000 2.08338 A81 2.07434 -0.00001 -0.00010 0.00009 -0.00002 2.07432 A82 2.05719 0.00001 0.00009 -0.00007 0.00002 2.05721 A83 2.15147 -0.00000 0.00001 -0.00001 -0.00000 2.15147 A84 3.14140 -0.00004 0.00025 -0.00057 -0.00032 3.14108 A85 3.14194 0.00001 -0.00047 0.00051 0.00004 3.14198 D1 0.00027 0.00000 -0.00012 0.00019 0.00007 0.00034 D2 3.13407 0.00000 -0.00034 0.00018 -0.00016 3.13391 D3 0.00548 -0.00000 0.00008 -0.00016 -0.00007 0.00541 D4 -3.11884 -0.00000 0.00000 -0.00019 -0.00018 -3.11903 D5 1.22932 -0.00000 -0.00055 0.00039 -0.00015 1.22917 D6 -0.86674 0.00002 -0.00053 0.00043 -0.00010 -0.86684 D7 -2.94884 0.00001 -0.00045 0.00033 -0.00013 -2.94897 D8 0.00635 0.00000 0.00009 -0.00001 0.00008 0.00643 D9 3.07654 0.00000 -0.00019 0.00003 -0.00016 3.07639 D10 -0.00819 -0.00000 -0.00012 0.00001 -0.00011 -0.00830 D11 -3.13837 0.00000 -0.00034 0.00025 -0.00010 -3.13846 D12 -3.07251 -0.00000 0.00019 -0.00004 0.00015 -3.07236 D13 0.08049 0.00001 -0.00003 0.00020 0.00017 0.08066 D14 -1.35850 0.00000 -0.00051 -0.00003 -0.00054 -1.35904 D15 2.78659 -0.00000 -0.00053 -0.00013 -0.00066 2.78593 D16 0.73896 -0.00001 -0.00044 -0.00023 -0.00067 0.73828 D17 1.69749 0.00000 -0.00084 0.00002 -0.00083 1.69666 D18 -0.44061 -0.00001 -0.00086 -0.00008 -0.00094 -0.44156 D19 -2.48824 -0.00001 -0.00077 -0.00019 -0.00096 -2.48920 D20 -0.00271 0.00000 -0.00002 0.00000 -0.00002 -0.00273 D21 3.13079 -0.00000 0.00004 -0.00016 -0.00011 3.13068 D22 -0.00197 -0.00000 -0.00004 0.00000 -0.00004 -0.00201 D23 -3.13532 0.00000 -0.00011 0.00016 0.00005 -3.13527 D24 0.00598 0.00000 0.00010 -0.00000 0.00009 0.00608 D25 3.13552 -0.00001 0.00033 -0.00026 0.00007 3.13559 D26 -0.00596 0.00000 0.00012 -0.00017 -0.00005 -0.00601 D27 -3.13977 -0.00000 0.00034 -0.00016 0.00018 -3.13960 D28 0.01042 -0.00000 -0.00006 0.00005 -0.00001 0.01041 D29 -3.13949 0.00000 -0.00003 0.00010 0.00006 -3.13943 D30 1.24428 -0.00001 -0.00019 -0.00025 -0.00043 1.24385 D31 -2.92668 -0.00001 -0.00021 -0.00026 -0.00047 -2.92715 D32 -0.81612 -0.00001 -0.00044 0.00002 -0.00042 -0.81654 D33 -2.93006 -0.00000 -0.00018 -0.00018 -0.00036 -2.93042 D34 -0.81783 -0.00001 -0.00020 -0.00020 -0.00040 -0.81823 D35 1.29272 -0.00001 -0.00043 0.00008 -0.00035 1.29237 D36 -0.84660 0.00000 -0.00018 -0.00007 -0.00026 -0.84685 D37 1.26563 -0.00000 -0.00020 -0.00009 -0.00030 1.26534 D38 -2.90700 0.00000 -0.00044 0.00019 -0.00024 -2.90724 D39 -0.97667 0.00001 -0.00024 0.00027 0.00003 -0.97664 D40 1.14840 0.00000 -0.00019 0.00023 0.00005 1.14844 D41 -3.07193 -0.00000 -0.00030 0.00031 0.00001 -3.07192 D42 -3.08104 0.00001 -0.00030 0.00040 0.00010 -3.08094 D43 -0.95598 0.00001 -0.00024 0.00037 0.00012 -0.95585 D44 1.10689 0.00001 -0.00036 0.00044 0.00009 1.10697 D45 1.07633 0.00001 -0.00012 0.00016 0.00004 1.07637 D46 -3.08179 0.00001 -0.00007 0.00012 0.00006 -3.08173 D47 -1.01893 0.00001 -0.00018 0.00020 0.00002 -1.01891 D48 0.08183 0.00000 0.00007 -0.00007 0.00000 0.08183 D49 -3.06565 0.00000 0.00015 -0.00017 -0.00003 -3.06568 D50 2.17133 0.00000 0.00026 -0.00030 -0.00004 2.17129 D51 -0.97615 0.00000 0.00034 -0.00041 -0.00007 -0.97622 D52 -2.00903 -0.00001 0.00009 -0.00010 -0.00001 -2.00904 D53 1.12668 -0.00001 0.00016 -0.00021 -0.00004 1.12663 D54 1.01967 0.00000 0.00041 -0.00019 0.00022 1.01988 D55 3.11438 -0.00000 0.00046 -0.00026 0.00021 3.11459 D56 -1.07285 0.00000 0.00036 -0.00019 0.00017 -1.07268 D57 -1.10555 -0.00000 0.00047 -0.00036 0.00011 -1.10544 D58 0.98916 -0.00001 0.00053 -0.00042 0.00010 0.98926 D59 3.08511 -0.00000 0.00042 -0.00035 0.00007 3.08518 D60 3.09548 0.00000 0.00039 -0.00018 0.00021 3.09569 D61 -1.09299 0.00000 0.00045 -0.00025 0.00020 -1.09279 D62 1.00296 0.00000 0.00034 -0.00018 0.00017 1.00313 D63 2.29551 0.00001 0.00057 0.00050 0.00108 2.29659 D64 -0.85459 0.00001 0.00034 0.00049 0.00083 -0.85376 D65 -1.84791 0.00001 0.00065 0.00051 0.00117 -1.84674 D66 1.28518 0.00001 0.00042 0.00050 0.00092 1.28610 D67 0.24351 0.00001 0.00075 0.00035 0.00110 0.24461 D68 -2.90659 0.00001 0.00051 0.00034 0.00086 -2.90573 D69 -0.01003 0.00000 -0.00004 0.00010 0.00006 -0.00997 D70 3.14058 -0.00000 -0.00006 0.00005 -0.00002 3.14056 D71 3.11251 0.00000 0.00006 0.00013 0.00018 3.11269 D72 -0.02007 0.00000 0.00003 0.00008 0.00011 -0.01996 D73 2.93895 0.00001 0.00054 0.00023 0.00076 2.93971 D74 -0.20188 0.00001 0.00050 0.00026 0.00076 -0.20112 D75 -0.21211 0.00001 0.00057 0.00028 0.00085 -0.21126 D76 2.93025 0.00001 0.00053 0.00031 0.00084 2.93109 D77 3.13632 0.00000 -0.00003 0.00003 -0.00001 3.13631 D78 -0.01994 0.00000 -0.00001 0.00002 0.00001 -0.01993 D79 -0.00603 0.00000 0.00000 -0.00000 0.00000 -0.00603 D80 3.12089 -0.00000 0.00003 -0.00002 0.00001 3.12091 D81 -3.13915 -0.00000 0.00008 -0.00006 0.00002 -3.13913 D82 -0.00451 0.00000 0.00002 0.00001 0.00003 -0.00448 D83 0.00319 -0.00000 0.00004 -0.00002 0.00001 0.00320 D84 3.13783 0.00000 -0.00002 0.00004 0.00003 3.13786 D85 0.00480 0.00000 -0.00005 0.00003 -0.00002 0.00478 D86 3.13878 -0.00000 0.00000 -0.00001 -0.00000 3.13878 D87 -3.12231 0.00000 -0.00007 0.00004 -0.00003 -3.12234 D88 0.01168 -0.00000 -0.00002 0.00001 -0.00002 0.01166 D89 3.13853 -0.00000 0.00003 -0.00002 0.00002 3.13854 D90 -0.00067 -0.00000 0.00005 -0.00003 0.00002 -0.00065 D91 0.00451 0.00000 -0.00001 0.00002 0.00000 0.00451 D92 -3.13469 0.00000 -0.00000 0.00001 0.00001 -3.13469 D93 -3.14132 0.00000 0.00001 -0.00001 -0.00000 -3.14133 D94 0.00276 -0.00000 0.00002 -0.00002 -0.00001 0.00275 D95 -0.00213 0.00000 -0.00000 0.00000 -0.00000 -0.00213 D96 -3.14123 -0.00000 0.00000 -0.00001 -0.00001 -3.14124 D97 0.00084 0.00000 -0.00004 0.00002 -0.00001 0.00083 D98 -3.13375 -0.00000 0.00002 -0.00004 -0.00002 -3.13378 D99 3.13993 0.00000 -0.00005 0.00004 -0.00001 3.13992 D100 0.00533 -0.00000 0.00001 -0.00003 -0.00002 0.00531 D101 3.13388 -0.00000 0.00005 -0.00008 -0.00004 3.13384 D102 -0.01076 -0.00000 0.00009 -0.00010 -0.00001 -0.01077 D103 -0.00212 -0.00000 -0.00002 0.00001 -0.00001 -0.00213 D104 3.13642 -0.00000 0.00002 -0.00000 0.00002 3.13644 D105 0.02910 -0.00000 -0.00005 0.00010 0.00005 0.02915 D106 -3.13414 0.00000 0.00006 0.00001 0.00006 -3.13407 D107 -3.11819 -0.00000 0.00002 0.00000 0.00002 -3.11817 D108 0.00176 -0.00000 0.00013 -0.00009 0.00004 0.00179 D109 -3.14130 0.00000 -0.00003 0.00001 -0.00002 -3.14132 D110 -0.00107 0.00000 -0.00012 0.00010 -0.00002 -0.00109 D111 0.00336 0.00000 -0.00007 0.00003 -0.00004 0.00332 D112 -3.13959 0.00000 -0.00016 0.00012 -0.00005 -3.13964 D113 -3.13830 -0.00000 0.00007 -0.00005 0.00002 -3.13828 D114 -0.00194 0.00000 -0.00001 0.00003 0.00002 -0.00192 D115 0.00465 -0.00000 0.00016 -0.00013 0.00002 0.00468 D116 3.14101 -0.00000 0.00008 -0.00006 0.00003 3.14104 D117 -0.00491 0.00000 -0.00005 0.00005 0.00000 -0.00491 D118 3.13330 0.00000 -0.00008 0.00007 -0.00001 3.13330 D119 -3.14120 -0.00000 0.00003 -0.00003 0.00000 -3.14120 D120 -0.00299 0.00000 -0.00000 -0.00001 -0.00001 -0.00300 D121 3.12197 0.00000 0.00001 -0.00003 -0.00002 3.12195 D122 0.00182 0.00000 -0.00009 0.00006 -0.00003 0.00179 D123 -0.01632 0.00000 0.00004 -0.00005 -0.00001 -0.01633 D124 -3.13647 -0.00000 -0.00007 0.00004 -0.00002 -3.13649 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007280 0.000006 NO RMS Displacement 0.001366 0.000004 NO Predicted change in Energy=-1.030270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900547 8.102522 6.703622 2 9 0 -1.707497 11.025055 3.032734 3 9 0 2.318423 9.184261 -0.078132 4 8 0 1.179674 8.318013 4.484816 5 7 0 1.079337 11.285105 4.983397 6 7 0 2.361003 11.071796 5.344362 7 7 0 2.165180 13.019664 4.215724 8 7 0 -0.478331 7.324815 6.511217 9 7 0 3.571398 4.009319 12.031885 10 6 0 2.968033 12.139003 4.862911 11 6 0 0.983940 12.443003 4.309323 12 6 0 0.045873 10.312947 5.238649 13 6 0 0.064129 9.133666 4.236354 14 6 0 -1.255514 8.315496 4.393351 15 6 0 -1.255396 7.085213 3.485466 16 6 0 -1.424751 7.892556 5.821946 17 6 0 -2.169007 7.376267 8.070913 18 6 0 -0.875708 7.028633 7.795160 19 6 0 2.817355 4.521442 11.315697 20 6 0 0.069998 6.386484 8.713216 21 6 0 -0.202746 6.284939 10.081247 22 6 0 0.691713 5.672651 10.937165 23 6 0 1.888265 5.151746 10.434370 24 6 0 2.174227 5.251452 9.070286 25 6 0 1.270026 5.863465 8.222415 26 6 0 0.189659 9.631585 2.809057 27 6 0 1.220322 9.179275 1.991719 28 6 0 1.314137 9.636715 0.690498 29 6 0 0.415486 10.538109 0.151515 30 6 0 -0.614620 10.999831 0.958948 31 6 0 -0.705443 10.540571 2.257445 32 1 0 4.027117 12.290011 4.990056 33 1 0 0.048177 12.814974 3.926546 34 1 0 1.005562 7.864487 5.326575 35 1 0 -2.084401 8.968922 4.122148 36 1 0 -2.725916 7.233319 8.980519 37 1 0 -1.115222 6.699012 10.486064 38 1 0 0.474873 5.600551 11.992892 39 1 0 3.098706 4.848369 8.683177 40 1 0 1.484642 5.935727 7.166737 41 1 0 1.941092 8.477095 2.378740 42 1 0 0.524778 10.870736 -0.869758 43 1 0 -1.342497 11.710336 0.596375 44 1 0 -0.909086 10.830006 5.204744 45 1 0 0.195843 9.919220 6.241144 46 1 0 -0.402465 6.451652 3.720878 47 1 0 -2.168831 6.510074 3.625367 48 1 0 -1.190348 7.382921 2.440481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841485 0.000000 3 F 8.625543 5.410549 0.000000 4 O 4.649488 4.215729 4.782012 0.000000 5 N 5.378428 3.411621 5.618537 3.010363 0.000000 6 N 6.192583 4.679583 5.741781 3.117319 1.348504 7 N 7.485287 4.513930 5.759427 4.811357 2.185652 8 N 2.551271 5.225176 7.395870 2.800307 4.521555 9 N 9.329029 12.572669 13.228851 9.013514 10.432095 10 C 7.356740 5.143054 5.793652 4.235699 2.076254 11 C 6.297752 3.299104 5.625834 4.133358 1.343207 12 C 3.964027 2.906452 5.891229 2.415270 1.441629 13 C 3.992490 2.857396 4.868181 1.404088 2.493474 14 C 2.844089 3.065498 5.789813 2.436906 3.823384 15 C 3.754726 3.991455 5.466023 2.906555 5.033276 16 C 1.731881 4.203831 7.105686 2.958371 4.299187 17 C 1.712333 6.237780 9.476962 4.996062 5.946722 18 C 2.538635 6.272476 8.765725 4.104323 5.463127 19 C 8.172501 11.462056 12.321126 7.984790 9.426869 20 C 3.975852 7.546105 9.495829 4.779283 6.239134 21 C 4.689359 8.626384 10.861646 6.112652 7.254893 22 C 6.060652 9.842991 11.675374 6.990626 8.191291 23 C 6.749688 10.109870 11.267604 6.776764 8.245335 24 C 6.283553 9.211639 9.958982 5.605307 7.369288 25 C 4.971297 7.901926 9.001439 4.472428 6.318368 26 C 5.201446 2.364527 3.614913 2.348141 2.872875 27 C 6.351613 3.614240 2.343104 2.637984 3.661220 28 C 7.501664 4.067410 1.343167 4.019193 4.604488 29 C 7.736812 3.611868 2.346659 4.928520 4.934145 30 C 6.827967 2.344270 3.602023 4.779475 4.375736 31 C 5.525491 1.356433 4.054412 3.668053 3.342243 32 H 8.274292 6.190074 6.184808 4.913244 3.114368 33 H 6.214042 2.661785 5.862895 4.670611 2.126200 34 H 4.148567 4.755164 5.716316 0.971884 3.438582 35 H 2.842665 2.357236 6.088808 3.348043 4.014436 36 H 2.443414 7.126751 10.550388 6.053225 6.846452 37 H 4.411814 8.638146 11.382821 6.625910 7.491841 38 H 6.754976 10.699178 12.726008 8.015768 9.045029 39 H 7.106278 9.652903 9.806597 5.774716 7.694010 40 H 4.913182 7.292529 7.983501 3.600137 5.791985 41 H 6.502797 4.498000 2.584315 2.245133 3.925784 42 H 8.760818 4.498478 2.586123 5.967977 5.893951 43 H 7.262390 2.557084 4.498705 5.743621 5.029122 44 H 3.694824 2.322311 6.405784 3.345343 2.051813 45 H 3.619656 3.890947 6.706621 2.572251 2.056242 46 H 4.226411 4.805482 5.413212 2.563214 5.210754 47 H 3.542168 4.577018 6.403329 3.901254 5.932602 48 H 4.649406 3.726036 4.679712 3.266605 5.181209 6 7 8 9 10 6 N 0.000000 7 N 2.259726 0.000000 8 N 4.843886 6.684964 0.000000 9 N 9.801357 12.010668 7.607272 0.000000 10 C 1.318791 1.356093 6.145790 10.855873 0.000000 11 C 2.201776 1.317812 5.760419 11.724331 2.082187 12 C 2.438617 3.586664 3.289856 9.915296 3.466220 13 C 3.203071 4.417672 2.956553 9.966453 4.225788 14 C 4.645515 5.819098 2.463903 10.009468 5.716471 15 C 5.694443 6.888493 3.133115 10.285930 6.728707 16 C 4.966648 6.461795 1.301206 8.865911 6.184546 17 C 6.450737 8.092935 2.300801 7.744539 7.704810 18 C 5.729736 7.612609 1.376278 6.844184 7.034792 19 C 8.875372 11.093003 6.465560 1.159214 9.984406 20 C 6.208867 8.283495 2.455591 5.378130 7.504326 21 C 7.205893 9.239479 3.728593 4.819502 8.459015 22 C 7.950896 10.066155 4.866997 3.501096 9.159252 23 C 7.821678 10.032565 5.070910 2.586529 9.001600 24 C 6.913306 9.160348 4.228916 3.502292 8.109900 25 C 6.049804 8.250215 2.849648 4.821435 7.317913 26 C 3.635479 4.166590 4.412866 11.318418 4.269053 27 C 4.015345 4.537349 5.172070 11.535204 4.478641 28 C 4.981349 4.959419 6.514491 12.860400 5.138662 29 C 5.570953 5.073198 7.181224 13.918623 5.592460 30 C 5.300129 4.734301 6.659730 13.747725 5.419783 31 C 4.383418 4.268634 5.337344 12.509529 4.778898 32 H 2.094163 2.144479 6.875040 10.879564 1.077325 33 H 3.224598 2.146445 6.090942 12.475943 3.139948 34 H 3.482007 5.399496 1.973970 8.149050 4.726284 35 H 5.067297 5.871645 3.315147 10.915570 6.010427 36 H 7.337049 8.950301 3.340279 7.704621 8.569800 37 H 7.592265 9.488353 4.073901 5.620357 8.825322 38 H 8.814474 10.880474 5.824984 3.481668 9.990186 39 H 7.100911 9.359469 4.862652 3.484435 8.231940 40 H 5.519807 7.704140 2.492495 5.633407 6.781496 41 H 3.962791 4.905065 4.925314 10.761139 4.542608 42 H 6.482857 5.759421 8.249762 14.926933 6.359362 43 H 6.055331 5.207479 7.413834 14.636356 6.080112 44 H 3.281987 3.901778 3.765474 10.639848 4.106382 45 H 2.611622 4.194445 2.694140 8.936106 3.809462 46 H 5.623005 7.069403 2.924749 9.530447 6.708983 47 H 6.654596 7.842636 3.442343 10.482059 7.720345 48 H 5.886630 6.795876 4.132945 11.227219 6.766137 11 12 13 14 15 11 C 0.000000 12 C 2.506144 0.000000 13 C 3.435563 1.547783 0.000000 14 C 4.696651 2.529416 1.560611 0.000000 15 C 5.865090 3.896821 2.549733 1.529003 0.000000 16 C 5.366227 2.891584 2.504241 1.499468 2.477827 17 C 7.054250 4.642359 4.772755 3.903984 4.684627 18 C 6.702592 4.262836 4.240230 3.656853 4.326757 19 C 10.733211 8.840427 8.886504 8.882678 9.190905 20 C 7.543937 5.243120 5.252555 4.913176 5.438222 21 C 8.523209 6.303762 6.507630 6.130550 6.727023 22 C 9.478995 7.377163 7.567916 7.321053 7.830350 23 C 9.565377 7.551683 7.589371 7.509099 7.868174 24 C 8.706432 6.695525 6.549122 6.559360 6.805528 25 C 7.660578 5.495388 5.295005 5.201205 5.505371 26 C 3.284166 2.527419 1.516857 2.516069 3.004950 27 C 4.009873 3.634156 2.525321 3.555800 3.570092 28 C 4.591315 4.769849 3.793240 4.696791 4.574331 29 C 4.608592 5.105511 4.333800 5.072024 5.082280 30 C 3.982857 4.384507 3.832057 4.405851 4.702990 31 C 3.268557 3.082834 2.547097 3.132991 3.708097 32 H 3.122136 4.452066 5.122095 6.637697 7.566945 33 H 1.077280 2.825201 3.694356 4.707740 5.892708 34 H 4.690211 2.631290 1.919816 2.487323 3.018092 35 H 4.638857 2.755185 2.157861 1.089757 2.154292 36 H 7.919843 5.582876 5.822608 4.937135 5.690340 37 H 8.692068 6.476421 6.810087 6.305066 7.012644 38 H 10.301239 8.246848 8.533200 8.253374 8.807630 39 H 9.015614 7.144660 6.880891 7.027290 7.139879 40 H 7.124616 4.994760 4.564188 4.567649 4.730844 41 H 4.513504 3.891180 2.721176 3.781938 3.657828 42 H 5.431918 6.152489 5.413131 6.115473 6.038806 43 H 4.442420 5.042914 4.676246 5.094068 5.454007 44 H 2.643309 1.086483 2.182315 2.664795 4.135133 45 H 3.274524 1.087431 2.157227 2.844768 4.210873 46 H 6.177756 4.173036 2.770672 2.157273 1.088260 47 H 6.753325 4.687156 3.498949 2.164138 1.088449 48 H 5.815885 4.235922 2.804278 2.165096 1.088510 16 17 18 19 20 16 C 0.000000 17 C 2.424525 0.000000 18 C 2.222922 1.367301 0.000000 19 C 7.716292 6.598670 5.684972 0.000000 20 C 3.586359 2.530883 1.466132 4.218916 0.000000 21 C 4.713743 3.016392 2.496428 3.708746 1.398646 22 C 5.964299 4.393339 3.764000 2.446818 2.417031 23 C 6.305757 5.195756 4.257662 1.427315 2.791602 24 C 5.520850 4.937334 3.753188 2.447120 2.417349 25 C 4.140204 3.760116 2.478778 3.709938 1.398035 26 C 3.835107 6.191680 5.724647 10.265537 6.738255 27 C 4.829358 7.189923 6.534410 10.544310 7.368951 28 C 6.072509 8.468320 7.878688 11.887831 8.745049 29 C 6.522209 8.910315 8.509342 12.907680 9.521453 30 C 5.827540 8.131813 7.910270 12.688980 9.048775 31 C 4.498339 6.778736 6.559648 11.432058 7.715875 32 H 7.053547 8.486962 7.719352 10.090982 8.023238 33 H 5.476518 7.188269 7.021500 11.447732 8.014871 34 H 2.480444 4.224646 3.214302 7.094232 3.811706 35 H 2.117313 4.258691 4.326277 9.775194 5.691074 36 H 3.479109 1.076087 2.206863 6.598120 2.933550 37 H 4.824350 2.720678 2.721578 4.571133 2.155322 38 H 6.851454 5.052245 4.635131 2.666513 3.396747 39 H 6.157546 5.874856 4.619317 2.667621 3.397023 40 H 3.755291 4.030117 2.675932 4.581506 2.143827 41 H 4.850387 7.106727 6.274552 9.812452 6.928003 42 H 7.579520 9.970125 9.581436 13.930353 10.590029 43 H 6.472156 8.679631 8.599926 13.560547 9.809263 44 H 3.045564 4.661614 4.600196 9.540864 5.745683 45 H 2.628577 3.925198 3.452344 7.858716 4.313606 46 H 2.745134 4.785226 4.142057 8.471966 5.015067 47 H 2.699977 4.529148 4.396390 9.378586 5.560022 48 H 3.427679 5.714857 5.375603 10.149837 6.475227 21 22 23 24 25 21 C 0.000000 22 C 1.381141 0.000000 23 C 2.404402 1.398528 0.000000 24 C 2.782111 2.420846 1.397298 0.000000 25 C 2.408725 2.782215 2.404477 1.382398 0.000000 26 C 8.014909 9.054908 9.005532 7.894749 6.683589 27 C 8.708775 9.622725 9.377925 8.151308 7.058231 28 C 10.085708 11.004335 10.741862 9.496901 8.424318 29 C 10.819947 11.835507 11.701243 10.516006 9.366000 30 C 10.276973 11.386403 11.412631 10.325470 9.093519 31 C 8.920481 10.049191 10.130590 9.092969 7.833177 32 H 8.937162 9.501710 9.228763 8.344028 7.703907 33 H 8.976896 10.028743 10.220702 9.390687 8.262619 34 H 5.153822 6.031697 5.850444 4.712653 3.529861 35 H 6.801121 8.063291 8.378368 7.512627 6.140703 36 H 2.911600 4.236076 5.266621 5.286517 4.291710 37 H 1.080715 2.126481 3.379000 3.862685 3.392883 38 H 2.140547 1.080175 2.151301 3.398721 3.862368 39 H 3.862372 3.399046 2.150321 1.080273 2.141679 40 H 3.385793 3.861874 3.384518 2.137115 1.079694 41 H 8.290368 9.092441 8.715153 7.432086 6.436608 42 H 11.894677 12.901604 12.741634 11.536963 10.406525 43 H 10.986208 12.145929 12.257205 11.220147 9.958296 44 H 6.703495 7.875375 8.210773 7.454495 6.206561 45 H 5.302195 6.350736 6.570863 5.805696 4.639876 46 H 6.365687 7.340222 7.211669 6.057721 4.838080 47 H 6.752375 7.895973 8.041617 7.077671 5.777257 48 H 7.782174 8.869093 8.852020 7.734199 6.464747 26 27 28 29 30 26 C 0.000000 27 C 1.391003 0.000000 28 C 2.398493 1.382472 0.000000 29 C 2.816969 2.424983 1.382240 0.000000 30 C 2.437594 2.783532 2.377026 1.387896 0.000000 31 C 1.389870 2.373248 2.711269 2.385671 1.380312 32 H 5.152675 5.152164 5.734670 6.286852 6.281729 33 H 3.376797 4.282030 4.709139 4.423786 3.541282 34 H 3.182173 3.591107 4.972848 5.854715 5.615295 35 H 2.708262 3.937534 4.875678 4.947496 4.036172 36 H 7.234583 8.258502 9.530099 9.936868 9.109872 37 H 8.321006 9.152069 10.511185 11.130348 10.464874 38 H 10.033613 10.648305 12.030756 12.829700 12.332361 39 H 8.114616 8.189058 9.486615 10.600097 10.549549 40 H 5.858815 6.113205 7.461103 8.458035 8.281829 41 H 2.141386 1.078124 2.141951 3.396437 3.861563 42 H 3.896342 3.396009 2.140162 1.079622 2.158485 43 H 3.400687 3.862809 3.371419 2.159287 1.079853 44 H 2.895301 4.193187 5.171564 5.232095 4.259381 45 H 3.444124 4.433360 5.669220 6.124936 5.452170 46 H 3.360655 3.614326 4.719593 5.487124 5.325336 47 H 3.996582 4.613003 5.524528 5.913663 5.448236 48 H 2.663974 3.039671 3.796639 4.215837 3.950751 31 32 33 34 35 31 C 0.000000 32 H 5.738016 0.000000 33 H 2.920060 4.151940 0.000000 34 H 4.416845 5.369200 5.232971 0.000000 35 H 2.801558 7.009533 4.402075 3.495467 0.000000 36 H 7.760151 9.332598 8.024531 5.260571 5.198809 37 H 9.090417 9.375982 9.043548 5.698805 6.825776 38 H 10.980704 10.315378 10.830323 7.060228 8.935570 39 H 9.389502 8.359374 9.767192 4.974434 8.040307 40 H 7.078291 7.181856 7.738624 2.708473 5.586399 41 H 3.358093 5.070385 4.979560 3.152814 4.414290 42 H 3.376662 6.972671 5.197282 6.903856 5.945069 43 H 2.129165 6.962271 3.774154 6.532896 4.527345 44 H 2.968470 5.152068 2.547594 3.532000 2.452960 45 H 4.131374 4.675953 3.710062 2.390400 3.254646 46 H 4.353469 7.437637 6.382573 2.560645 3.053944 47 H 4.500846 8.582530 6.690111 3.847767 2.509951 48 H 3.199904 7.602750 5.766240 3.658341 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.268587 0.000000 38 H 4.688856 2.450622 0.000000 39 H 6.301001 4.942921 4.290046 0.000000 40 H 4.764698 4.284837 4.942039 2.467213 0.000000 41 H 8.179940 8.844848 10.141805 7.365707 5.439835 42 H 10.992077 12.208504 13.900543 11.582425 9.479499 43 H 9.604759 11.089228 13.058059 11.498141 9.192849 44 H 5.522093 6.708200 8.679948 7.996366 5.790796 45 H 4.822335 5.487074 7.198011 6.332746 4.287883 46 H 5.802865 6.807125 8.361836 6.281172 3.962485 47 H 5.432410 6.943699 8.822238 7.489302 5.120453 48 H 6.719557 8.074948 9.858923 7.986939 5.620270 41 42 43 44 45 41 H 0.000000 42 H 4.276471 0.000000 43 H 4.940914 2.518172 0.000000 44 H 4.652526 6.241570 4.711676 0.000000 45 H 4.477028 7.181818 6.118660 1.767632 0.000000 46 H 3.375797 6.439101 6.188694 4.650646 4.328249 47 H 4.723845 6.817408 6.074565 4.768984 4.904717 48 H 3.317671 5.105310 4.706420 4.427488 4.774869 46 47 48 46 H 0.000000 47 H 1.769911 0.000000 48 H 1.768457 1.767271 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390755 0.0703729 0.0657151 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3376572382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2978137451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000299 -0.000393 0.000440 Rot= 1.000000 0.000014 -0.000001 -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= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3559 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2836 866. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598220 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001678 0.000002898 0.000000378 2 9 0.000000162 0.000005129 0.000006790 3 9 -0.000002705 -0.000001093 -0.000002390 4 8 0.000024538 -0.000004518 0.000002371 5 7 -0.000005768 -0.000017294 -0.000001786 6 7 0.000008020 -0.000004959 0.000015141 7 7 0.000002447 -0.000014965 0.000002468 8 7 -0.000013385 0.000014505 0.000000350 9 7 -0.000017908 -0.000000468 -0.000005803 10 6 -0.000008503 0.000014455 -0.000008295 11 6 0.000010951 -0.000012506 -0.000012886 12 6 -0.000000244 -0.000001563 -0.000005315 13 6 -0.000030870 -0.000003371 -0.000001315 14 6 0.000033059 0.000033458 0.000006796 15 6 -0.000019574 -0.000000791 -0.000000918 16 6 -0.000000226 -0.000017102 0.000010148 17 6 -0.000002199 -0.000000420 0.000000454 18 6 0.000001585 -0.000000259 0.000004721 19 6 0.000019716 -0.000011158 -0.000005021 20 6 -0.000002742 0.000002578 -0.000006190 21 6 0.000002039 -0.000008018 0.000009602 22 6 -0.000016502 0.000007929 -0.000013311 23 6 -0.000002909 -0.000005428 0.000006230 24 6 -0.000010933 0.000001553 -0.000007208 25 6 0.000005901 -0.000004770 0.000000126 26 6 0.000004897 0.000005368 -0.000001928 27 6 0.000005273 -0.000010101 0.000009650 28 6 -0.000010006 0.000008212 -0.000009664 29 6 0.000016264 -0.000004636 -0.000005501 30 6 -0.000001817 0.000001573 0.000012789 31 6 -0.000004108 0.000003759 -0.000013746 32 1 0.000004301 -0.000005020 -0.000000159 33 1 0.000011748 0.000015743 0.000011257 34 1 -0.000005548 -0.000003893 -0.000001825 35 1 -0.000002940 0.000009386 -0.000000611 36 1 -0.000001065 0.000006524 0.000002723 37 1 0.000000808 -0.000001937 0.000002850 38 1 -0.000002536 -0.000001626 0.000002841 39 1 0.000000841 -0.000005343 -0.000004512 40 1 0.000002273 -0.000004322 -0.000000507 41 1 -0.000004844 0.000004410 0.000000489 42 1 0.000001038 0.000000871 0.000001458 43 1 0.000000410 0.000003844 0.000002062 44 1 0.000002218 0.000007249 0.000000044 45 1 0.000008284 -0.000009195 -0.000002260 46 1 0.000003207 0.000003998 0.000002096 47 1 0.000001387 0.000003746 0.000001682 48 1 -0.000002353 -0.000002433 -0.000004363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033458 RMS 0.000008841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023348 RMS 0.000005004 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=-1.03D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.80D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00342 0.00400 0.00479 0.00786 Eigenvalues --- 0.01079 0.01191 0.01325 0.01677 0.01776 Eigenvalues --- 0.01840 0.01864 0.01909 0.02115 0.02122 Eigenvalues --- 0.02149 0.02183 0.02191 0.02224 0.02227 Eigenvalues --- 0.02233 0.02243 0.02256 0.02261 0.02266 Eigenvalues --- 0.02281 0.02298 0.02308 0.02318 0.02320 Eigenvalues --- 0.02349 0.02416 0.02509 0.02618 0.02763 Eigenvalues --- 0.03751 0.04586 0.04976 0.05252 0.05471 Eigenvalues --- 0.05633 0.05662 0.05711 0.05993 0.06739 Eigenvalues --- 0.07350 0.07887 0.08115 0.09686 0.12765 Eigenvalues --- 0.15681 0.15860 0.15961 0.15965 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16012 0.16058 0.16198 0.16457 0.16873 Eigenvalues --- 0.19180 0.19622 0.21189 0.22031 0.22415 Eigenvalues --- 0.22718 0.22990 0.23427 0.23560 0.23825 Eigenvalues --- 0.24107 0.24482 0.24635 0.24990 0.25021 Eigenvalues --- 0.25056 0.25228 0.25675 0.25910 0.26237 Eigenvalues --- 0.29599 0.29859 0.30584 0.30854 0.31117 Eigenvalues --- 0.33556 0.34485 0.34695 0.34975 0.35033 Eigenvalues --- 0.35104 0.35287 0.35306 0.35832 0.35950 Eigenvalues --- 0.35993 0.36007 0.36012 0.36034 0.36195 Eigenvalues --- 0.36336 0.36414 0.36488 0.37224 0.37761 Eigenvalues --- 0.38863 0.40627 0.41241 0.42155 0.42917 Eigenvalues --- 0.43439 0.44122 0.46100 0.46153 0.46643 Eigenvalues --- 0.47289 0.47478 0.47801 0.47879 0.48434 Eigenvalues --- 0.48846 0.50023 0.50727 0.51807 0.53147 Eigenvalues --- 0.53537 0.54325 0.54498 0.56777 0.60264 Eigenvalues --- 0.64502 0.66634 1.28654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.11884597D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94574 -0.89348 0.03474 -0.00213 -0.08895 RFO-DIIS coefs: -0.00034 0.00442 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00166037 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27278 0.00000 0.00004 -0.00001 0.00003 3.27281 R2 3.23584 0.00000 -0.00004 0.00002 -0.00002 3.23582 R3 2.56329 0.00001 -0.00002 0.00001 -0.00001 2.56328 R4 2.53822 0.00000 0.00007 -0.00003 0.00004 2.53826 R5 2.65334 0.00002 0.00009 -0.00000 0.00009 2.65343 R6 1.83659 0.00000 -0.00001 0.00000 -0.00000 1.83659 R7 2.54830 0.00000 0.00001 0.00001 0.00002 2.54833 R8 2.53829 0.00000 -0.00005 0.00002 -0.00003 2.53826 R9 2.72428 -0.00001 0.00007 -0.00004 0.00002 2.72430 R10 2.49215 0.00001 -0.00001 0.00001 0.00001 2.49216 R11 2.56264 -0.00002 0.00002 -0.00003 -0.00002 2.56263 R12 2.49030 -0.00001 0.00004 -0.00003 0.00002 2.49032 R13 2.45892 -0.00001 -0.00004 -0.00000 -0.00005 2.45888 R14 2.60079 -0.00000 0.00003 -0.00001 0.00002 2.60081 R15 2.19060 -0.00001 -0.00000 -0.00001 -0.00001 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03576 -0.00000 0.00000 -0.00001 -0.00000 2.03576 R18 2.92489 -0.00002 -0.00006 -0.00000 -0.00006 2.92483 R19 2.05316 0.00000 0.00002 -0.00000 0.00002 2.05317 R20 2.05495 0.00000 -0.00001 0.00000 -0.00001 2.05494 R21 2.94913 -0.00002 -0.00006 -0.00005 -0.00011 2.94902 R22 2.86645 0.00001 -0.00008 0.00005 -0.00003 2.86642 R23 2.88940 0.00001 -0.00004 0.00005 0.00001 2.88941 R24 2.83358 0.00001 -0.00001 0.00004 0.00003 2.83362 R25 2.05934 0.00001 0.00002 0.00000 0.00002 2.05936 R26 2.05651 0.00000 -0.00001 0.00001 0.00000 2.05652 R27 2.05687 -0.00000 0.00002 -0.00002 0.00000 2.05687 R28 2.05699 0.00000 -0.00001 0.00001 0.00000 2.05699 R29 2.58382 0.00000 0.00001 0.00000 0.00001 2.58384 R30 2.03351 0.00000 -0.00001 0.00000 -0.00001 2.03350 R31 2.77059 -0.00000 0.00000 0.00000 0.00001 2.77060 R32 2.69723 0.00000 0.00002 -0.00001 0.00001 2.69725 R33 2.64306 0.00001 -0.00000 0.00002 0.00001 2.64307 R34 2.64190 0.00001 -0.00003 0.00003 0.00000 2.64190 R35 2.60998 -0.00001 0.00001 -0.00003 -0.00002 2.60996 R36 2.04226 -0.00000 -0.00000 -0.00000 -0.00001 2.04225 R37 2.64284 0.00001 -0.00003 0.00003 -0.00001 2.64283 R38 2.04123 0.00000 -0.00001 0.00001 0.00000 2.04124 R39 2.64051 0.00000 -0.00002 0.00001 -0.00001 2.64050 R40 2.61235 -0.00001 0.00002 -0.00002 -0.00000 2.61235 R41 2.04142 0.00000 -0.00001 0.00002 0.00000 2.04142 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00001 2.04032 R43 2.62862 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62647 0.00001 -0.00002 0.00002 0.00001 2.62648 R45 2.61249 0.00001 -0.00003 0.00003 -0.00000 2.61249 R46 2.03736 -0.00001 -0.00000 -0.00001 -0.00001 2.03735 R47 2.61205 -0.00001 -0.00000 -0.00002 -0.00002 2.61203 R48 2.62274 0.00001 -0.00000 0.00002 0.00002 2.62276 R49 2.04019 -0.00000 -0.00001 0.00000 -0.00001 2.04018 R50 2.60841 -0.00001 0.00002 -0.00002 -0.00000 2.60841 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 -0.00002 0.00001 -0.00001 1.56182 A2 1.85669 -0.00000 -0.00001 -0.00006 -0.00007 1.85662 A3 1.91579 -0.00000 0.00005 -0.00004 0.00001 1.91580 A4 2.12619 0.00000 -0.00011 0.00007 -0.00004 2.12615 A5 2.23859 0.00000 0.00005 -0.00001 0.00003 2.23862 A6 1.78416 -0.00001 -0.00006 0.00003 -0.00003 1.78414 A7 1.78504 0.00000 -0.00006 0.00004 -0.00002 1.78502 A8 1.95851 0.00001 0.00002 0.00002 0.00004 1.95855 A9 2.01224 0.00000 0.00007 -0.00004 0.00003 2.01227 A10 2.12098 -0.00000 -0.00000 0.00000 0.00000 2.12098 A11 2.14994 -0.00000 -0.00006 0.00003 -0.00003 2.14991 A12 1.92752 0.00000 0.00001 0.00000 0.00001 1.92753 A13 2.13845 0.00001 -0.00005 0.00008 0.00003 2.13848 A14 2.21715 -0.00001 0.00004 -0.00008 -0.00004 2.21711 A15 1.97217 -0.00000 -0.00003 0.00002 -0.00001 1.97216 A16 1.87931 -0.00000 0.00001 -0.00001 0.00000 1.87931 A17 1.88444 0.00000 -0.00009 0.00001 -0.00008 1.88436 A18 1.93131 0.00000 0.00008 -0.00001 0.00007 1.93138 A19 1.89599 -0.00001 0.00000 -0.00005 -0.00005 1.89595 A20 1.89895 0.00000 0.00003 0.00003 0.00006 1.89901 A21 1.91494 -0.00000 -0.00002 -0.00003 -0.00005 1.91489 A22 1.92780 0.00001 -0.00001 0.00002 0.00000 1.92780 A23 1.86654 -0.00000 0.00004 -0.00006 -0.00002 1.86652 A24 1.90109 -0.00001 -0.00002 -0.00000 -0.00002 1.90107 A25 1.93928 0.00001 0.00002 0.00005 0.00007 1.93935 A26 1.91424 0.00000 -0.00000 0.00002 0.00002 1.91426 A27 1.94125 -0.00000 0.00007 -0.00004 0.00003 1.94128 A28 1.91682 0.00001 0.00004 0.00007 0.00011 1.91693 A29 1.87946 -0.00000 -0.00005 0.00003 -0.00002 1.87944 A30 1.91640 -0.00001 -0.00002 -0.00007 -0.00009 1.91631 A31 1.91214 0.00000 0.00001 -0.00000 0.00000 1.91214 A32 1.89693 -0.00000 -0.00005 0.00001 -0.00004 1.89689 A33 1.91777 -0.00001 0.00006 -0.00009 -0.00003 1.91774 A34 1.92707 0.00000 -0.00003 0.00003 0.00001 1.92708 A35 1.92834 0.00001 -0.00002 0.00007 0.00005 1.92839 A36 1.89896 0.00000 -0.00001 0.00000 -0.00001 1.89895 A37 1.89659 -0.00000 0.00002 -0.00003 -0.00001 1.89658 A38 1.89448 -0.00000 -0.00002 0.00001 -0.00001 1.89447 A39 1.98561 -0.00000 0.00000 -0.00001 -0.00001 1.98560 A40 2.14958 0.00000 -0.00018 0.00007 -0.00011 2.14947 A41 2.14797 -0.00000 0.00018 -0.00006 0.00012 2.14809 A42 1.92932 -0.00000 0.00004 -0.00001 0.00003 1.92935 A43 2.10622 0.00000 -0.00006 -0.00000 -0.00006 2.10616 A44 2.24750 0.00000 0.00002 0.00001 0.00003 2.24753 A45 1.98946 -0.00000 -0.00005 -0.00001 -0.00006 1.98940 A46 2.08539 -0.00001 0.00003 -0.00002 0.00001 2.08540 A47 2.20831 0.00001 0.00001 0.00003 0.00005 2.20835 A48 2.11587 -0.00000 0.00002 -0.00001 0.00001 2.11589 A49 2.09175 0.00000 0.00003 0.00001 0.00004 2.09178 A50 2.07557 -0.00000 -0.00005 0.00000 -0.00005 2.07551 A51 2.10836 -0.00000 0.00002 -0.00000 0.00002 2.10839 A52 2.09811 0.00000 0.00004 0.00001 0.00005 2.09817 A53 2.07662 -0.00000 -0.00007 -0.00001 -0.00008 2.07654 A54 2.09026 0.00000 0.00002 0.00000 0.00002 2.09028 A55 2.10050 -0.00000 -0.00001 -0.00000 -0.00002 2.10048 A56 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A57 2.09372 0.00001 0.00002 0.00000 0.00002 2.09375 A58 2.09565 -0.00000 0.00001 -0.00000 0.00001 2.09566 A59 2.09381 -0.00000 -0.00003 -0.00000 -0.00003 2.09378 A60 2.09034 0.00000 0.00001 0.00001 0.00001 2.09035 A61 2.09248 0.00000 0.00001 -0.00000 0.00001 2.09248 A62 2.10036 -0.00000 -0.00001 -0.00000 -0.00002 2.10034 A63 2.10801 -0.00000 0.00004 -0.00001 0.00003 2.10804 A64 2.08155 0.00001 0.00001 0.00003 0.00004 2.08160 A65 2.09359 -0.00001 -0.00005 -0.00002 -0.00007 2.09352 A66 2.10305 -0.00000 0.00008 -0.00008 0.00001 2.10306 A67 2.13511 0.00000 -0.00010 0.00008 -0.00002 2.13509 A68 2.04502 0.00000 0.00001 -0.00001 0.00001 2.04502 A69 2.08949 -0.00000 -0.00004 0.00001 -0.00002 2.08946 A70 2.09002 -0.00000 0.00008 -0.00005 0.00003 2.09005 A71 2.10368 0.00000 -0.00004 0.00004 -0.00001 2.10367 A72 2.06906 0.00000 -0.00003 0.00002 -0.00002 2.06904 A73 2.07447 -0.00000 -0.00002 -0.00000 -0.00002 2.07444 A74 2.13966 0.00000 0.00006 -0.00002 0.00004 2.13970 A75 2.06308 -0.00000 -0.00003 0.00001 -0.00003 2.06305 A76 2.09898 0.00000 0.00004 -0.00002 0.00002 2.09900 A77 2.12112 0.00000 -0.00001 0.00001 0.00000 2.12112 A78 2.07765 0.00000 -0.00000 0.00001 0.00001 2.07766 A79 2.12215 0.00000 -0.00000 0.00000 0.00000 2.12215 A80 2.08338 -0.00000 0.00000 -0.00001 -0.00001 2.08337 A81 2.07432 -0.00000 -0.00003 0.00002 -0.00002 2.07430 A82 2.05721 0.00000 0.00004 -0.00002 0.00002 2.05723 A83 2.15147 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14108 -0.00002 -0.00017 -0.00007 -0.00024 3.14084 A85 3.14198 0.00000 -0.00008 0.00017 0.00009 3.14207 D1 0.00034 -0.00000 0.00007 -0.00020 -0.00013 0.00020 D2 3.13391 -0.00000 -0.00016 -0.00020 -0.00036 3.13355 D3 0.00541 0.00000 -0.00009 0.00018 0.00010 0.00550 D4 -3.11903 -0.00000 -0.00023 0.00006 -0.00018 -3.11921 D5 1.22917 -0.00000 -0.00023 0.00011 -0.00012 1.22904 D6 -0.86684 0.00001 -0.00019 0.00012 -0.00007 -0.86690 D7 -2.94897 0.00000 -0.00020 0.00012 -0.00008 -2.94905 D8 0.00643 -0.00000 0.00009 -0.00019 -0.00010 0.00633 D9 3.07639 0.00000 -0.00018 0.00006 -0.00011 3.07627 D10 -0.00830 0.00000 -0.00013 0.00026 0.00014 -0.00817 D11 -3.13846 0.00001 -0.00017 0.00042 0.00025 -3.13821 D12 -3.07236 -0.00000 0.00016 -0.00001 0.00015 -3.07221 D13 0.08066 0.00001 0.00012 0.00015 0.00027 0.08093 D14 -1.35904 -0.00000 -0.00045 -0.00008 -0.00053 -1.35958 D15 2.78593 -0.00000 -0.00053 -0.00009 -0.00062 2.78531 D16 0.73828 -0.00001 -0.00053 -0.00013 -0.00065 0.73763 D17 1.69666 0.00000 -0.00077 0.00022 -0.00055 1.69611 D18 -0.44156 -0.00000 -0.00085 0.00021 -0.00064 -0.44219 D19 -2.48920 -0.00001 -0.00084 0.00017 -0.00067 -2.48987 D20 -0.00273 0.00000 -0.00002 0.00006 0.00004 -0.00269 D21 3.13068 0.00000 -0.00010 0.00013 0.00003 3.13071 D22 -0.00201 0.00000 -0.00005 0.00009 0.00004 -0.00197 D23 -3.13527 0.00000 0.00003 0.00002 0.00004 -3.13522 D24 0.00608 -0.00000 0.00010 -0.00021 -0.00010 0.00597 D25 3.13559 -0.00001 0.00015 -0.00038 -0.00023 3.13537 D26 -0.00601 0.00000 -0.00003 0.00016 0.00013 -0.00588 D27 -3.13960 0.00000 0.00020 0.00016 0.00036 -3.13923 D28 0.01041 -0.00000 -0.00004 -0.00002 -0.00005 0.01036 D29 -3.13943 -0.00000 0.00008 -0.00009 -0.00001 -3.13944 D30 1.24385 -0.00000 -0.00025 0.00002 -0.00023 1.24362 D31 -2.92715 -0.00000 -0.00030 0.00003 -0.00027 -2.92742 D32 -0.81654 -0.00000 -0.00030 0.00008 -0.00022 -0.81676 D33 -2.93042 -0.00000 -0.00021 0.00003 -0.00019 -2.93061 D34 -0.81823 -0.00000 -0.00026 0.00003 -0.00022 -0.81846 D35 1.29237 -0.00000 -0.00026 0.00009 -0.00017 1.29220 D36 -0.84685 0.00000 -0.00013 0.00003 -0.00009 -0.84694 D37 1.26534 -0.00000 -0.00017 0.00004 -0.00013 1.26521 D38 -2.90724 0.00000 -0.00017 0.00009 -0.00008 -2.90732 D39 -0.97664 0.00000 0.00002 -0.00004 -0.00003 -0.97667 D40 1.14844 -0.00000 0.00006 -0.00011 -0.00004 1.14840 D41 -3.07192 0.00000 -0.00000 -0.00004 -0.00004 -3.07196 D42 -3.08094 0.00001 0.00006 -0.00002 0.00004 -3.08089 D43 -0.95585 0.00000 0.00011 -0.00008 0.00003 -0.95582 D44 1.10697 0.00001 0.00004 -0.00001 0.00003 1.10700 D45 1.07637 0.00000 0.00005 -0.00009 -0.00004 1.07633 D46 -3.08173 -0.00000 0.00010 -0.00015 -0.00005 -3.08179 D47 -1.01891 0.00000 0.00003 -0.00008 -0.00005 -1.01896 D48 0.08183 0.00000 -0.00006 0.00007 0.00001 0.08184 D49 -3.06568 0.00000 -0.00007 0.00004 -0.00003 -3.06571 D50 2.17129 0.00000 -0.00005 0.00003 -0.00002 2.17126 D51 -0.97622 0.00000 -0.00006 -0.00000 -0.00006 -0.97628 D52 -2.00904 -0.00000 -0.00007 0.00007 0.00001 -2.00904 D53 1.12663 -0.00000 -0.00007 0.00004 -0.00003 1.12660 D54 1.01988 0.00000 0.00036 -0.00038 -0.00002 1.01987 D55 3.11459 -0.00000 0.00037 -0.00041 -0.00004 3.11454 D56 -1.07268 0.00000 0.00031 -0.00033 -0.00002 -1.07270 D57 -1.10544 -0.00000 0.00028 -0.00040 -0.00012 -1.10556 D58 0.98926 -0.00001 0.00029 -0.00043 -0.00015 0.98912 D59 3.08518 -0.00000 0.00023 -0.00035 -0.00012 3.08506 D60 3.09569 0.00000 0.00035 -0.00037 -0.00002 3.09567 D61 -1.09279 -0.00000 0.00036 -0.00040 -0.00004 -1.09283 D62 1.00313 0.00000 0.00030 -0.00032 -0.00002 1.00311 D63 2.29659 0.00001 0.00086 0.00018 0.00104 2.29763 D64 -0.85376 0.00001 0.00061 0.00018 0.00079 -0.85297 D65 -1.84674 0.00000 0.00096 0.00013 0.00109 -1.84564 D66 1.28610 0.00000 0.00071 0.00013 0.00084 1.28694 D67 0.24461 0.00000 0.00093 0.00009 0.00102 0.24563 D68 -2.90573 0.00000 0.00067 0.00009 0.00077 -2.90497 D69 -0.00997 -0.00000 0.00009 -0.00014 -0.00005 -0.01002 D70 3.14056 -0.00000 -0.00004 -0.00005 -0.00009 3.14047 D71 3.11269 0.00000 0.00025 0.00000 0.00025 3.11294 D72 -0.01996 0.00000 0.00012 0.00009 0.00021 -0.01975 D73 2.93971 0.00000 0.00157 0.00021 0.00178 2.94149 D74 -0.20112 0.00000 0.00156 0.00020 0.00176 -0.19936 D75 -0.21126 0.00000 0.00170 0.00013 0.00183 -0.20944 D76 2.93109 0.00000 0.00169 0.00012 0.00181 2.93290 D77 3.13631 0.00000 0.00003 0.00003 0.00007 3.13638 D78 -0.01993 0.00000 0.00010 0.00005 0.00014 -0.01979 D79 -0.00603 0.00000 0.00004 0.00004 0.00009 -0.00594 D80 3.12091 0.00000 0.00011 0.00005 0.00016 3.12107 D81 -3.13913 -0.00000 -0.00000 -0.00004 -0.00005 -3.13918 D82 -0.00448 -0.00000 0.00000 -0.00002 -0.00002 -0.00450 D83 0.00320 -0.00000 -0.00002 -0.00005 -0.00007 0.00313 D84 3.13786 -0.00000 -0.00001 -0.00003 -0.00004 3.13781 D85 0.00478 -0.00000 -0.00005 -0.00001 -0.00005 0.00473 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12234 -0.00000 -0.00011 -0.00002 -0.00013 -3.12246 D88 0.01166 -0.00000 -0.00006 -0.00002 -0.00008 0.01158 D89 3.13854 -0.00000 0.00002 -0.00000 0.00002 3.13857 D90 -0.00065 -0.00000 0.00002 -0.00002 -0.00001 -0.00066 D91 0.00451 0.00000 -0.00002 -0.00000 -0.00003 0.00448 D92 -3.13469 -0.00000 -0.00003 -0.00003 -0.00006 -3.13474 D93 -3.14133 -0.00000 0.00001 -0.00001 -0.00000 -3.14133 D94 0.00275 -0.00000 -0.00000 -0.00002 -0.00002 0.00273 D95 -0.00213 0.00000 0.00001 0.00001 0.00003 -0.00211 D96 -3.14124 -0.00000 0.00000 0.00001 0.00001 -3.14123 D97 0.00083 0.00000 -0.00001 0.00002 0.00001 0.00084 D98 -3.13378 -0.00000 -0.00002 0.00000 -0.00002 -3.13380 D99 3.13992 0.00000 -0.00000 0.00003 0.00003 3.13995 D100 0.00531 -0.00000 -0.00001 0.00001 0.00000 0.00532 D101 3.13384 -0.00000 -0.00001 -0.00003 -0.00004 3.13380 D102 -0.01077 -0.00000 0.00002 -0.00006 -0.00004 -0.01081 D103 -0.00213 -0.00000 -0.00001 0.00000 -0.00000 -0.00214 D104 3.13644 -0.00000 0.00002 -0.00003 -0.00000 3.13644 D105 0.02915 0.00000 -0.00000 0.00010 0.00010 0.02925 D106 -3.13407 -0.00000 0.00006 -0.00002 0.00004 -3.13404 D107 -3.11817 0.00000 -0.00000 0.00007 0.00006 -3.11811 D108 0.00179 -0.00000 0.00005 -0.00006 -0.00000 0.00179 D109 -3.14132 0.00000 -0.00003 0.00004 0.00001 -3.14131 D110 -0.00109 0.00000 -0.00004 0.00005 0.00001 -0.00108 D111 0.00332 0.00000 -0.00005 0.00007 0.00001 0.00333 D112 -3.13964 0.00000 -0.00007 0.00008 0.00001 -3.13963 D113 -3.13828 -0.00000 0.00003 -0.00004 -0.00001 -3.13829 D114 -0.00192 -0.00000 0.00002 -0.00003 -0.00000 -0.00192 D115 0.00468 -0.00000 0.00004 -0.00005 -0.00001 0.00467 D116 3.14104 -0.00000 0.00004 -0.00004 0.00000 3.14104 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13330 0.00000 -0.00001 0.00001 -0.00000 3.13329 D119 -3.14120 -0.00000 0.00001 -0.00002 -0.00001 -3.14121 D120 -0.00300 -0.00000 -0.00001 -0.00001 -0.00001 -0.00301 D121 3.12195 -0.00000 0.00001 -0.00007 -0.00006 3.12189 D122 0.00179 0.00000 -0.00005 0.00006 0.00001 0.00179 D123 -0.01633 -0.00000 0.00002 -0.00008 -0.00006 -0.01639 D124 -3.13649 0.00000 -0.00004 0.00005 0.00001 -3.13648 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010378 0.000006 NO RMS Displacement 0.001660 0.000004 NO Predicted change in Energy=-5.558908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901041 8.101691 6.703352 2 9 0 -1.707318 11.025576 3.033133 3 9 0 2.317337 9.183849 -0.078813 4 8 0 1.179445 8.317632 4.484346 5 7 0 1.080214 11.284496 4.983435 6 7 0 2.361694 11.070787 5.344867 7 7 0 2.166983 13.018367 4.215508 8 7 0 -0.478365 7.325354 6.511403 9 7 0 3.571758 4.010851 12.032525 10 6 0 2.969277 12.137588 4.863207 11 6 0 0.985467 12.442241 4.309038 12 6 0 0.046328 10.312753 5.238621 13 6 0 0.064018 9.133623 4.236185 14 6 0 -1.255758 8.315827 4.393433 15 6 0 -1.256243 7.085606 3.485456 16 6 0 -1.424892 7.892709 5.822006 17 6 0 -2.169512 7.375355 8.070596 18 6 0 -0.875923 7.028528 7.795151 19 6 0 2.817790 4.522702 11.316070 20 6 0 0.069914 6.386671 8.713284 21 6 0 -0.204100 6.282648 10.080883 22 6 0 0.690524 5.670734 10.936882 23 6 0 1.888528 5.152640 10.434651 24 6 0 2.175737 5.254770 9.071016 25 6 0 1.271370 5.866405 8.223050 26 6 0 0.189382 9.631596 2.808907 27 6 0 1.219739 9.179058 1.991313 28 6 0 1.313338 9.636541 0.690093 29 6 0 0.414813 10.538182 0.151342 30 6 0 -0.614990 11.000128 0.959050 31 6 0 -0.705626 10.540832 2.257546 32 1 0 4.028388 12.288220 4.990576 33 1 0 0.049944 12.814599 3.926059 34 1 0 1.005377 7.864179 5.326150 35 1 0 -2.084534 8.969525 4.122496 36 1 0 -2.726594 7.232023 8.980031 37 1 0 -1.117762 6.694412 10.485371 38 1 0 0.472657 5.596734 11.992268 39 1 0 3.101328 4.853861 8.684302 40 1 0 1.487045 5.940503 7.167720 41 1 0 1.940435 8.476686 2.378107 42 1 0 0.523942 10.870822 -0.869940 43 1 0 -1.342774 11.710839 0.596690 44 1 0 -0.908406 10.830258 5.204924 45 1 0 0.196321 9.918796 6.241018 46 1 0 -0.403416 6.451804 3.720607 47 1 0 -2.169790 6.510697 3.625586 48 1 0 -1.191405 7.383318 2.440457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841961 0.000000 3 F 8.625560 5.410546 0.000000 4 O 4.649837 4.215730 4.782002 0.000000 5 N 5.379475 3.411898 5.618679 3.010186 0.000000 6 N 6.193335 4.680066 5.742717 3.117383 1.348517 7 N 7.486517 4.514358 5.759108 4.810864 2.185655 8 N 2.551255 5.224971 7.396005 2.800341 4.520913 9 N 9.329104 12.572353 13.229436 9.013686 10.430885 10 C 7.357665 5.143567 5.794235 4.235458 2.076242 11 C 6.299052 3.299388 5.625321 4.132888 1.343191 12 C 3.964998 2.906470 5.891266 2.415242 1.441640 13 C 3.992915 2.857350 4.868179 1.404137 2.493450 14 C 2.844035 3.065463 5.789771 2.436900 3.823332 15 C 3.754017 3.991420 5.465996 2.906586 5.033255 16 C 1.731895 4.203859 7.105700 2.958456 4.299183 17 C 1.712325 6.238090 9.477094 4.996457 5.947492 18 C 2.538663 6.272514 8.765936 4.104602 5.463102 19 C 8.172598 11.461719 12.321530 7.984868 9.425672 20 C 3.975889 7.545999 9.496109 4.779496 6.238683 21 C 4.689363 8.627039 10.862505 6.113639 7.256164 22 C 6.060666 9.843435 11.676216 6.991447 8.192051 23 C 6.749776 10.109597 11.267983 6.776880 8.244318 24 C 6.283667 9.210664 9.958768 5.604575 7.366551 25 C 4.971418 7.900940 9.001134 4.471563 6.315644 26 C 5.201733 2.364514 3.614913 2.348153 2.873019 27 C 6.351761 3.614233 2.343110 2.637971 3.661303 28 C 7.501735 4.067384 1.343190 4.019179 4.604660 29 C 7.736938 3.611885 2.346655 4.928532 4.934457 30 C 6.828174 2.344280 3.602023 4.779487 4.376101 31 C 5.525798 1.356428 4.054415 3.668071 3.342563 32 H 8.275120 6.190652 6.185751 4.913076 3.114361 33 H 6.215558 2.661933 5.861947 4.670136 2.126197 34 H 4.148879 4.755110 5.716327 0.971881 3.438259 35 H 2.842645 2.357191 6.088793 3.348052 4.014466 36 H 2.443363 7.127101 10.550522 6.053666 6.847416 37 H 4.411824 8.639584 11.384164 6.627542 7.494749 38 H 6.754946 10.700034 12.727185 8.016966 9.046740 39 H 7.106406 9.651365 9.805897 5.773298 7.689888 40 H 4.913417 7.290866 7.982538 3.598035 5.787475 41 H 6.502942 4.497999 2.584297 2.245138 3.925750 42 H 8.760898 4.498494 2.586122 5.967985 5.894283 43 H 7.262607 2.557095 4.498711 5.743633 5.029530 44 H 3.696073 2.322301 6.405775 3.345392 2.051828 45 H 3.620673 3.890929 6.706647 2.572189 2.056190 46 H 4.225758 4.805432 5.413146 2.563213 5.210644 47 H 3.540993 4.577010 6.403329 3.901264 5.932575 48 H 4.648783 3.726054 4.679733 3.266703 5.181330 6 7 8 9 10 6 N 0.000000 7 N 2.259742 0.000000 8 N 4.843038 6.684265 0.000000 9 N 9.799578 12.008934 7.607379 0.000000 10 C 1.318794 1.356083 6.144948 10.853846 0.000000 11 C 2.201779 1.317820 5.759839 11.723032 2.082167 12 C 2.438612 3.586682 3.289350 9.914623 3.466207 13 C 3.203294 4.417479 2.956456 9.966441 4.225812 14 C 4.645535 5.818995 2.463975 10.009668 5.716421 15 C 5.694607 6.888331 3.133517 10.286695 6.728725 16 C 4.966495 6.461793 1.301181 8.865995 6.184417 17 C 6.451174 8.093854 2.300774 7.744607 7.705411 18 C 5.729391 7.612575 1.376288 6.844236 7.034512 19 C 8.873596 11.091342 6.465626 1.159209 9.982429 20 C 6.208014 8.282939 2.455609 5.378178 7.503496 21 C 7.206901 9.240918 3.728759 4.819447 8.460189 22 C 7.951353 10.067001 4.867128 3.501022 9.159828 23 C 7.820119 10.031198 5.070971 2.586531 8.999917 24 C 6.909762 9.156935 4.228853 3.502391 8.106081 25 C 6.046349 8.247004 2.849533 4.821510 7.314313 26 C 3.636111 4.166492 4.412835 11.318497 4.269422 27 C 4.016096 4.537027 5.172136 11.535523 4.479013 28 C 4.982272 4.959235 6.514555 12.860778 5.139285 29 C 5.571958 5.073348 7.181254 13.918867 5.593305 30 C 5.301040 4.734678 6.659673 13.747752 5.420629 31 C 4.384159 4.268920 5.337250 12.509471 4.779541 32 H 2.094166 2.144452 6.874138 10.877150 1.077325 33 H 3.224606 2.146429 6.090560 12.474932 3.139920 34 H 3.481707 5.398936 1.973993 8.149227 4.725806 35 H 5.067390 5.871726 3.315109 10.915614 6.010514 36 H 7.337657 8.951512 3.340265 7.704732 8.570634 37 H 7.595003 9.491741 4.074229 5.620212 8.828408 38 H 8.815990 10.882527 5.825157 3.481533 9.991967 39 H 7.095707 9.354265 4.862507 3.484619 8.226231 40 H 5.514310 7.698963 2.492268 5.633463 6.775814 41 H 3.963392 4.904511 4.925474 10.761630 4.542734 42 H 6.483914 5.759628 8.249799 14.927223 6.360294 43 H 6.056231 5.208058 7.413738 14.636283 6.081042 44 H 3.281920 3.901895 3.765126 10.639188 4.106374 45 H 2.611324 4.194465 2.693372 8.935264 3.809290 46 H 5.623083 7.069062 2.925278 9.531434 6.708855 47 H 6.654676 7.842537 3.442750 10.482901 7.720339 48 H 5.887065 6.795833 4.133326 11.228046 6.766393 11 12 13 14 15 11 C 0.000000 12 C 2.506158 0.000000 13 C 3.435306 1.547753 0.000000 14 C 4.696542 2.529325 1.560554 0.000000 15 C 5.864903 3.896762 2.549718 1.529008 0.000000 16 C 5.366297 2.891615 2.504306 1.499485 2.477766 17 C 7.055249 4.643095 4.773140 3.903967 4.684178 18 C 6.702689 4.262924 4.240419 3.656925 4.326820 19 C 10.731962 8.839744 8.886429 8.882820 9.191558 20 C 7.543576 5.242895 5.252637 4.913264 5.438509 21 C 8.524661 6.304915 6.508490 6.130815 6.726916 22 C 9.479905 7.377906 7.568583 7.321288 7.830422 23 C 9.564357 7.551105 7.589337 7.509234 7.868751 24 C 8.703615 6.693640 6.548316 6.559345 6.806535 25 C 7.657862 5.493410 5.294101 5.201155 5.506367 26 C 3.283881 2.527440 1.516844 2.516029 3.004932 27 C 4.009377 3.634168 2.525313 3.555761 3.570083 28 C 4.590884 4.769873 3.793217 4.696730 4.574284 29 C 4.608419 5.105586 4.333796 5.071982 5.082227 30 C 3.982910 4.384582 3.832037 4.405797 4.702916 31 C 3.268604 3.082899 2.547077 3.132939 3.708036 32 H 3.122113 4.452056 5.122188 6.637672 7.567027 33 H 1.077277 2.825255 3.694044 4.707680 5.892505 34 H 4.689730 2.631150 1.919810 2.487304 3.018154 35 H 4.638907 2.755098 2.157807 1.089769 2.154306 36 H 7.921108 5.583739 5.823030 4.937092 5.689791 37 H 8.695298 6.478879 6.811658 6.305533 7.012205 38 H 10.303202 8.248293 8.534249 8.253677 8.807479 39 H 9.011288 7.141795 6.879488 7.027159 7.141226 40 H 7.120129 4.991358 4.562337 4.567472 4.732437 41 H 4.512880 3.891186 2.721205 3.781939 3.657879 42 H 5.431775 6.152567 5.413123 6.115425 6.038741 43 H 4.442655 5.042993 4.676220 5.094010 5.453920 44 H 2.643455 1.086492 2.182346 2.664871 4.135212 45 H 3.274610 1.087428 2.157164 2.844577 4.210704 46 H 6.177425 4.172957 2.770645 2.157259 1.088263 47 H 6.753219 4.687077 3.498925 2.164148 1.088451 48 H 5.815760 4.235952 2.804335 2.165139 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424515 0.000000 18 C 2.222944 1.367308 0.000000 19 C 7.716349 6.598781 5.685028 0.000000 20 C 3.586374 2.530923 1.466136 4.218969 0.000000 21 C 4.713880 3.016306 2.496448 3.708762 1.398653 22 C 5.964404 4.393305 3.764018 2.446840 2.417046 23 C 6.305809 5.195855 4.257711 1.427322 2.791648 24 C 5.520808 4.937500 3.753222 2.447126 2.417367 25 C 4.140138 3.760297 2.478809 3.709949 1.398035 26 C 3.835149 6.191960 5.724812 10.265532 6.738359 27 C 4.829387 7.190136 6.534610 10.544502 7.369153 28 C 6.072510 8.468473 7.878861 11.888066 8.745247 29 C 6.522229 8.910488 8.509494 12.907806 9.521599 30 C 5.827549 8.132011 7.910371 12.688928 9.048824 31 C 4.498363 6.778993 6.559752 11.431938 7.715897 32 H 7.053372 8.487445 7.718955 10.088642 8.022241 33 H 5.476746 7.189474 7.021803 11.446781 8.014747 34 H 2.480503 4.225027 3.214587 7.094325 3.811928 35 H 2.117308 4.258648 4.326269 9.775199 5.691055 36 H 3.479089 1.076084 2.206883 6.598310 2.933638 37 H 4.824647 2.720478 2.721654 4.571100 2.155359 38 H 6.851594 5.052135 4.635137 2.666541 3.396755 39 H 6.157435 5.875059 4.619339 2.667632 3.397031 40 H 3.755187 4.030433 2.676020 4.581468 2.143850 41 H 4.850453 7.106970 6.274823 9.812794 6.928310 42 H 7.579528 9.970264 9.581579 13.930514 10.590181 43 H 6.472155 8.679815 8.599991 13.560410 9.809259 44 H 3.045774 4.662490 4.600379 9.540226 5.745534 45 H 2.628484 3.926017 3.452345 7.857867 4.313233 46 H 2.745087 4.784814 4.142196 8.472819 5.015487 47 H 2.699832 4.528327 4.396307 9.379319 5.560245 48 H 3.427662 5.714474 5.375700 10.150530 6.475537 21 22 23 24 25 21 C 0.000000 22 C 1.381132 0.000000 23 C 2.404405 1.398525 0.000000 24 C 2.782084 2.420814 1.397290 0.000000 25 C 2.408694 2.782184 2.404479 1.382398 0.000000 26 C 8.015729 9.055581 9.005560 7.894062 6.682837 27 C 8.709630 9.623493 9.378128 8.150838 7.057683 28 C 10.086533 11.005099 10.742096 9.496500 8.423843 29 C 10.820739 11.836213 11.701382 10.515506 9.365450 30 C 10.277708 11.387007 11.412613 10.324790 9.092808 31 C 8.921225 10.049774 10.130513 9.092198 7.832370 32 H 8.938237 9.502158 9.226779 8.339767 7.699983 33 H 8.978462 10.029794 10.219969 9.388322 8.260351 34 H 5.154761 6.032466 5.850571 4.711982 3.529006 35 H 6.801302 8.063424 8.378372 7.512467 6.140519 36 H 2.911385 4.235987 5.266793 5.286838 4.292044 37 H 1.080712 2.126423 3.378967 3.862656 3.392881 38 H 2.140531 1.080177 2.151298 3.398697 3.862340 39 H 3.862347 3.399026 2.150319 1.080275 2.141670 40 H 3.385787 3.861839 3.384487 2.137068 1.079689 41 H 8.291296 9.093309 8.715496 7.431765 6.436193 42 H 11.895457 12.902314 12.741800 11.536510 10.406023 43 H 10.986890 12.146470 12.257111 11.219401 9.957537 44 H 6.704609 7.876078 8.210252 7.452830 6.204864 45 H 5.303439 6.351488 6.570111 5.803457 4.637461 46 H 6.365646 7.340395 7.212435 6.059026 4.839380 47 H 6.751800 7.895694 8.042240 7.079101 5.778700 48 H 7.782181 8.869263 8.852629 7.735158 6.465653 26 27 28 29 30 26 C 0.000000 27 C 1.391002 0.000000 28 C 2.398473 1.382470 0.000000 29 C 2.816979 2.424998 1.382229 0.000000 30 C 2.437594 2.783540 2.377006 1.387905 0.000000 31 C 1.389873 2.373255 2.711248 2.385684 1.380311 32 H 5.153184 5.152764 5.735595 6.287984 6.282781 33 H 3.376238 4.281218 4.708258 4.423086 3.540845 34 H 3.182157 3.591100 4.972839 5.854716 5.615276 35 H 2.708237 3.937521 4.875637 4.947473 4.036124 36 H 7.234890 8.258734 9.530259 9.937046 9.110084 37 H 8.322486 9.153492 10.512557 11.131735 10.466268 38 H 10.034664 10.649427 12.031873 12.830775 12.333351 39 H 8.113350 8.188028 9.485690 10.599069 10.548324 40 H 5.857247 6.111864 7.459928 8.456825 8.280455 41 H 2.141400 1.078118 2.141940 3.396435 3.861565 42 H 3.896348 3.396022 2.140163 1.079618 2.158493 43 H 3.400685 3.862819 3.371405 2.159299 1.079854 44 H 2.895311 4.193181 5.171538 5.232104 4.259389 45 H 3.444114 4.433350 5.669229 6.124992 5.452219 46 H 3.360608 3.614278 4.719514 5.487043 5.325243 47 H 3.996582 4.613016 5.524510 5.913644 5.448194 48 H 2.664034 3.039741 3.796647 4.215821 3.950714 31 32 33 34 35 31 C 0.000000 32 H 5.738789 0.000000 33 H 2.919732 4.151902 0.000000 34 H 4.416824 5.368738 5.232568 0.000000 35 H 2.801505 7.009644 4.402179 3.495443 0.000000 36 H 7.760434 9.333310 8.026017 5.260996 5.198730 37 H 9.091859 9.379037 9.046811 5.700319 6.826197 38 H 10.981679 10.317117 10.832359 7.061319 8.935785 39 H 9.388170 8.353008 9.763461 4.973149 8.040020 40 H 7.076767 7.175785 7.734779 2.706273 5.586102 41 H 3.358105 5.070732 4.978714 3.152849 4.414313 42 H 3.376670 6.973938 5.196591 6.903855 5.945040 43 H 2.129159 6.963403 3.773943 6.532871 4.527287 44 H 2.968488 5.152042 2.547850 3.531981 2.453009 45 H 4.131402 4.675737 3.710274 2.390189 3.254466 46 H 4.353393 7.437571 6.382234 2.560717 3.053947 47 H 4.500811 8.582563 6.690044 3.847794 2.509985 48 H 3.199896 7.603118 5.766001 3.658456 2.478505 36 37 38 39 40 36 H 0.000000 37 H 2.267910 0.000000 38 H 4.688598 2.450524 0.000000 39 H 6.301412 4.942894 4.290037 0.000000 40 H 4.765212 4.284881 4.942007 2.467128 0.000000 41 H 8.180205 8.846287 10.143007 7.364824 5.438582 42 H 10.992214 12.209860 13.901620 11.581463 9.478375 43 H 9.604955 11.090590 13.058993 11.496855 9.191469 44 H 5.523092 6.710602 8.681311 7.993833 5.787958 45 H 4.823316 5.489809 7.199546 6.329476 4.283871 46 H 5.802365 6.806702 8.361760 6.282907 3.964576 47 H 5.431429 6.942418 8.821521 7.491355 5.122917 48 H 6.719057 8.074692 9.858909 7.988198 5.621639 41 42 43 44 45 41 H 0.000000 42 H 4.276465 0.000000 43 H 4.940917 2.518186 0.000000 44 H 4.652536 6.241574 4.711679 0.000000 45 H 4.477018 7.181881 6.118715 1.767676 0.000000 46 H 3.375810 6.439009 6.188595 4.650707 4.328070 47 H 4.723905 6.817378 6.074508 4.769068 4.904499 48 H 3.317795 5.105275 4.706361 4.427613 4.774798 46 47 48 46 H 0.000000 47 H 1.769909 0.000000 48 H 1.768454 1.767268 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390684 0.0703800 0.0657107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3313446231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2915013823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000903 -0.000496 0.000695 Rot= 1.000000 0.000021 -0.000017 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3169 2641. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598226 A.U. after 7 cycles NFock= 7 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 -0.000000801 -0.000006235 -0.000001979 2 9 -0.000001905 0.000005996 0.000004226 3 9 -0.000013575 0.000004021 0.000007315 4 8 0.000005346 0.000004646 -0.000001667 5 7 -0.000005136 -0.000027231 0.000015634 6 7 0.000003191 -0.000001752 -0.000006285 7 7 -0.000009688 -0.000013934 0.000015718 8 7 0.000000855 -0.000002447 -0.000001489 9 7 -0.000002605 -0.000004308 -0.000005113 10 6 0.000008917 0.000011212 -0.000005220 11 6 0.000012330 -0.000001899 -0.000025543 12 6 0.000008319 0.000021692 0.000003404 13 6 -0.000004440 -0.000021172 0.000008702 14 6 0.000018678 0.000027432 0.000008056 15 6 -0.000017999 -0.000006218 -0.000004821 16 6 -0.000014842 0.000002268 0.000008067 17 6 0.000002876 0.000005242 0.000007744 18 6 -0.000004741 0.000001330 -0.000003084 19 6 -0.000008658 -0.000004696 -0.000000980 20 6 -0.000004104 0.000001282 -0.000004346 21 6 0.000001196 -0.000003656 0.000010127 22 6 -0.000015333 0.000005956 -0.000003566 23 6 0.000009944 -0.000008367 -0.000000244 24 6 -0.000009322 0.000001462 -0.000008715 25 6 0.000007957 -0.000006368 -0.000003961 26 6 0.000002845 0.000006648 -0.000004168 27 6 -0.000001145 -0.000004956 0.000006978 28 6 0.000013297 -0.000002671 -0.000024615 29 6 0.000002740 -0.000000709 0.000004632 30 6 -0.000001934 0.000003177 0.000008928 31 6 0.000003579 0.000003461 -0.000013683 32 1 0.000005047 -0.000006856 0.000001151 33 1 0.000009109 0.000010034 0.000005199 34 1 -0.000003795 0.000000936 -0.000000865 35 1 0.000000974 0.000002738 -0.000000174 36 1 -0.000001075 0.000005096 0.000002654 37 1 0.000000077 -0.000000455 0.000000870 38 1 -0.000001991 -0.000001891 0.000001354 39 1 -0.000000482 -0.000005004 -0.000004071 40 1 -0.000000439 -0.000004135 0.000000221 41 1 -0.000003713 0.000001315 0.000003040 42 1 0.000001995 0.000001037 -0.000000236 43 1 0.000001563 0.000003490 0.000001744 44 1 0.000002968 -0.000000919 -0.000000226 45 1 0.000002140 -0.000004021 -0.000001132 46 1 0.000002256 0.000003808 0.000001341 47 1 0.000002165 0.000004938 0.000001358 48 1 -0.000002640 0.000000678 -0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027432 RMS 0.000007902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016185 RMS 0.000003851 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= -5.83D-08 DEPred=-5.56D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.68D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00280 0.00384 0.00502 0.00799 Eigenvalues --- 0.01081 0.01196 0.01326 0.01678 0.01772 Eigenvalues --- 0.01839 0.01866 0.01913 0.02115 0.02122 Eigenvalues --- 0.02163 0.02183 0.02191 0.02223 0.02227 Eigenvalues --- 0.02234 0.02242 0.02256 0.02261 0.02267 Eigenvalues --- 0.02281 0.02298 0.02308 0.02317 0.02321 Eigenvalues --- 0.02378 0.02471 0.02520 0.02685 0.02851 Eigenvalues --- 0.03806 0.04578 0.04995 0.05240 0.05484 Eigenvalues --- 0.05633 0.05697 0.05894 0.05979 0.06730 Eigenvalues --- 0.07358 0.08078 0.08233 0.09694 0.12761 Eigenvalues --- 0.15656 0.15825 0.15915 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16027 0.16052 0.16179 0.16280 0.16871 Eigenvalues --- 0.19072 0.19588 0.21165 0.22037 0.22442 Eigenvalues --- 0.22640 0.22983 0.23522 0.23576 0.23814 Eigenvalues --- 0.24275 0.24550 0.24676 0.24986 0.25014 Eigenvalues --- 0.25028 0.25242 0.25702 0.26117 0.26273 Eigenvalues --- 0.29566 0.29848 0.30824 0.30874 0.31156 Eigenvalues --- 0.33477 0.34350 0.34773 0.34986 0.35030 Eigenvalues --- 0.35100 0.35295 0.35389 0.35834 0.35950 Eigenvalues --- 0.35994 0.36001 0.36014 0.36048 0.36168 Eigenvalues --- 0.36344 0.36411 0.36493 0.37193 0.37668 Eigenvalues --- 0.39058 0.40555 0.41376 0.42160 0.42916 Eigenvalues --- 0.43568 0.44268 0.46094 0.46237 0.46625 Eigenvalues --- 0.47286 0.47507 0.47830 0.47889 0.48383 Eigenvalues --- 0.48848 0.49948 0.50803 0.51830 0.53167 Eigenvalues --- 0.53418 0.53636 0.54575 0.56990 0.60254 Eigenvalues --- 0.64444 0.66694 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.14476953D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14618 0.19949 -0.45907 0.11341 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049905 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27281 -0.00000 0.00001 -0.00001 0.00000 3.27281 R2 3.23582 0.00000 -0.00000 0.00001 0.00000 3.23583 R3 2.56328 0.00001 -0.00000 0.00001 0.00001 2.56328 R4 2.53826 -0.00002 0.00002 -0.00003 -0.00001 2.53825 R5 2.65343 -0.00000 0.00005 -0.00003 0.00002 2.65345 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54833 0.00000 0.00001 0.00000 0.00001 2.54834 R8 2.53826 0.00001 -0.00001 0.00002 0.00001 2.53827 R9 2.72430 -0.00002 0.00001 -0.00003 -0.00002 2.72429 R10 2.49216 0.00000 0.00000 0.00000 0.00001 2.49217 R11 2.56263 -0.00001 -0.00001 -0.00001 -0.00002 2.56261 R12 2.49032 -0.00001 0.00001 -0.00002 -0.00001 2.49031 R13 2.45888 -0.00000 -0.00002 0.00001 -0.00001 2.45887 R14 2.60081 -0.00000 0.00000 -0.00000 -0.00000 2.60081 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03576 -0.00000 -0.00000 0.00000 -0.00000 2.03576 R18 2.92483 -0.00000 -0.00004 0.00003 -0.00001 2.92482 R19 2.05317 -0.00000 0.00001 -0.00001 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94902 -0.00001 -0.00005 -0.00000 -0.00005 2.94897 R22 2.86642 0.00001 -0.00001 0.00003 0.00002 2.86644 R23 2.88941 0.00001 -0.00000 0.00003 0.00003 2.88944 R24 2.83362 0.00001 0.00001 0.00001 0.00002 2.83364 R25 2.05936 -0.00000 0.00001 -0.00001 0.00000 2.05937 R26 2.05652 0.00000 0.00000 0.00001 0.00001 2.05653 R27 2.05687 -0.00001 0.00000 -0.00001 -0.00001 2.05687 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58384 -0.00000 0.00000 -0.00000 0.00000 2.58384 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77060 -0.00000 -0.00000 0.00000 0.00000 2.77060 R32 2.69725 -0.00001 0.00001 -0.00001 -0.00000 2.69724 R33 2.64307 0.00001 0.00000 0.00001 0.00001 2.64308 R34 2.64190 0.00001 -0.00000 0.00001 0.00001 2.64191 R35 2.60996 -0.00001 -0.00000 -0.00001 -0.00001 2.60995 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64283 0.00001 -0.00000 0.00001 0.00001 2.64284 R38 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R39 2.64050 0.00001 -0.00000 0.00001 0.00000 2.64050 R40 2.61235 -0.00001 -0.00000 -0.00000 -0.00001 2.61235 R41 2.04142 0.00000 0.00000 0.00000 0.00001 2.04143 R42 2.04032 -0.00000 0.00000 -0.00001 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62648 0.00001 -0.00000 0.00001 0.00001 2.62649 R45 2.61249 0.00001 -0.00000 0.00002 0.00001 2.61250 R46 2.03735 -0.00000 -0.00001 0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00001 -0.00000 -0.00001 2.61202 R48 2.62276 0.00000 0.00001 0.00000 0.00001 2.62277 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60841 -0.00001 -0.00000 -0.00001 -0.00001 2.60840 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56182 0.00000 -0.00000 0.00000 -0.00000 1.56182 A2 1.85662 -0.00001 -0.00002 -0.00003 -0.00004 1.85657 A3 1.91580 -0.00001 0.00001 -0.00002 -0.00001 1.91579 A4 2.12615 0.00001 -0.00002 0.00003 0.00001 2.12616 A5 2.23862 -0.00000 0.00001 -0.00001 0.00000 2.23862 A6 1.78414 0.00000 -0.00002 0.00003 0.00001 1.78414 A7 1.78502 0.00001 -0.00002 0.00003 0.00002 1.78503 A8 1.95855 0.00000 0.00001 0.00000 0.00001 1.95856 A9 2.01227 -0.00000 0.00003 -0.00004 -0.00001 2.01226 A10 2.12098 -0.00000 -0.00001 0.00000 -0.00000 2.12098 A11 2.14991 0.00001 -0.00002 0.00003 0.00002 2.14992 A12 1.92753 -0.00000 0.00000 -0.00001 -0.00000 1.92753 A13 2.13848 0.00001 0.00001 0.00003 0.00004 2.13852 A14 2.21711 -0.00001 -0.00001 -0.00003 -0.00004 2.21707 A15 1.97216 -0.00001 -0.00002 0.00002 -0.00001 1.97215 A16 1.87931 0.00000 -0.00000 0.00003 0.00003 1.87934 A17 1.88436 0.00000 -0.00002 0.00001 -0.00001 1.88434 A18 1.93138 0.00000 0.00004 -0.00002 0.00001 1.93140 A19 1.89595 -0.00000 -0.00002 -0.00002 -0.00004 1.89591 A20 1.89901 0.00000 0.00003 -0.00001 0.00002 1.89904 A21 1.91489 -0.00000 -0.00002 -0.00002 -0.00004 1.91485 A22 1.92780 0.00000 0.00002 0.00001 0.00002 1.92783 A23 1.86652 -0.00000 0.00002 -0.00004 -0.00002 1.86650 A24 1.90107 -0.00000 -0.00003 0.00002 -0.00000 1.90107 A25 1.93935 0.00000 0.00001 0.00002 0.00003 1.93938 A26 1.91426 0.00000 0.00000 0.00000 0.00001 1.91427 A27 1.94128 -0.00000 0.00001 -0.00001 0.00001 1.94129 A28 1.91693 0.00001 0.00004 0.00002 0.00007 1.91699 A29 1.87944 -0.00000 -0.00001 0.00001 0.00000 1.87945 A30 1.91631 -0.00001 -0.00004 -0.00003 -0.00007 1.91624 A31 1.91214 0.00000 0.00000 -0.00001 -0.00001 1.91213 A32 1.89689 -0.00000 -0.00001 0.00001 -0.00000 1.89688 A33 1.91774 -0.00001 -0.00001 -0.00004 -0.00005 1.91770 A34 1.92708 0.00000 -0.00000 0.00002 0.00002 1.92709 A35 1.92839 0.00001 0.00002 0.00001 0.00003 1.92842 A36 1.89895 0.00000 -0.00000 0.00001 0.00000 1.89895 A37 1.89658 -0.00000 -0.00000 -0.00001 -0.00001 1.89657 A38 1.89447 -0.00000 -0.00000 0.00001 0.00001 1.89448 A39 1.98560 -0.00000 -0.00000 -0.00000 -0.00000 1.98560 A40 2.14947 0.00001 -0.00003 0.00003 0.00000 2.14947 A41 2.14809 -0.00001 0.00003 -0.00003 -0.00000 2.14808 A42 1.92935 -0.00000 0.00000 -0.00000 0.00000 1.92936 A43 2.10616 0.00000 -0.00001 -0.00001 -0.00001 2.10614 A44 2.24753 0.00000 0.00000 0.00001 0.00001 2.24754 A45 1.98940 0.00000 -0.00001 0.00000 -0.00001 1.98939 A46 2.08540 -0.00000 -0.00000 0.00000 0.00000 2.08540 A47 2.20835 0.00000 0.00001 -0.00000 0.00001 2.20836 A48 2.11589 -0.00000 0.00000 -0.00001 -0.00001 2.11588 A49 2.09178 0.00000 0.00001 0.00001 0.00002 2.09180 A50 2.07551 0.00000 -0.00001 -0.00000 -0.00001 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00001 2.10840 A52 2.09817 0.00000 0.00001 -0.00000 0.00001 2.09817 A53 2.07654 -0.00000 -0.00001 -0.00000 -0.00002 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 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0.00084 0.00000 0.00000 0.00001 0.00001 0.00085 D98 -3.13380 0.00000 -0.00001 0.00002 0.00001 -3.13379 D99 3.13995 0.00000 0.00001 0.00000 0.00001 3.13996 D100 0.00532 0.00000 -0.00001 0.00002 0.00001 0.00533 D101 3.13380 -0.00000 -0.00002 -0.00000 -0.00002 3.13378 D102 -0.01081 -0.00000 -0.00002 -0.00002 -0.00004 -0.01085 D103 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D104 3.13644 -0.00000 0.00000 -0.00002 -0.00002 3.13642 D105 0.02925 0.00000 0.00002 0.00001 0.00004 0.02929 D106 -3.13404 -0.00000 0.00002 -0.00001 0.00001 -3.13403 D107 -3.11811 0.00000 0.00000 0.00002 0.00002 -3.11809 D108 0.00179 -0.00000 -0.00000 -0.00001 -0.00001 0.00177 D109 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14129 D110 -0.00108 0.00000 0.00001 0.00001 0.00002 -0.00106 D111 0.00333 0.00000 0.00000 0.00003 0.00003 0.00336 D112 -3.13963 0.00000 0.00000 0.00003 0.00003 -3.13960 D113 -3.13829 -0.00000 -0.00001 -0.00000 -0.00001 -3.13830 D114 -0.00192 -0.00000 0.00000 -0.00001 -0.00001 -0.00193 D115 0.00467 -0.00000 -0.00001 -0.00000 -0.00001 0.00465 D116 3.14104 -0.00000 0.00000 -0.00001 -0.00001 3.14103 D117 -0.00491 0.00000 0.00001 -0.00001 -0.00000 -0.00491 D118 3.13329 0.00000 0.00001 -0.00001 0.00000 3.13329 D119 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00301 0.00000 -0.00000 0.00000 0.00000 -0.00301 D121 3.12189 -0.00000 -0.00000 -0.00001 -0.00001 3.12188 D122 0.00179 0.00000 0.00000 0.00002 0.00002 0.00181 D123 -0.01639 -0.00000 -0.00001 -0.00001 -0.00002 -0.01641 D124 -3.13648 0.00000 -0.00000 0.00001 0.00001 -3.13647 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002777 0.000006 NO RMS Displacement 0.000499 0.000004 NO Predicted change in Energy=-1.523577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901387 8.101049 6.703170 2 9 0 -1.707252 11.025885 3.033136 3 9 0 2.316975 9.183497 -0.078975 4 8 0 1.179287 8.317606 4.484256 5 7 0 1.080456 11.284255 4.983568 6 7 0 2.361825 11.070312 5.345274 7 7 0 2.167716 13.017932 4.215907 8 7 0 -0.478457 7.325484 6.511385 9 7 0 3.572139 4.011647 12.032583 10 6 0 2.969708 12.137022 4.863784 11 6 0 0.986098 12.441965 4.309050 12 6 0 0.046322 10.312751 5.238601 13 6 0 0.063877 9.133649 4.236138 14 6 0 -1.255925 8.315954 4.393435 15 6 0 -1.256567 7.085757 3.485399 16 6 0 -1.425056 7.892697 5.821979 17 6 0 -2.169727 7.374910 8.070453 18 6 0 -0.876038 7.028408 7.795068 19 6 0 2.818084 4.523319 11.316095 20 6 0 0.069903 6.386722 8.713212 21 6 0 -0.204360 6.282185 10.080727 22 6 0 0.690359 5.670464 10.936753 23 6 0 1.888722 5.153065 10.434647 24 6 0 2.176174 5.255700 9.071100 25 6 0 1.271710 5.867139 8.223101 26 6 0 0.189234 9.631615 2.808845 27 6 0 1.219488 9.178913 1.991215 28 6 0 1.313089 9.636354 0.689973 29 6 0 0.414676 10.538118 0.151253 30 6 0 -0.615026 11.000232 0.959004 31 6 0 -0.705675 10.540968 2.257504 32 1 0 4.028811 12.287474 4.991431 33 1 0 0.050740 12.814583 3.925924 34 1 0 1.005202 7.864187 5.326076 35 1 0 -2.084676 8.969721 4.122582 36 1 0 -2.726832 7.231421 8.979850 37 1 0 -1.118310 6.693384 10.485137 38 1 0 0.472291 5.596067 11.992072 39 1 0 3.102040 4.855331 8.684476 40 1 0 1.487601 5.941601 7.167843 41 1 0 1.940103 8.476463 2.378010 42 1 0 0.523812 10.870726 -0.870039 43 1 0 -1.342722 11.711047 0.596668 44 1 0 -0.908301 10.830458 5.204832 45 1 0 0.196150 9.918699 6.240985 46 1 0 -0.403609 6.452040 3.720324 47 1 0 -2.170016 6.510753 3.625755 48 1 0 -1.192016 7.383484 2.440386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842496 0.000000 3 F 8.625572 5.410548 0.000000 4 O 4.649986 4.215760 4.781964 0.000000 5 N 5.380047 3.412075 5.618853 3.009998 0.000000 6 N 6.193690 4.680315 5.743219 3.117232 1.348521 7 N 7.487191 4.514707 5.759443 4.810621 2.185652 8 N 2.551249 5.225047 7.395910 2.800298 4.520653 9 N 9.329115 12.572253 13.229259 9.013559 10.430145 10 C 7.358136 5.143914 5.794846 4.235279 2.076254 11 C 6.299834 3.299603 5.625266 4.132597 1.343194 12 C 3.965548 2.906486 5.891324 2.415212 1.441630 13 C 3.993157 2.857388 4.868176 1.404147 2.493430 14 C 2.844047 3.065588 5.789706 2.436906 3.823316 15 C 3.753705 3.991524 5.465846 2.906640 5.033247 16 C 1.731896 4.204063 7.105646 2.958488 4.299208 17 C 1.712327 6.238434 9.477059 4.996537 5.947733 18 C 2.538668 6.272697 8.765859 4.104615 5.463024 19 C 8.172611 11.461650 12.321363 7.984753 9.424994 20 C 3.975897 7.546084 9.495991 4.779447 6.238373 21 C 4.689361 8.627277 10.862517 6.113747 7.256203 22 C 6.060661 9.843588 11.676195 6.991504 8.191901 23 C 6.749790 10.109570 11.267831 6.776781 8.243728 24 C 6.283688 9.210485 9.958478 5.604301 7.365595 25 C 4.971447 7.900798 9.000849 4.471274 6.314769 26 C 5.201955 2.364520 3.614913 2.348154 2.873137 27 C 6.351844 3.614237 2.343114 2.637939 3.661417 28 C 7.501834 4.067391 1.343186 4.019153 4.604851 29 C 7.737131 3.611889 2.346646 4.928511 4.934699 30 C 6.828481 2.344278 3.602021 4.779482 4.376350 31 C 5.526147 1.356431 4.054414 3.668084 3.342778 32 H 8.275497 6.191038 6.186604 4.912929 3.114371 33 H 6.216554 2.662151 5.861725 4.669920 2.126224 34 H 4.148967 4.755135 5.716284 0.971882 3.438000 35 H 2.842717 2.357361 6.088786 3.348062 4.014527 36 H 2.443357 7.127476 10.550493 6.053753 6.847714 37 H 4.411820 8.640008 11.384301 6.627792 7.495194 38 H 6.754933 10.700274 12.727242 8.017102 9.046794 39 H 7.106433 9.651045 9.805479 5.772882 7.688601 40 H 4.913487 7.290599 7.982113 3.597513 5.786258 41 H 6.502920 4.497993 2.584319 2.245073 3.925764 42 H 8.761084 4.498499 2.586109 5.967960 5.894537 43 H 7.262980 2.557089 4.498709 5.743632 5.029795 44 H 3.696902 2.322235 6.405739 3.345396 2.051839 45 H 3.621078 3.890899 6.706736 2.572188 2.056171 46 H 4.225576 4.805389 5.412680 2.563101 5.210425 47 H 3.540400 4.577310 6.403254 3.901227 5.932584 48 H 4.648460 3.726111 4.679769 3.266967 5.181498 6 7 8 9 10 6 N 0.000000 7 N 2.259729 0.000000 8 N 4.842597 6.683967 0.000000 9 N 9.798454 12.007747 7.607396 0.000000 10 C 1.318797 1.356074 6.144536 10.852479 0.000000 11 C 2.201776 1.317815 5.759651 11.722236 2.082169 12 C 2.438613 3.586673 3.289245 9.914306 3.466214 13 C 3.203344 4.417488 2.956405 9.966311 4.225878 14 C 4.645493 5.819058 2.463980 10.009687 5.716447 15 C 5.694609 6.888400 3.133610 10.286929 6.728791 16 C 4.966382 6.461851 1.301176 8.866008 6.184366 17 C 6.451167 8.094111 2.300768 7.744614 7.705467 18 C 5.729069 7.612439 1.376288 6.844243 7.034211 19 C 8.872541 11.090271 6.465644 1.159208 9.981171 20 C 6.207409 8.282483 2.455610 5.378183 7.502860 21 C 7.206662 9.240841 3.728781 4.819443 8.459924 22 C 7.950898 10.066660 4.867146 3.501024 9.159299 23 C 7.819165 10.030289 5.070989 2.586528 8.998816 24 C 6.908397 9.155611 4.228855 3.502394 8.104554 25 C 6.045101 8.245864 2.849531 4.821511 7.312978 26 C 3.636409 4.166697 4.412805 11.318366 4.269763 27 C 4.016471 4.537230 5.172055 11.535366 4.479434 28 C 4.982762 4.959604 6.514491 12.860616 5.139886 29 C 5.572475 5.073858 7.181224 13.918706 5.593982 30 C 5.301501 4.735206 6.659681 13.747611 5.421246 31 C 4.384528 4.269317 5.337271 12.509352 4.780013 32 H 2.094166 2.144454 6.873650 10.875462 1.077325 33 H 3.224616 2.146399 6.090555 12.474367 3.139911 34 H 3.481384 5.398611 1.973930 8.149139 4.725476 35 H 5.067429 5.871931 3.315091 10.915592 6.010655 36 H 7.337687 8.951842 3.340263 7.704749 8.570735 37 H 7.595198 9.492161 4.074269 5.620197 8.828629 38 H 8.815760 10.882431 5.825182 3.481535 9.991681 39 H 7.093953 9.352493 4.862503 3.484626 8.224246 40 H 5.512685 7.697464 2.492279 5.633446 6.774111 41 H 3.963655 4.904550 4.925340 10.761454 4.543000 42 H 6.484462 5.760187 8.249769 14.927052 6.361025 43 H 6.056688 5.208648 7.413770 14.636145 6.081676 44 H 3.281917 3.901909 3.765194 10.639018 4.106382 45 H 2.611256 4.194432 2.693134 8.934941 3.809233 46 H 5.622857 7.068822 2.925496 9.531827 6.708635 47 H 6.654615 7.842677 3.442676 10.482968 7.720387 48 H 5.887348 6.796123 4.133469 11.228388 6.766752 11 12 13 14 15 11 C 0.000000 12 C 2.506152 0.000000 13 C 3.435224 1.547747 0.000000 14 C 4.696569 2.529298 1.560528 0.000000 15 C 5.864888 3.896758 2.549714 1.529024 0.000000 16 C 5.366420 2.891702 2.504351 1.499496 2.477729 17 C 7.055667 4.643400 4.773272 3.903980 4.684035 18 C 6.702721 4.263001 4.240455 3.656938 4.326816 19 C 10.731254 8.839463 8.886314 8.882840 9.191771 20 C 7.543343 5.242822 5.252603 4.913271 5.438585 21 C 8.524807 6.305115 6.508611 6.130848 6.726902 22 C 9.479828 7.377977 7.568644 7.321315 7.830469 23 C 9.563772 7.550873 7.589244 7.509255 7.868938 24 C 8.702632 6.693137 6.548064 6.559345 6.806826 25 C 7.657004 5.492930 5.293848 5.201152 5.506636 26 C 3.283851 2.527466 1.516855 2.516023 3.004905 27 C 4.009282 3.634202 2.525305 3.555704 3.569978 28 C 4.590871 4.769930 3.793222 4.696693 4.574176 29 C 4.608518 5.105643 4.333806 5.071985 5.082163 30 C 3.983089 4.384628 3.832055 4.405839 4.702910 31 C 3.268750 3.082940 2.547106 3.132996 3.708057 32 H 3.122117 4.452061 5.122283 6.637696 7.567114 33 H 1.077276 2.825297 3.694006 4.707823 5.892585 34 H 4.689431 2.631077 1.919789 2.487289 3.018218 35 H 4.639063 2.755065 2.157788 1.089771 2.154318 36 H 7.921616 5.584077 5.823172 4.937103 5.689630 37 H 8.695905 6.479377 6.811934 6.305593 7.012090 38 H 10.303356 8.248510 8.534390 8.253715 8.807475 39 H 9.009916 7.141071 6.879109 7.027148 7.141614 40 H 7.118914 4.990612 4.561914 4.567475 4.732858 41 H 4.512677 3.891188 2.721168 3.781838 3.657742 42 H 5.431893 6.152627 5.413134 6.115430 6.038673 43 H 4.442908 5.043037 4.676242 5.094077 5.453943 44 H 2.643506 1.086492 2.182352 2.664946 4.135278 45 H 3.274639 1.087427 2.157130 2.844425 4.210605 46 H 6.177142 4.172851 2.770493 2.157243 1.088267 47 H 6.753313 4.687069 3.498918 2.164173 1.088447 48 H 5.815868 4.236047 2.804474 2.165176 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424515 0.000000 18 C 2.222948 1.367309 0.000000 19 C 7.716363 6.598790 5.685036 0.000000 20 C 3.586376 2.530929 1.466136 4.218976 0.000000 21 C 4.713892 3.016276 2.496445 3.708761 1.398658 22 C 5.964412 4.393280 3.764013 2.446845 2.417048 23 C 6.305824 5.195866 4.257721 1.427321 2.791657 24 C 5.520815 4.937531 3.753232 2.447127 2.417369 25 C 4.140148 3.760341 2.478826 3.709950 1.398039 26 C 3.835197 6.192086 5.724850 10.265419 6.738332 27 C 4.829360 7.190156 6.534571 10.544357 7.369066 28 C 6.072500 8.468508 7.878835 11.887919 8.745170 29 C 6.522269 8.910598 8.509519 12.907667 9.521560 30 C 5.827645 8.132205 7.910454 12.688813 9.048831 31 C 4.498480 6.779214 6.559856 11.431843 7.715922 32 H 7.053265 8.487376 7.718530 10.087088 8.021439 33 H 5.477039 7.190107 7.022037 11.446304 8.014729 34 H 2.480501 4.225065 3.214578 7.094242 3.811873 35 H 2.117316 4.258678 4.326275 9.775181 5.691044 36 H 3.479089 1.076085 2.206889 6.598329 2.933656 37 H 4.824675 2.720415 2.721656 4.571091 2.155368 38 H 6.851605 5.052093 4.635131 2.666548 3.396759 39 H 6.157441 5.875103 4.619352 2.667636 3.397033 40 H 3.755223 4.030525 2.676070 4.581452 2.143867 41 H 4.850361 7.106900 6.274714 9.812622 6.928164 42 H 7.579567 9.970370 9.581600 13.930366 10.590138 43 H 6.472283 8.680062 8.600108 13.560304 9.809293 44 H 3.046038 4.663024 4.600647 9.540099 5.745643 45 H 2.628414 3.926219 3.452324 7.857570 4.313086 46 H 2.745141 4.784818 4.142334 8.473193 5.015717 47 H 2.699654 4.527925 4.396080 9.379358 5.560112 48 H 3.427649 5.714337 5.375737 10.150845 6.475672 21 22 23 24 25 21 C 0.000000 22 C 1.381125 0.000000 23 C 2.404405 1.398529 0.000000 24 C 2.782078 2.420813 1.397291 0.000000 25 C 2.408696 2.782185 2.404483 1.382395 0.000000 26 C 8.015850 9.055646 9.005471 7.893820 6.682604 27 C 8.709683 9.623505 9.377999 8.150560 7.057407 28 C 10.086593 11.005116 10.741969 9.496228 8.423581 29 C 10.820842 11.836261 11.701273 10.515250 9.365217 30 C 10.277862 11.387095 11.412533 10.324560 9.092608 31 C 8.921399 10.049879 10.130452 9.091985 7.832182 32 H 8.937795 9.501418 9.225420 8.337974 7.698442 33 H 8.978802 10.029918 10.219613 9.387599 8.259750 34 H 5.154850 6.032515 5.850495 4.711750 3.528737 35 H 6.801318 8.063426 8.378360 7.512431 6.140489 36 H 2.911330 4.235947 5.266814 5.286896 4.292117 37 H 1.080712 2.126407 3.378960 3.862650 3.392887 38 H 2.140527 1.080180 2.151302 3.398698 3.862343 39 H 3.862345 3.399029 2.150322 1.080278 2.141665 40 H 3.385797 3.861838 3.384478 2.137049 1.079687 41 H 8.291286 9.093271 8.715332 7.431453 6.435870 42 H 11.895554 12.902356 12.741685 11.536250 10.405788 43 H 10.987073 12.146580 12.257046 11.219186 9.957359 44 H 6.704974 7.876305 8.210182 7.452513 6.204590 45 H 5.303608 6.351534 6.569845 5.802896 4.636890 46 H 6.365789 7.340604 7.212783 6.059481 4.839815 47 H 6.751496 7.895475 8.042243 7.079287 5.778867 48 H 7.782232 8.869387 8.852905 7.735538 6.465992 26 27 28 29 30 26 C 0.000000 27 C 1.391001 0.000000 28 C 2.398477 1.382477 0.000000 29 C 2.816979 2.424999 1.382224 0.000000 30 C 2.437593 2.783541 2.377008 1.387911 0.000000 31 C 1.389878 2.373258 2.711252 2.385684 1.380306 32 H 5.153603 5.153324 5.736386 6.288842 6.283524 33 H 3.376141 4.281024 4.708082 4.422994 3.540865 34 H 3.182146 3.591062 4.972808 5.854692 5.615268 35 H 2.708261 3.937511 4.875656 4.947533 4.036221 36 H 7.235031 8.258765 9.530306 9.937175 9.110304 37 H 8.322760 9.153681 10.512755 11.131989 10.466587 38 H 10.034811 10.649519 12.031971 12.830908 12.333526 39 H 8.112975 8.187619 9.485284 10.598674 10.547952 40 H 5.856861 6.111429 7.459522 8.456458 8.280125 41 H 2.141387 1.078115 2.141953 3.396439 3.861563 42 H 3.896348 3.396022 2.140156 1.079618 2.158500 43 H 3.400684 3.862820 3.371407 2.159306 1.079855 44 H 2.895265 4.193140 5.171499 5.232054 4.259329 45 H 3.444132 4.433401 5.669303 6.125052 5.452251 46 H 3.360349 3.613876 4.719103 5.486701 5.325001 47 H 3.996646 4.612975 5.524511 5.913752 5.448393 48 H 2.664152 3.039848 3.796699 4.215840 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.739338 0.000000 33 H 2.919780 4.151891 0.000000 34 H 4.416830 5.368396 5.232384 0.000000 35 H 2.801603 7.009787 4.402459 3.495418 0.000000 36 H 7.760677 9.333268 8.026754 5.261039 5.198760 37 H 9.092201 9.379100 9.047598 5.700526 6.826249 38 H 10.981870 10.316625 10.832702 7.061435 8.935798 39 H 9.387818 8.350703 9.762373 4.972805 8.039969 40 H 7.076444 7.173885 7.733853 2.705763 5.586080 41 H 3.358101 5.071141 4.978455 3.152779 4.414259 42 H 3.376670 6.974885 5.196502 6.903828 5.945107 43 H 2.129152 6.964164 3.774053 6.532869 4.527409 44 H 2.968434 5.152040 2.547963 3.531991 2.453053 45 H 4.131419 4.675657 3.710363 2.390113 3.254283 46 H 4.353207 7.437362 6.382057 2.560731 3.053934 47 H 4.501004 8.582601 6.690301 3.847711 2.510108 48 H 3.199949 7.603551 5.766116 3.658695 2.478462 36 37 38 39 40 36 H 0.000000 37 H 2.267755 0.000000 38 H 4.688523 2.450504 0.000000 39 H 6.301491 4.942891 4.290042 0.000000 40 H 4.765338 4.284903 4.942007 2.467097 0.000000 41 H 8.180141 8.846399 10.143044 7.364388 5.438087 42 H 10.992340 12.210109 13.901747 11.581061 9.478012 43 H 9.605235 11.090947 13.059191 11.496494 9.191168 44 H 5.523667 6.711268 8.681677 7.993304 5.787459 45 H 4.823554 5.490291 7.199751 6.328707 4.283015 46 H 5.802363 6.806742 8.361920 6.283459 3.965175 47 H 5.430998 6.941942 8.821207 7.491705 5.123327 48 H 6.718882 8.074633 9.858981 7.988688 5.622120 41 42 43 44 45 41 H 0.000000 42 H 4.276470 0.000000 43 H 4.940916 2.518198 0.000000 44 H 4.652485 6.241524 4.711616 0.000000 45 H 4.477051 7.181947 6.118737 1.767691 0.000000 46 H 3.375364 6.438658 6.188401 4.650701 4.327951 47 H 4.723766 6.817495 6.074770 4.769199 4.904311 48 H 3.317931 5.105275 4.706357 4.427673 4.774816 46 47 48 46 H 0.000000 47 H 1.769911 0.000000 48 H 1.768451 1.767270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390490 0.0703844 0.0657108 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3217017457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2818589944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000070 -0.000182 0.000171 Rot= 1.000000 0.000005 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3004 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2568 2438. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598227 A.U. after 6 cycles NFock= 6 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 0.000004694 0.000008564 0.000003713 2 9 -0.000000274 0.000002592 0.000002634 3 9 -0.000010503 0.000002913 0.000005964 4 8 -0.000002377 0.000003156 -0.000001361 5 7 0.000003808 -0.000026636 -0.000003883 6 7 0.000000030 0.000003147 0.000004085 7 7 -0.000003498 -0.000013174 -0.000003509 8 7 0.000006355 0.000001489 0.000001523 9 7 -0.000000301 -0.000007060 -0.000002981 10 6 0.000006363 0.000003152 -0.000001133 11 6 0.000006777 0.000013178 0.000003125 12 6 0.000007501 0.000014531 0.000001431 13 6 0.000005086 -0.000016493 0.000007605 14 6 0.000005549 0.000013187 0.000004394 15 6 -0.000009633 -0.000003000 -0.000005219 16 6 -0.000015670 -0.000004234 -0.000000001 17 6 -0.000000964 -0.000005159 0.000003038 18 6 -0.000003144 0.000006582 -0.000001262 19 6 -0.000010367 -0.000001105 -0.000002110 20 6 -0.000002885 0.000000857 -0.000002227 21 6 -0.000000061 -0.000001472 0.000006066 22 6 -0.000009571 0.000002158 -0.000000111 23 6 0.000006531 -0.000007435 -0.000002118 24 6 -0.000005471 -0.000001451 -0.000005739 25 6 0.000002744 -0.000004192 -0.000003120 26 6 0.000000164 0.000006781 -0.000001318 27 6 -0.000002338 -0.000001666 0.000002047 28 6 0.000012786 -0.000004836 -0.000016933 29 6 -0.000001748 0.000001679 0.000005349 30 6 -0.000000147 0.000003368 0.000003550 31 6 0.000004026 0.000002443 -0.000005104 32 1 0.000004622 -0.000006571 0.000000427 33 1 0.000006125 0.000003877 0.000001966 34 1 -0.000001029 0.000000130 0.000000048 35 1 0.000001131 0.000003966 -0.000000505 36 1 -0.000001617 0.000002666 0.000000989 37 1 -0.000000005 -0.000000012 0.000000230 38 1 -0.000001662 -0.000001840 -0.000000051 39 1 -0.000002205 -0.000004603 -0.000003245 40 1 -0.000001669 -0.000002755 -0.000000852 41 1 -0.000002431 -0.000000499 0.000001474 42 1 0.000001411 0.000001297 -0.000000429 43 1 0.000002211 0.000003293 0.000001472 44 1 0.000004609 -0.000000941 0.000000959 45 1 0.000000931 -0.000000506 0.000000029 46 1 -0.000000619 0.000003007 0.000000710 47 1 -0.000000184 0.000005200 0.000001326 48 1 -0.000003081 0.000002429 -0.000000942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026636 RMS 0.000005525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011925 RMS 0.000002402 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.32D-08 DEPred=-1.52D-08 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.74D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00242 0.00374 0.00508 0.00794 Eigenvalues --- 0.01085 0.01197 0.01351 0.01677 0.01767 Eigenvalues --- 0.01842 0.01881 0.01910 0.02113 0.02122 Eigenvalues --- 0.02175 0.02186 0.02191 0.02224 0.02227 Eigenvalues --- 0.02236 0.02242 0.02256 0.02262 0.02266 Eigenvalues --- 0.02281 0.02298 0.02308 0.02315 0.02320 Eigenvalues --- 0.02403 0.02480 0.02534 0.02631 0.03770 Eigenvalues --- 0.04533 0.04588 0.05025 0.05300 0.05505 Eigenvalues --- 0.05605 0.05700 0.05953 0.06091 0.06885 Eigenvalues --- 0.07352 0.08089 0.08538 0.09622 0.12764 Eigenvalues --- 0.15341 0.15707 0.15879 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16012 Eigenvalues --- 0.16017 0.16065 0.16103 0.16225 0.16908 Eigenvalues --- 0.19041 0.19522 0.20937 0.22036 0.22409 Eigenvalues --- 0.22708 0.22994 0.23499 0.23579 0.23820 Eigenvalues --- 0.24301 0.24365 0.24624 0.24971 0.24993 Eigenvalues --- 0.25029 0.25284 0.25725 0.26198 0.26425 Eigenvalues --- 0.29390 0.29892 0.30710 0.31006 0.31298 Eigenvalues --- 0.33246 0.34146 0.34803 0.34990 0.35023 Eigenvalues --- 0.35071 0.35170 0.35315 0.35835 0.35947 Eigenvalues --- 0.35954 0.35995 0.36014 0.36042 0.36139 Eigenvalues --- 0.36355 0.36412 0.36497 0.36831 0.37782 Eigenvalues --- 0.39083 0.40100 0.41348 0.42167 0.42920 Eigenvalues --- 0.43543 0.44455 0.46094 0.46233 0.46702 Eigenvalues --- 0.47142 0.47325 0.47605 0.47853 0.48282 Eigenvalues --- 0.48856 0.49360 0.50091 0.51967 0.52808 Eigenvalues --- 0.53194 0.53561 0.54572 0.56608 0.60202 Eigenvalues --- 0.64571 0.66761 1.28752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.65556770D-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: 1.38880 -0.34172 -0.08883 0.04175 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27281 -0.00000 0.00000 -0.00000 -0.00000 3.27281 R2 3.23583 0.00000 0.00000 0.00000 0.00000 3.23583 R3 2.56328 0.00000 0.00000 0.00000 0.00001 2.56329 R4 2.53825 -0.00001 -0.00000 -0.00002 -0.00002 2.53823 R5 2.65345 -0.00000 0.00001 -0.00001 -0.00000 2.65345 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.53827 0.00001 0.00000 0.00001 0.00002 2.53829 R9 2.72429 -0.00001 -0.00001 -0.00002 -0.00003 2.72426 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56261 -0.00000 -0.00001 -0.00000 -0.00001 2.56260 R12 2.49031 -0.00001 -0.00001 -0.00001 -0.00002 2.49029 R13 2.45887 0.00000 -0.00000 0.00000 -0.00000 2.45887 R14 2.60081 -0.00000 -0.00000 -0.00000 -0.00000 2.60081 R15 2.19059 0.00000 -0.00000 0.00000 -0.00000 2.19058 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03576 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92482 0.00000 -0.00000 0.00000 -0.00000 2.92482 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94897 -0.00000 -0.00002 -0.00001 -0.00003 2.94894 R22 2.86644 0.00001 0.00001 0.00002 0.00003 2.86647 R23 2.88944 0.00001 0.00001 0.00001 0.00003 2.88946 R24 2.83364 0.00000 0.00001 0.00001 0.00002 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00001 2.05653 R27 2.05687 -0.00000 -0.00000 -0.00001 -0.00001 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58384 -0.00000 0.00000 -0.00000 -0.00000 2.58384 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77060 -0.00000 0.00000 -0.00001 -0.00001 2.77059 R32 2.69724 -0.00000 -0.00000 -0.00001 -0.00001 2.69724 R33 2.64308 0.00000 0.00000 0.00000 0.00001 2.64309 R34 2.64191 0.00000 0.00000 0.00000 0.00001 2.64192 R35 2.60995 -0.00001 -0.00001 -0.00001 -0.00001 2.60994 R36 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64284 0.00001 0.00000 0.00001 0.00001 2.64285 R38 2.04124 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00001 2.64050 R40 2.61235 -0.00000 -0.00000 -0.00000 -0.00001 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61250 0.00001 0.00001 0.00001 0.00002 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61202 0.00000 -0.00000 0.00000 -0.00000 2.61202 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62278 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60840 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1.88436 A18 1.93140 -0.00000 0.00000 -0.00001 -0.00001 1.93139 A19 1.89591 0.00000 -0.00002 0.00000 -0.00001 1.89590 A20 1.89904 -0.00000 0.00001 -0.00000 0.00001 1.89905 A21 1.91485 -0.00000 -0.00002 0.00000 -0.00001 1.91483 A22 1.92783 0.00000 0.00001 0.00003 0.00004 1.92787 A23 1.86650 0.00000 -0.00001 0.00001 0.00000 1.86650 A24 1.90107 0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93938 -0.00000 0.00001 -0.00003 -0.00001 1.93936 A26 1.91427 -0.00000 0.00000 -0.00002 -0.00001 1.91425 A27 1.94129 -0.00000 0.00000 -0.00001 -0.00001 1.94128 A28 1.91699 0.00000 0.00003 0.00002 0.00005 1.91704 A29 1.87945 -0.00000 0.00000 -0.00000 -0.00000 1.87945 A30 1.91624 -0.00000 -0.00003 -0.00001 -0.00003 1.91621 A31 1.91213 0.00000 -0.00000 -0.00001 -0.00001 1.91212 A32 1.89688 -0.00000 -0.00000 0.00000 0.00000 1.89689 A33 1.91770 -0.00000 -0.00002 -0.00002 -0.00004 1.91765 A34 1.92709 -0.00000 0.00001 0.00000 0.00001 1.92710 A35 1.92842 0.00000 0.00001 0.00001 0.00002 1.92844 A36 1.89895 0.00000 0.00000 0.00001 0.00001 1.89896 A37 1.89657 0.00000 -0.00001 0.00000 -0.00000 1.89656 A38 1.89448 0.00000 0.00000 0.00001 0.00001 1.89449 A39 1.98560 -0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14947 0.00001 0.00000 0.00002 0.00002 2.14949 A41 2.14808 -0.00001 -0.00000 -0.00002 -0.00002 2.14807 A42 1.92936 -0.00000 0.00000 -0.00001 -0.00001 1.92935 A43 2.10614 0.00000 -0.00001 0.00001 -0.00000 2.10614 A44 2.24754 0.00000 0.00001 0.00001 0.00001 2.24755 A45 1.98939 0.00000 -0.00000 0.00001 0.00001 1.98940 A46 2.08540 -0.00000 -0.00000 -0.00001 -0.00001 2.08539 A47 2.20836 -0.00000 0.00001 -0.00001 -0.00000 2.20836 A48 2.11588 -0.00000 -0.00000 -0.00000 -0.00001 2.11587 A49 2.09180 -0.00000 0.00001 -0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 0.00001 0.00000 2.07551 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09817 0.00000 0.00001 -0.00000 0.00000 2.09818 A53 2.07653 -0.00000 -0.00001 0.00001 -0.00000 2.07652 A54 2.09028 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00001 0.00001 2.07445 A74 2.13970 -0.00000 -0.00000 -0.00001 -0.00001 2.13969 A75 2.06305 0.00000 0.00000 0.00001 0.00001 2.06306 A76 2.09900 -0.00000 -0.00000 -0.00001 -0.00001 2.09898 A77 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08336 0.00000 -0.00000 0.00000 0.00000 2.08336 A81 2.07430 -0.00000 -0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 -0.00000 0.00000 0.00000 2.15146 A84 3.14083 0.00001 -0.00000 0.00001 0.00001 3.14084 A85 3.14205 -0.00000 -0.00001 0.00001 -0.00000 3.14205 D1 0.00038 -0.00000 0.00006 -0.00017 -0.00011 0.00027 D2 3.13353 -0.00000 -0.00002 -0.00005 -0.00007 3.13347 D3 0.00534 0.00000 -0.00006 0.00017 0.00011 0.00545 D4 -3.11934 0.00000 -0.00005 0.00007 0.00002 -3.11932 D5 1.22903 0.00000 -0.00001 -0.00001 -0.00001 1.22901 D6 -0.86691 -0.00000 -0.00000 -0.00003 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0.00605 D25 3.13520 -0.00000 -0.00008 -0.00001 -0.00009 3.13511 D26 -0.00601 0.00000 -0.00004 0.00011 0.00007 -0.00593 D27 -3.13917 0.00000 0.00003 -0.00000 0.00003 -3.13914 D28 0.01035 0.00000 -0.00001 0.00002 0.00002 0.01037 D29 -3.13939 -0.00000 0.00002 -0.00002 -0.00001 -3.13940 D30 1.24337 0.00000 -0.00009 0.00011 0.00002 1.24339 D31 -2.92766 0.00000 -0.00009 0.00015 0.00006 -2.92759 D32 -0.81697 0.00000 -0.00008 0.00011 0.00004 -0.81694 D33 -2.93082 -0.00000 -0.00007 0.00010 0.00002 -2.93080 D34 -0.81866 0.00000 -0.00007 0.00014 0.00006 -0.81860 D35 1.29202 -0.00000 -0.00006 0.00010 0.00004 1.29206 D36 -0.84714 -0.00000 -0.00007 0.00009 0.00002 -0.84712 D37 1.26502 0.00000 -0.00007 0.00013 0.00006 1.26508 D38 -2.90748 -0.00000 -0.00006 0.00009 0.00004 -2.90745 D39 -0.97673 -0.00000 -0.00002 -0.00003 -0.00006 -0.97678 D40 1.14831 -0.00000 -0.00004 -0.00003 -0.00007 1.14824 D41 -3.07201 0.00000 -0.00002 -0.00002 -0.00004 -3.07205 D42 -3.08091 -0.00000 -0.00001 -0.00006 -0.00007 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0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D98 -3.13379 0.00000 0.00000 0.00000 0.00001 -3.13378 D99 3.13996 0.00000 0.00001 -0.00000 0.00001 3.13997 D100 0.00533 0.00000 0.00001 0.00000 0.00001 0.00534 D101 3.13378 -0.00000 -0.00001 -0.00001 -0.00002 3.13376 D102 -0.01085 -0.00000 -0.00002 -0.00002 -0.00004 -0.01089 D103 -0.00214 0.00000 -0.00000 0.00002 0.00001 -0.00212 D104 3.13642 0.00000 -0.00001 0.00001 -0.00000 3.13642 D105 0.02929 -0.00000 0.00002 -0.00002 -0.00000 0.02929 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11809 -0.00000 0.00001 -0.00005 -0.00004 -3.11813 D108 0.00177 -0.00000 -0.00001 -0.00002 -0.00003 0.00174 D109 -3.14129 -0.00000 0.00001 -0.00000 0.00000 -3.14129 D110 -0.00106 0.00000 0.00001 0.00001 0.00001 -0.00105 D111 0.00336 0.00000 0.00001 0.00001 0.00002 0.00338 D112 -3.13960 0.00000 0.00001 0.00002 0.00003 -3.13957 D113 -3.13830 -0.00000 -0.00000 -0.00001 -0.00001 -3.13832 D114 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D115 0.00465 -0.00000 -0.00001 -0.00002 -0.00002 0.00463 D116 3.14103 -0.00000 -0.00001 -0.00001 -0.00001 3.14101 D117 -0.00491 0.00000 -0.00000 0.00001 0.00001 -0.00491 D118 3.13329 0.00000 0.00000 0.00002 0.00002 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D121 3.12188 0.00000 -0.00001 0.00004 0.00003 3.12191 D122 0.00181 0.00000 0.00001 0.00001 0.00002 0.00183 D123 -0.01641 0.00000 -0.00001 0.00003 0.00002 -0.01639 D124 -3.13647 0.00000 0.00001 0.00000 0.00001 -3.13646 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001168 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-5.921611D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901544 8.100796 6.703139 2 9 0 -1.707182 11.025970 3.033202 3 9 0 2.316865 9.183336 -0.079000 4 8 0 1.179260 8.317539 4.484278 5 7 0 1.080589 11.284170 4.983543 6 7 0 2.361946 11.070249 5.345304 7 7 0 2.167883 13.017766 4.215761 8 7 0 -0.478498 7.325583 6.511424 9 7 0 3.572282 4.011964 12.032595 10 6 0 2.969854 12.136908 4.863726 11 6 0 0.986251 12.441860 4.308972 12 6 0 0.046428 10.312735 5.238647 13 6 0 0.063883 9.133633 4.236184 14 6 0 -1.255977 8.316059 4.393486 15 6 0 -1.256760 7.085904 3.485371 16 6 0 -1.425148 7.892687 5.821999 17 6 0 -2.169900 7.374543 8.070372 18 6 0 -0.876123 7.028322 7.795050 19 6 0 2.818180 4.523569 11.316109 20 6 0 0.069867 6.386716 8.713196 21 6 0 -0.204506 6.281960 10.080676 22 6 0 0.690254 5.670324 10.936710 23 6 0 1.888775 5.153228 10.434651 24 6 0 2.176332 5.256082 9.071140 25 6 0 1.271826 5.867433 8.223129 26 6 0 0.189241 9.631614 2.808883 27 6 0 1.219441 9.178836 1.991227 28 6 0 1.313044 9.636263 0.689971 29 6 0 0.414683 10.538098 0.151287 30 6 0 -0.614974 11.000281 0.959060 31 6 0 -0.705630 10.541015 2.257554 32 1 0 4.028960 12.287339 4.991377 33 1 0 0.050909 12.814533 3.925864 34 1 0 1.005169 7.864152 5.326113 35 1 0 -2.084676 8.969913 4.122682 36 1 0 -2.727051 7.230874 8.979714 37 1 0 -1.118579 6.692920 10.485050 38 1 0 0.472101 5.595755 11.992002 39 1 0 3.102317 4.855949 8.684552 40 1 0 1.487809 5.942051 7.167901 41 1 0 1.940015 8.476350 2.378030 42 1 0 0.523824 10.870701 -0.870006 43 1 0 -1.342636 11.711139 0.596740 44 1 0 -0.908174 10.830477 5.204919 45 1 0 0.196290 9.918666 6.241018 46 1 0 -0.403687 6.452257 3.720085 47 1 0 -2.170124 6.510821 3.625917 48 1 0 -1.192464 7.383675 2.440353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842684 0.000000 3 F 8.625607 5.410551 0.000000 4 O 4.650084 4.215776 4.781972 0.000000 5 N 5.380359 3.412062 5.618828 3.009967 0.000000 6 N 6.194004 4.680339 5.743305 3.117294 1.348521 7 N 7.487505 4.514624 5.759342 4.810572 2.185647 8 N 2.551247 5.224993 7.395876 2.800261 4.520573 9 N 9.329098 12.572116 13.229130 9.013414 10.429892 10 C 7.358461 5.143896 5.794870 4.235302 2.076256 11 C 6.300145 3.299533 5.625194 4.132555 1.343203 12 C 3.965848 2.906517 5.891332 2.415199 1.441614 13 C 3.993291 2.857407 4.868184 1.404146 2.493401 14 C 2.844069 3.065546 5.789689 2.436929 3.823269 15 C 3.753579 3.991423 5.465781 2.906705 5.033205 16 C 1.731895 4.204093 7.105647 2.958537 4.299289 17 C 1.712329 6.238599 9.477081 4.996618 5.948056 18 C 2.538660 6.272722 8.765838 4.104618 5.463106 19 C 8.172593 11.461530 12.321251 7.984622 9.424772 20 C 3.975887 7.546053 9.495935 4.779391 6.238342 21 C 4.689342 8.627314 10.862518 6.113760 7.256330 22 C 6.060638 9.843581 11.676171 6.991478 8.191936 23 C 6.749777 10.109474 11.267736 6.776667 8.243554 24 C 6.283681 9.210319 9.958319 5.604104 7.365252 25 C 4.971448 7.900654 9.000703 4.471085 6.314469 26 C 5.202075 2.364523 3.614914 2.348165 2.873080 27 C 6.351913 3.614241 2.343117 2.637944 3.661375 28 C 7.501906 4.067404 1.343174 4.019166 4.604823 29 C 7.737220 3.611891 2.346639 4.928516 4.934648 30 C 6.828606 2.344278 3.602019 4.779491 4.376299 31 C 5.526295 1.356435 4.054412 3.668099 3.342734 32 H 8.275817 6.191027 6.186665 4.912967 3.114370 33 H 6.216877 2.662084 5.861662 4.669899 2.126250 34 H 4.149049 4.755143 5.716296 0.971882 3.437960 35 H 2.842780 2.357294 6.088780 3.348077 4.014445 36 H 2.443360 7.127686 10.550521 6.053846 6.848117 37 H 4.411794 8.640129 11.384358 6.627875 7.495498 38 H 6.754907 10.700309 12.727253 8.017113 9.046922 39 H 7.106432 9.650814 9.805256 5.772613 7.688100 40 H 4.913512 7.290400 7.981907 3.597219 5.785800 41 H 6.502946 4.497983 2.584345 2.245050 3.925705 42 H 8.761168 4.498503 2.586096 5.967964 5.894488 43 H 7.263119 2.557088 4.498707 5.743643 5.029748 44 H 3.697208 2.322280 6.405759 3.345379 2.051834 45 H 3.621434 3.890940 6.706726 2.572153 2.056168 46 H 4.225587 4.805180 5.412323 2.563004 5.210258 47 H 3.540098 4.577357 6.403266 3.901203 5.932549 48 H 4.648286 3.725952 4.679883 3.267232 5.181549 6 7 8 9 10 6 N 0.000000 7 N 2.259723 0.000000 8 N 4.842570 6.683887 0.000000 9 N 9.798172 12.007485 7.607380 0.000000 10 C 1.318799 1.356070 6.144500 10.852203 0.000000 11 C 2.201780 1.317805 5.759564 11.721991 2.082169 12 C 2.438611 3.586650 3.289162 9.914086 3.466207 13 C 3.203393 4.417434 2.956338 9.966162 4.225889 14 C 4.645523 5.818973 2.463977 10.009661 5.716437 15 C 5.694681 6.888297 3.133709 10.287069 6.728801 16 C 4.966510 6.461913 1.301176 8.865993 6.184476 17 C 6.451502 8.094465 2.300773 7.744598 7.705827 18 C 5.729181 7.612537 1.376287 6.844232 7.034333 19 C 8.872299 11.090050 6.465630 1.159208 9.980941 20 C 6.207399 8.282476 2.455600 5.378176 7.502869 21 C 7.206811 9.241024 3.728777 4.819440 8.460114 22 C 7.950948 10.066749 4.867137 3.501029 9.159389 23 C 7.818982 10.030127 5.070978 2.586523 8.998651 24 C 6.908028 9.155245 4.228842 3.502388 8.104182 25 C 6.044794 8.245555 2.849521 4.821503 7.312674 26 C 3.636447 4.166576 4.412761 11.318228 4.269740 27 C 4.016540 4.537122 5.172014 11.535229 4.479440 28 C 4.982834 4.959487 6.514459 12.860483 5.139890 29 C 5.572506 5.073698 7.181181 13.918561 5.593940 30 C 5.301517 4.735044 6.659637 13.747467 5.421192 31 C 4.384553 4.269186 5.337228 12.509215 4.779977 32 H 2.094160 2.144460 6.873626 10.875162 1.077325 33 H 3.224628 2.146374 6.090482 12.474149 3.139904 34 H 3.481418 5.398567 1.973901 8.149008 4.725488 35 H 5.067412 5.871800 3.315074 10.915547 6.010597 36 H 7.338094 8.952304 3.340272 7.704742 8.571187 37 H 7.595529 9.492550 4.074270 5.620195 8.829019 38 H 8.815905 10.882639 5.825176 3.481546 9.991885 39 H 7.093395 9.351926 4.862491 3.484620 8.223662 40 H 5.512204 7.696971 2.492285 5.633428 6.773620 41 H 3.963717 4.904451 4.925283 10.761304 4.543009 42 H 6.484489 5.760022 8.249729 14.926905 6.360977 43 H 6.056693 5.208487 7.413726 14.636000 6.081613 44 H 3.281902 3.901896 3.765084 10.638786 4.106370 45 H 2.611228 4.194432 2.693053 8.934697 3.809224 46 H 5.622803 7.068563 2.925726 9.532114 6.708498 47 H 6.654647 7.842611 3.442613 10.482927 7.720388 48 H 5.887563 6.796101 4.133611 11.228640 6.766894 11 12 13 14 15 11 C 0.000000 12 C 2.506140 0.000000 13 C 3.435176 1.547746 0.000000 14 C 4.696484 2.529282 1.560513 0.000000 15 C 5.864784 3.896757 2.549708 1.529037 0.000000 16 C 5.366477 2.891794 2.504390 1.499504 2.477717 17 C 7.056000 4.643679 4.773382 3.903999 4.683949 18 C 6.702803 4.263058 4.240456 3.656938 4.326839 19 C 10.731042 8.839264 8.886179 8.882818 9.191907 20 C 7.543323 5.242773 5.252544 4.913260 5.438653 21 C 8.524954 6.305185 6.508621 6.130847 6.726932 22 C 9.479886 7.377968 7.568612 7.321306 7.830529 23 C 9.563611 7.550710 7.589127 7.509238 7.869061 24 C 8.702296 6.692849 6.547873 6.559318 6.806995 25 C 7.656714 5.492672 5.293667 5.201128 5.506793 26 C 3.283744 2.527463 1.516868 2.516010 3.004862 27 C 4.009195 3.634201 2.525310 3.555689 3.569930 28 C 4.590788 4.769945 3.793240 4.696682 4.574110 29 C 4.608399 5.105646 4.333817 5.071963 5.082075 30 C 3.982961 4.384636 3.832070 4.405815 4.702816 31 C 3.268637 3.082955 2.547126 3.132972 3.707974 32 H 3.122119 4.452051 5.122305 6.637702 7.567153 33 H 1.077275 2.825317 3.693981 4.707748 5.892472 34 H 4.689387 2.631044 1.919778 2.487327 3.018331 35 H 4.638934 2.755023 2.157775 1.089771 2.154322 36 H 7.922047 5.584411 5.823305 4.937123 5.689515 37 H 8.696239 6.479588 6.812020 6.305603 7.012064 38 H 10.303517 8.248570 8.534396 8.253712 8.807512 39 H 9.009411 7.140675 6.878854 7.027115 7.141830 40 H 7.118466 4.990238 4.561658 4.567457 4.733084 41 H 4.512590 3.891157 2.721145 3.781814 3.657720 42 H 5.431776 6.152632 5.413145 6.115410 6.038583 43 H 4.442784 5.043048 4.676258 5.094051 5.453840 44 H 2.643506 1.086490 2.182343 2.664899 4.135237 45 H 3.274653 1.087427 2.157120 2.844434 4.210639 46 H 6.176898 4.172760 2.770335 2.157227 1.088270 47 H 6.753258 4.687062 3.498907 2.164188 1.088443 48 H 5.815821 4.236118 2.804598 2.165203 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424523 0.000000 18 C 2.222945 1.367308 0.000000 19 C 7.716348 6.598773 5.685026 0.000000 20 C 3.586368 2.530925 1.466133 4.218969 0.000000 21 C 4.713888 3.016261 2.496440 3.708755 1.398662 22 C 5.964403 4.393260 3.764004 2.446847 2.417047 23 C 6.305814 5.195854 4.257715 1.427316 2.791654 24 C 5.520803 4.937524 3.753228 2.447127 2.417365 25 C 4.140139 3.760345 2.478831 3.709947 1.398044 26 C 3.835230 6.192188 5.724857 10.265297 6.738288 27 C 4.829373 7.190210 6.534559 10.544235 7.369011 28 C 6.072517 8.468565 7.878829 11.887803 8.745123 29 C 6.522281 8.910671 8.509513 12.907540 9.521510 30 C 5.827666 8.132314 7.910462 12.688688 9.048790 31 C 4.498513 6.779343 6.559873 11.431724 7.715886 32 H 7.053382 8.487735 7.718658 10.086840 8.021452 33 H 5.477102 7.190441 7.022124 11.446117 8.014720 34 H 2.480556 4.225132 3.214579 7.094121 3.811815 35 H 2.117327 4.258724 4.326276 9.775140 5.691026 36 H 3.479097 1.076086 2.206896 6.598320 2.933664 37 H 4.824674 2.720396 2.721651 4.571085 2.155373 38 H 6.851598 5.052072 4.635123 2.666552 3.396760 39 H 6.157429 5.875101 4.619352 2.667640 3.397032 40 H 3.755230 4.030549 2.676093 4.581441 2.143880 41 H 4.850351 7.106908 6.274673 9.812487 6.928084 42 H 7.579578 9.970439 9.581593 13.930239 10.590088 43 H 6.472304 8.680186 8.600121 13.560178 9.809256 44 H 3.046090 4.663288 4.600672 9.539887 5.745571 45 H 2.628542 3.926571 3.452415 7.857348 4.313040 46 H 2.745226 4.784885 4.142510 8.473479 5.015945 47 H 2.699503 4.527604 4.395898 9.379307 5.559979 48 H 3.427647 5.714244 5.375791 10.151084 6.475798 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398536 0.000000 24 C 2.782081 2.420821 1.397294 0.000000 25 C 2.408707 2.782193 2.404484 1.382390 0.000000 26 C 8.015871 9.055628 9.005370 7.893648 6.682448 27 C 8.709690 9.623480 9.377897 8.150387 7.057247 28 C 10.086607 11.005099 10.741874 9.496064 8.423434 29 C 10.820853 11.836237 11.701169 10.515078 9.365065 30 C 10.277884 11.387078 11.412432 10.324391 9.092460 31 C 8.921429 10.049869 10.130356 9.091819 7.832036 32 H 8.937995 9.501517 9.225246 8.337582 7.698129 33 H 8.978945 10.029978 10.219475 9.387304 8.259499 34 H 5.154853 6.032483 5.850387 4.711568 3.528554 35 H 6.801310 8.063405 8.378327 7.512388 6.140453 36 H 2.911321 4.235932 5.266812 5.286901 4.292133 37 H 1.080711 2.126400 3.378960 3.862653 3.392898 38 H 2.140524 1.080181 2.151310 3.398708 3.862353 39 H 3.862350 3.399040 2.150328 1.080281 2.141661 40 H 3.385812 3.861845 3.384475 2.137039 1.079686 41 H 8.291264 9.093222 8.715211 7.431265 6.435690 42 H 11.895564 12.902332 12.741581 11.536079 10.405638 43 H 10.987100 12.146567 12.256946 11.219018 9.957215 44 H 6.705010 7.876267 8.210005 7.452229 6.204337 45 H 5.303700 6.351530 6.569662 5.802572 4.636597 46 H 6.365987 7.340832 7.213062 6.059796 4.840121 47 H 6.751292 7.895309 8.042175 7.079301 5.778869 48 H 7.782311 8.869514 8.853120 7.735811 6.466236 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398487 1.382486 0.000000 29 C 2.816976 2.424996 1.382223 0.000000 30 C 2.437592 2.783542 2.377017 1.387913 0.000000 31 C 1.389881 2.373259 2.711261 2.385680 1.380301 32 H 5.153600 5.153357 5.736418 6.288824 6.283488 33 H 3.376056 4.280956 4.708013 4.422885 3.540739 34 H 3.182155 3.591069 4.972824 5.854698 5.615275 35 H 2.708249 3.937504 4.875656 4.947522 4.036201 36 H 7.235155 8.258832 9.530378 9.937271 9.110444 37 H 8.322852 9.153751 10.512832 11.132069 10.466683 38 H 10.034831 10.649530 12.031990 12.830922 12.333549 39 H 8.112735 8.187379 9.485052 10.598434 10.547715 40 H 5.856637 6.111199 7.459311 8.456247 8.279921 41 H 2.141373 1.078114 2.141969 3.396443 3.861563 42 H 3.896346 3.396019 2.140148 1.079619 2.158504 43 H 3.400684 3.862821 3.371415 2.159310 1.079855 44 H 2.895269 4.193147 5.171529 5.232077 4.259356 45 H 3.444125 4.433386 5.669304 6.125047 5.452258 46 H 3.360084 3.613548 4.718755 5.486360 5.324699 47 H 3.996686 4.612989 5.524547 5.913818 5.448473 48 H 2.664236 3.040000 3.796782 4.215819 3.950640 31 32 33 34 35 31 C 0.000000 32 H 5.739318 0.000000 33 H 2.919673 4.151883 0.000000 34 H 4.416841 5.368421 5.232360 0.000000 35 H 2.801577 7.009742 4.402336 3.495439 0.000000 36 H 7.760839 9.333721 8.027187 5.261113 5.198814 37 H 9.092308 9.379506 9.047916 5.700590 6.826256 38 H 10.981899 10.316845 10.832855 7.061435 8.935785 39 H 9.387584 8.350076 9.761930 4.972568 8.039917 40 H 7.076239 7.173380 7.733466 2.705475 5.586050 41 H 3.358093 5.071184 4.978387 3.152763 4.414244 42 H 3.376668 6.974858 5.196393 6.903834 5.945099 43 H 2.129148 6.964114 3.773926 6.532876 4.527385 44 H 2.968463 5.152023 2.548000 3.531948 2.452976 45 H 4.131436 4.675636 3.710407 2.390055 3.254272 46 H 4.352943 7.437252 6.381815 2.560791 3.053916 47 H 4.501069 8.582615 6.690272 3.847682 2.510221 48 H 3.199878 7.603743 5.766016 3.658970 2.478392 36 37 38 39 40 36 H 0.000000 37 H 2.267733 0.000000 38 H 4.688503 2.450497 0.000000 39 H 6.301502 4.942897 4.290056 0.000000 40 H 4.765372 4.284920 4.942017 2.467080 0.000000 41 H 8.180156 8.846434 10.143030 7.364134 5.437833 42 H 10.992431 12.210187 13.901762 11.580823 9.477807 43 H 9.605397 11.091051 13.059219 11.496258 9.190972 44 H 5.523997 6.711441 8.681703 7.992927 5.787119 45 H 4.823962 5.490549 7.199823 6.328266 4.282592 46 H 5.802411 6.806890 8.362130 6.283805 3.965540 47 H 5.430634 6.941658 8.821002 7.491797 5.123439 48 H 6.718747 8.074637 9.859079 7.989028 5.622442 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940916 2.518204 0.000000 44 H 4.652461 6.241551 4.711649 0.000000 45 H 4.476999 7.181944 6.118752 1.767694 0.000000 46 H 3.375056 6.438312 6.188114 4.650597 4.327940 47 H 4.723745 6.817568 6.074863 4.769192 4.904291 48 H 3.318169 5.105240 4.706210 4.427651 4.774921 46 47 48 46 H 0.000000 47 H 1.769914 0.000000 48 H 1.768452 1.767274 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390438 0.0703863 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3234385926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2835957771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000033 -0.000107 0.000117 Rot= 1.000000 0.000004 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 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 0.000000107 0.000000752 -0.000000922 2 9 0.000002421 0.000003489 0.000001886 3 9 -0.000004592 0.000000188 0.000001952 4 8 -0.000004421 0.000001180 -0.000002700 5 7 0.000004898 -0.000006754 0.000001941 6 7 -0.000000420 -0.000000392 -0.000002156 7 7 0.000003415 -0.000001470 0.000000967 8 7 0.000002451 -0.000002115 0.000002027 9 7 -0.000000207 -0.000007281 -0.000002179 10 6 0.000006978 -0.000003235 -0.000000417 11 6 0.000005917 0.000003457 0.000001342 12 6 0.000003639 0.000006541 0.000002325 13 6 0.000005476 -0.000007314 0.000003294 14 6 -0.000002397 0.000002093 0.000001388 15 6 -0.000002739 0.000000511 -0.000002463 16 6 -0.000004670 0.000009668 -0.000000090 17 6 0.000001905 0.000004605 0.000002619 18 6 -0.000002520 -0.000000260 -0.000001394 19 6 -0.000008126 -0.000002220 -0.000001520 20 6 -0.000001514 -0.000001199 -0.000000630 21 6 -0.000001039 -0.000000076 0.000000748 22 6 -0.000002233 -0.000001933 0.000001170 23 6 0.000000759 -0.000004465 -0.000003389 24 6 -0.000001831 -0.000003585 -0.000001560 25 6 -0.000002248 -0.000002137 -0.000001516 26 6 -0.000001290 0.000001762 -0.000000655 27 6 -0.000002165 0.000001363 -0.000000557 28 6 0.000005965 -0.000002710 -0.000004559 29 6 -0.000002385 0.000002119 0.000003039 30 6 0.000001161 0.000003033 0.000000153 31 6 0.000002305 0.000000319 0.000000812 32 1 0.000004698 -0.000005237 -0.000000489 33 1 0.000004598 -0.000000551 0.000000603 34 1 -0.000001366 -0.000000002 0.000000378 35 1 0.000001371 0.000003042 0.000000710 36 1 -0.000000589 0.000003167 0.000000377 37 1 -0.000000041 0.000000459 -0.000000393 38 1 -0.000001006 -0.000001912 -0.000001127 39 1 -0.000003636 -0.000004363 -0.000002087 40 1 -0.000002820 -0.000002057 -0.000000992 41 1 -0.000001217 -0.000001874 -0.000000194 42 1 0.000000640 0.000001533 0.000000032 43 1 0.000002574 0.000003303 0.000001280 44 1 0.000003074 0.000000951 0.000001068 45 1 0.000000365 0.000000669 0.000000605 46 1 -0.000003063 0.000001570 -0.000000159 47 1 -0.000002916 0.000004008 0.000000716 48 1 -0.000003266 0.000003363 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009668 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 0.000005262 RMS 0.000000960 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= -5.71D-09 DEPred=-5.92D-09 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.13D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00236 0.00350 0.00523 0.00793 Eigenvalues --- 0.01079 0.01200 0.01350 0.01681 0.01739 Eigenvalues --- 0.01841 0.01875 0.01948 0.02112 0.02122 Eigenvalues --- 0.02183 0.02191 0.02224 0.02227 0.02235 Eigenvalues --- 0.02242 0.02255 0.02261 0.02263 0.02272 Eigenvalues --- 0.02281 0.02298 0.02308 0.02314 0.02319 Eigenvalues --- 0.02420 0.02487 0.02541 0.02731 0.03784 Eigenvalues --- 0.04581 0.04981 0.05035 0.05311 0.05505 Eigenvalues --- 0.05624 0.05702 0.05967 0.06204 0.06908 Eigenvalues --- 0.07371 0.08107 0.08227 0.09605 0.12765 Eigenvalues --- 0.15335 0.15692 0.15874 0.15978 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16016 0.16079 0.16180 0.16270 0.16928 Eigenvalues --- 0.19125 0.19489 0.20870 0.22028 0.22309 Eigenvalues --- 0.22719 0.23003 0.23200 0.23583 0.23837 Eigenvalues --- 0.24225 0.24349 0.24620 0.24973 0.24994 Eigenvalues --- 0.25033 0.25334 0.25716 0.26078 0.26378 Eigenvalues --- 0.29285 0.29886 0.30575 0.31015 0.31645 Eigenvalues --- 0.33247 0.34081 0.34677 0.34930 0.35020 Eigenvalues --- 0.35039 0.35115 0.35329 0.35836 0.35943 Eigenvalues --- 0.35958 0.35997 0.36015 0.36033 0.36155 Eigenvalues --- 0.36376 0.36433 0.36520 0.36805 0.37836 Eigenvalues --- 0.38908 0.40150 0.41284 0.42168 0.42919 Eigenvalues --- 0.43390 0.44283 0.46102 0.46119 0.46679 Eigenvalues --- 0.47158 0.47373 0.47670 0.47856 0.48338 Eigenvalues --- 0.48855 0.49607 0.50038 0.52126 0.53096 Eigenvalues --- 0.53245 0.53586 0.54547 0.56236 0.60153 Eigenvalues --- 0.65005 0.66763 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.37255198D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05849 -0.05849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015238 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 3.27281 -0.00000 -0.00000 -0.00001 -0.00001 3.27280 R2 3.23583 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53823 -0.00000 -0.00000 -0.00001 -0.00001 2.53822 R5 2.65345 -0.00001 -0.00000 -0.00001 -0.00001 2.65344 R6 1.83659 0.00000 -0.00000 0.00000 0.00000 1.83659 R7 2.54833 -0.00000 -0.00000 -0.00001 -0.00001 2.54833 R8 2.53829 0.00000 0.00000 0.00001 0.00001 2.53829 R9 2.72426 -0.00000 -0.00000 -0.00001 -0.00001 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45887 0.00001 -0.00000 0.00001 0.00001 2.45888 R14 2.60081 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19058 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92482 0.00000 -0.00000 0.00001 0.00001 2.92483 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00001 0.00001 2.86647 R23 2.88946 0.00000 0.00000 0.00001 0.00001 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58384 -0.00000 -0.00000 -0.00000 -0.00000 2.58384 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 0.00000 2.77059 R32 2.69724 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64051 R40 2.61234 0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04144 R42 2.04031 -0.00000 -0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61202 0.00000 -0.00000 0.00000 0.00000 2.61203 R48 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56182 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12618 0.00000 0.00000 0.00001 0.00001 2.12619 A5 2.23861 -0.00000 -0.00000 -0.00001 -0.00001 2.23861 A6 1.78414 0.00000 0.00000 0.00001 0.00001 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 0.00000 1.78504 A8 1.95856 -0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14994 0.00000 0.00000 0.00001 0.00001 2.14995 A12 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A13 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A14 2.21704 0.00000 -0.00000 0.00000 -0.00000 2.21704 A15 1.97213 0.00000 -0.00000 0.00000 0.00000 1.97214 A16 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A17 1.88436 0.00000 0.00000 0.00001 0.00002 1.88437 A18 1.93139 -0.00000 -0.00000 -0.00001 -0.00001 1.93138 A19 1.89590 -0.00000 -0.00000 0.00000 0.00000 1.89590 A20 1.89905 -0.00000 0.00000 -0.00001 -0.00001 1.89904 A21 1.91483 0.00000 -0.00000 0.00001 0.00001 1.91484 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86650 A24 1.90107 0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93936 -0.00000 -0.00000 -0.00001 -0.00001 1.93935 A26 1.91425 -0.00000 -0.00000 -0.00001 -0.00001 1.91425 A27 1.94128 -0.00000 -0.00000 -0.00001 -0.00001 1.94128 A28 1.91704 -0.00000 0.00000 -0.00001 -0.00001 1.91704 A29 1.87945 -0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91621 0.00000 -0.00000 0.00001 0.00001 1.91622 A31 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00001 0.00001 1.89690 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00001 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89656 0.00000 -0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14951 A41 2.14807 -0.00000 -0.00000 -0.00001 -0.00001 2.14805 A42 1.92935 0.00000 -0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 -0.00000 0.00000 0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98940 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 0.00000 -0.00000 0.00000 -0.00000 2.08539 A47 2.20836 -0.00000 -0.00000 -0.00000 -0.00000 2.20836 A48 2.11587 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10840 0.00000 -0.00000 -0.00000 -0.00000 2.10839 A52 2.09818 -0.00000 0.00000 -0.00001 -0.00001 2.09817 A53 2.07652 0.00000 -0.00000 0.00001 0.00001 2.07653 A54 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A55 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09377 A60 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A62 2.10033 0.00000 -0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 -0.00000 0.00000 0.00000 2.09350 A66 2.10302 0.00000 -0.00000 -0.00000 -0.00000 2.10302 A67 2.13512 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 -0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00001 0.00001 2.08947 A70 2.09002 -0.00000 -0.00000 -0.00001 -0.00001 2.09001 A71 2.10370 -0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13969 -0.00000 -0.00000 -0.00001 -0.00001 2.13968 A75 2.06306 0.00000 0.00000 0.00001 0.00001 2.06307 A76 2.09898 -0.00000 -0.00000 -0.00000 -0.00001 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08336 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 -0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14084 0.00000 0.00000 0.00004 0.00004 3.14089 A85 3.14205 -0.00000 -0.00000 -0.00001 -0.00001 3.14204 D1 0.00027 0.00000 -0.00001 0.00006 0.00005 0.00032 D2 3.13347 0.00000 -0.00000 0.00002 0.00001 3.13348 D3 0.00545 -0.00000 0.00001 -0.00006 -0.00006 0.00539 D4 -3.11932 -0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22901 0.00000 -0.00000 0.00002 0.00002 1.22903 D6 -0.86694 -0.00000 -0.00000 0.00001 0.00001 -0.86693 D7 -2.94910 -0.00000 -0.00000 0.00002 0.00001 -2.94909 D8 0.00639 -0.00000 -0.00000 -0.00003 -0.00003 0.00637 D9 3.07639 0.00000 0.00000 0.00001 0.00001 3.07640 D10 -0.00826 -0.00000 0.00001 0.00002 0.00003 -0.00823 D11 -3.13799 -0.00000 0.00001 -0.00000 0.00000 -3.13798 D12 -3.07236 -0.00000 0.00000 -0.00001 -0.00001 -3.07238 D13 0.08110 -0.00000 0.00000 -0.00004 -0.00004 0.08106 D14 -1.35983 0.00000 -0.00001 0.00005 0.00004 -1.35979 D15 2.78503 0.00000 -0.00001 0.00006 0.00005 2.78509 D16 0.73730 0.00000 -0.00001 0.00007 0.00006 0.73735 D17 1.69591 0.00000 -0.00000 0.00009 0.00009 1.69600 D18 -0.44241 0.00000 -0.00000 0.00010 0.00010 -0.44231 D19 -2.49014 0.00000 -0.00000 0.00011 0.00010 -2.49004 D20 -0.00271 0.00000 0.00000 0.00002 0.00002 -0.00269 D21 3.13069 0.00000 0.00000 0.00001 0.00001 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D24 0.00605 0.00000 -0.00000 -0.00001 -0.00002 0.00603 D25 3.13511 0.00000 -0.00001 0.00002 0.00001 3.13512 D26 -0.00593 -0.00000 0.00000 -0.00004 -0.00003 -0.00596 D27 -3.13914 0.00000 0.00000 0.00001 0.00001 -3.13913 D28 0.01037 -0.00000 0.00000 -0.00001 -0.00001 0.01036 D29 -3.13940 -0.00000 -0.00000 -0.00001 -0.00001 -3.13941 D30 1.24339 0.00000 0.00000 -0.00000 -0.00000 1.24339 D31 -2.92759 0.00000 0.00000 0.00000 0.00001 -2.92759 D32 -0.81694 -0.00000 0.00000 -0.00001 -0.00001 -0.81694 D33 -2.93080 0.00000 0.00000 -0.00001 -0.00001 -2.93081 D34 -0.81860 0.00000 0.00000 -0.00000 0.00000 -0.81860 D35 1.29206 -0.00000 0.00000 -0.00002 -0.00001 1.29205 D36 -0.84712 -0.00000 0.00000 -0.00002 -0.00002 -0.84714 D37 1.26508 0.00000 0.00000 -0.00002 -0.00001 1.26506 D38 -2.90745 -0.00000 0.00000 -0.00003 -0.00003 -2.90748 D39 -0.97678 -0.00000 -0.00000 -0.00002 -0.00002 -0.97680 D40 1.14824 0.00000 -0.00000 -0.00001 -0.00002 1.14822 D41 -3.07205 0.00000 -0.00000 -0.00001 -0.00001 -3.07206 D42 -3.08098 -0.00000 -0.00000 -0.00003 -0.00003 -3.08101 D43 -0.95596 -0.00000 -0.00000 -0.00003 -0.00003 -0.95599 D44 1.10693 -0.00000 -0.00000 -0.00002 -0.00002 1.10691 D45 1.07623 -0.00000 -0.00000 -0.00001 -0.00002 1.07622 D46 -3.08193 0.00000 -0.00000 -0.00001 -0.00002 -3.08195 D47 -1.01904 0.00000 -0.00000 -0.00001 -0.00001 -1.01905 D48 0.08198 -0.00000 0.00000 0.00001 0.00001 0.08200 D49 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D50 2.17134 0.00000 0.00000 0.00002 0.00002 2.17136 D51 -0.97626 0.00000 -0.00000 0.00002 0.00002 -0.97625 D52 -2.00896 0.00000 -0.00000 0.00001 0.00001 -2.00895 D53 1.12662 0.00000 -0.00000 0.00001 0.00001 1.12663 D54 1.01935 -0.00000 -0.00002 -0.00007 -0.00008 1.01926 D55 3.11400 0.00000 -0.00002 -0.00007 -0.00008 3.11392 D56 -1.07317 -0.00000 -0.00001 -0.00007 -0.00008 -1.07325 D57 -1.10616 -0.00000 -0.00002 -0.00006 -0.00008 -1.10623 D58 0.98850 0.00000 -0.00002 -0.00006 -0.00008 0.98842 D59 3.08451 -0.00000 -0.00002 -0.00006 -0.00008 3.08443 D60 3.09515 -0.00000 -0.00002 -0.00007 -0.00009 3.09506 D61 -1.09338 -0.00000 -0.00002 -0.00007 -0.00009 -1.09347 D62 1.00263 -0.00000 -0.00001 -0.00007 -0.00009 1.00254 D63 2.29837 0.00000 0.00001 -0.00003 -0.00002 2.29835 D64 -0.85239 -0.00000 0.00002 -0.00008 -0.00006 -0.85245 D65 -1.84489 0.00000 0.00001 -0.00004 -0.00002 -1.84492 D66 1.28753 -0.00000 0.00002 -0.00008 -0.00007 1.28746 D67 0.24630 0.00000 0.00001 -0.00003 -0.00002 0.24628 D68 -2.90446 -0.00000 0.00001 -0.00007 -0.00006 -2.90452 D69 -0.00998 0.00000 -0.00001 0.00006 0.00005 -0.00993 D70 3.14047 0.00000 -0.00000 0.00005 0.00004 3.14052 D71 3.11305 -0.00000 0.00000 -0.00002 -0.00002 3.11303 D72 -0.01968 -0.00000 0.00000 -0.00003 -0.00003 -0.01971 D73 2.94182 -0.00000 0.00000 -0.00019 -0.00019 2.94163 D74 -0.19903 -0.00000 0.00000 -0.00019 -0.00019 -0.19922 D75 -0.20907 -0.00000 0.00000 -0.00019 -0.00018 -0.20926 D76 2.93326 -0.00000 0.00000 -0.00018 -0.00018 2.93308 D77 3.13641 0.00000 0.00000 -0.00000 -0.00000 3.13640 D78 -0.01975 0.00000 0.00000 -0.00001 -0.00001 -0.01976 D79 -0.00592 -0.00000 0.00000 -0.00001 -0.00001 -0.00592 D80 3.12111 0.00000 0.00000 -0.00001 -0.00001 3.12110 D81 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D82 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D83 0.00311 -0.00000 -0.00000 0.00000 0.00000 0.00311 D84 3.13778 -0.00000 -0.00000 0.00000 0.00000 3.13779 D85 0.00472 0.00000 -0.00000 0.00001 0.00001 0.00472 D86 3.13878 0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12249 0.00000 -0.00000 0.00001 0.00001 -3.12248 D88 0.01157 -0.00000 -0.00000 0.00001 0.00001 0.01157 D89 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D90 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 -0.00000 0.00000 0.00000 0.00448 D92 -3.13476 -0.00000 -0.00000 0.00000 0.00000 -3.13476 D93 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D94 0.00272 0.00000 -0.00000 0.00000 0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.01089 0.00000 -0.00000 0.00001 0.00000 -0.01089 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 0.00000 3.13642 D105 0.02929 0.00000 -0.00000 0.00000 0.00000 0.02929 D106 -3.13403 -0.00000 0.00000 -0.00001 -0.00001 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00001 -0.00001 0.00173 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13956 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12190 D122 0.00183 0.00000 0.00000 0.00001 0.00001 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00001 0.00001 -3.13645 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000935 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-1.149078D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901525 8.100811 6.703160 2 9 0 -1.707182 11.025945 3.033137 3 9 0 2.316956 9.183279 -0.078930 4 8 0 1.179276 8.317609 4.484357 5 7 0 1.080508 11.284262 4.983533 6 7 0 2.361870 11.070390 5.345288 7 7 0 2.167736 13.017914 4.215775 8 7 0 -0.478487 7.325577 6.511429 9 7 0 3.572275 4.011795 12.032499 10 6 0 2.969743 12.137071 4.863714 11 6 0 0.986124 12.441973 4.308996 12 6 0 0.046373 10.312807 5.238637 13 6 0 0.063891 9.133663 4.236214 14 6 0 -1.255955 8.316066 4.393499 15 6 0 -1.256688 7.085901 3.485391 16 6 0 -1.425135 7.892710 5.822015 17 6 0 -2.169864 7.374593 8.070405 18 6 0 -0.876106 7.028325 7.795057 19 6 0 2.818149 4.523430 11.316058 20 6 0 0.069875 6.386682 8.713188 21 6 0 -0.204385 6.282134 10.080707 22 6 0 0.690362 5.670460 10.936729 23 6 0 1.888758 5.153124 10.434614 24 6 0 2.176203 5.255774 9.071063 25 6 0 1.271709 5.867161 8.223066 26 6 0 0.189266 9.631610 2.808897 27 6 0 1.219489 9.178824 1.991274 28 6 0 1.313118 9.636214 0.690005 29 6 0 0.414754 10.538026 0.151284 30 6 0 -0.614927 11.000216 0.959021 31 6 0 -0.705607 10.540980 2.257523 32 1 0 4.028846 12.287526 4.991355 33 1 0 0.050767 12.814619 3.925898 34 1 0 1.005168 7.864233 5.326196 35 1 0 -2.084660 8.969899 4.122668 36 1 0 -2.727009 7.230926 8.979750 37 1 0 -1.118354 6.693292 10.485114 38 1 0 0.472300 5.596050 11.992051 39 1 0 3.102092 4.855454 8.684435 40 1 0 1.487598 5.941623 7.167807 41 1 0 1.940061 8.476358 2.378118 42 1 0 0.523915 10.870606 -0.870016 43 1 0 -1.342587 11.711058 0.596664 44 1 0 -0.908243 10.830518 5.204852 45 1 0 0.196195 9.918776 6.241030 46 1 0 -0.403555 6.452323 3.720074 47 1 0 -2.170003 6.510753 3.625983 48 1 0 -1.192461 7.383673 2.440369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842719 0.000000 3 F 8.625602 5.410552 0.000000 4 O 4.650056 4.215776 4.781975 0.000000 5 N 5.380340 3.412035 5.618850 3.009977 0.000000 6 N 6.193992 4.680300 5.743288 3.117295 1.348517 7 N 7.487482 4.514594 5.759444 4.810619 2.185650 8 N 2.551246 5.225029 7.395836 2.800237 4.520633 9 N 9.329094 12.572171 13.229013 9.013375 10.430034 10 C 7.358447 5.143854 5.794890 4.235324 2.076258 11 C 6.300121 3.299522 5.625309 4.132607 1.343207 12 C 3.965835 2.906501 5.891342 2.415206 1.441610 13 C 3.993281 2.857416 4.868186 1.404138 2.493406 14 C 2.844076 3.065556 5.789678 2.436926 3.823269 15 C 3.753607 3.991419 5.465740 2.906710 5.033205 16 C 1.731891 4.204112 7.105630 2.958518 4.299294 17 C 1.712332 6.238630 9.477054 4.996575 5.948042 18 C 2.538659 6.272762 8.765794 4.104581 5.463150 19 C 8.172585 11.461592 12.321167 7.984600 9.424920 20 C 3.975886 7.546103 9.495877 4.779359 6.238429 21 C 4.689348 8.627305 10.862414 6.113658 7.256268 22 C 6.060641 9.843587 11.676063 6.991391 8.191919 23 C 6.749772 10.109534 11.267658 6.776643 8.243689 24 C 6.283671 9.210435 9.958287 5.604157 7.365536 25 C 4.971437 7.900773 9.000684 4.471150 6.314754 26 C 5.202078 2.364524 3.614915 2.348166 2.873085 27 C 6.351908 3.614241 2.343117 2.637948 3.661394 28 C 7.501913 4.067411 1.343169 4.019171 4.604841 29 C 7.737234 3.611890 2.346638 4.928515 4.934646 30 C 6.828631 2.344278 3.602019 4.779491 4.376286 31 C 5.526315 1.356437 4.054412 3.668099 3.342724 32 H 8.275802 6.190979 6.186657 4.912976 3.114370 33 H 6.216848 2.662097 5.861816 4.669957 2.126252 34 H 4.149005 4.755143 5.716298 0.971883 3.437978 35 H 2.842802 2.357307 6.088774 3.348071 4.014431 36 H 2.443363 7.127723 10.550496 6.053801 6.848100 37 H 4.411801 8.640055 11.384218 6.627714 7.495291 38 H 6.754916 10.700282 12.727119 8.016992 9.046822 39 H 7.106420 9.650971 9.805258 5.772729 7.688502 40 H 4.913491 7.290573 7.981940 3.597399 5.786240 41 H 6.502920 4.497980 2.584352 2.245047 3.925729 42 H 8.761186 4.498503 2.586094 5.967964 5.894484 43 H 7.263157 2.557090 4.498705 5.743643 5.029728 44 H 3.697215 2.322249 6.405752 3.345379 2.051827 45 H 3.621385 3.890918 6.706749 2.572175 2.056176 46 H 4.225655 4.805138 5.412184 2.562963 5.210222 47 H 3.540116 4.577405 6.403247 3.901180 5.932550 48 H 4.648287 3.725918 4.679899 3.267302 5.181571 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683953 0.000000 9 N 9.798348 12.007668 7.607368 0.000000 10 C 1.318799 1.356070 6.144569 10.852402 0.000000 11 C 2.201777 1.317803 5.759628 11.722141 2.082168 12 C 2.438613 3.586647 3.289228 9.914196 3.466208 13 C 3.203383 4.417464 2.956341 9.966160 4.225895 14 C 4.645520 5.818988 2.463970 10.009639 5.716441 15 C 5.694676 6.888318 3.133679 10.286986 6.728805 16 C 4.966521 6.461923 1.301181 8.865986 6.184488 17 C 6.451495 8.094443 2.300775 7.744595 7.705817 18 C 5.729236 7.612583 1.376286 6.844228 7.034388 19 C 8.872483 11.090235 6.465625 1.159208 9.981145 20 C 6.207505 8.282571 2.455600 5.378170 7.502977 21 C 7.206751 9.240949 3.728761 4.819448 8.460047 22 C 7.950937 10.066725 4.867125 3.501043 9.159375 23 C 7.819150 10.030290 5.070975 2.586522 8.998832 24 C 6.908374 9.155584 4.228853 3.502371 8.104551 25 C 6.045134 8.245879 2.849538 4.821490 7.313025 26 C 3.636424 4.166618 4.412757 11.318211 4.269738 27 C 4.016525 4.537201 5.171987 11.535164 4.479456 28 C 4.982811 4.959569 6.514435 12.860406 5.139897 29 C 5.572464 5.073744 7.181166 13.918509 5.593917 30 C 5.301470 4.735057 6.659641 13.747458 5.421155 31 C 4.384516 4.269198 5.337238 12.509224 4.779951 32 H 2.094158 2.144464 6.873691 10.875380 1.077325 33 H 3.224624 2.146372 6.090538 12.474281 3.139903 34 H 3.481443 5.398613 1.973870 8.148977 4.725525 35 H 5.067395 5.871794 3.315081 10.915545 6.010584 36 H 7.338085 8.952275 3.340273 7.704742 8.571173 37 H 7.595311 9.492304 4.074235 5.620216 8.828783 38 H 8.815799 10.882510 5.825159 3.481571 9.991764 39 H 7.093889 9.352417 4.862511 3.484590 8.224195 40 H 5.512729 7.697466 2.492319 5.633413 6.774155 41 H 3.963713 4.904544 4.925234 10.761204 4.543044 42 H 6.484443 5.760065 8.249713 14.926844 6.360948 43 H 6.056640 5.208474 7.413740 14.636011 6.081561 44 H 3.281905 3.901874 3.765162 10.638928 4.106365 45 H 2.611267 4.194435 2.693139 8.934845 3.809252 46 H 5.622761 7.068539 2.925722 9.532041 6.708459 47 H 6.654635 7.842638 3.442522 10.482750 7.720390 48 H 5.887590 6.796151 4.133601 11.228590 6.766930 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435219 1.547753 0.000000 14 C 4.696506 2.529286 1.560512 0.000000 15 C 5.864814 3.896763 2.549705 1.529041 0.000000 16 C 5.366488 2.891804 2.504382 1.499504 2.477727 17 C 7.055976 4.643674 4.773364 3.904003 4.683971 18 C 6.702844 4.263106 4.240449 3.656934 4.326821 19 C 10.731196 8.839382 8.886190 8.882805 9.191839 20 C 7.543406 5.242853 5.252546 4.913254 5.438616 21 C 8.524881 6.305145 6.508556 6.130825 6.726930 22 C 9.479859 7.377964 7.568563 7.321287 7.830512 23 C 9.563748 7.550820 7.589137 7.509227 7.869000 24 C 8.702588 6.693075 6.547950 6.559322 6.806897 25 C 7.657001 5.492907 5.293756 5.201135 5.506694 26 C 3.283812 2.527466 1.516873 2.516005 3.004839 27 C 4.009294 3.634211 2.525312 3.555680 3.569897 28 C 4.590893 4.769955 3.793247 4.696679 4.574077 29 C 4.608475 5.105643 4.333819 5.071958 5.082042 30 C 3.983009 4.384628 3.832076 4.405816 4.702793 31 C 3.268680 3.082949 2.547133 3.132973 3.707954 32 H 3.122119 4.452052 5.122301 6.637699 7.567147 33 H 1.077275 2.825308 3.694036 4.707775 5.892511 34 H 4.689431 2.631058 1.919770 2.487318 3.018337 35 H 4.638937 2.755012 2.157772 1.089770 2.154322 36 H 7.922015 5.584404 5.823287 4.937128 5.689540 37 H 8.696011 6.479428 6.811892 6.305561 7.012090 38 H 10.303398 8.248503 8.534314 8.253687 8.807515 39 H 9.009832 7.140983 6.878984 7.027129 7.141703 40 H 7.118907 4.990599 4.561831 4.567478 4.732935 41 H 4.512692 3.891165 2.721136 3.781794 3.657681 42 H 5.431850 6.152628 5.413148 6.115407 6.038552 43 H 4.442807 5.043037 4.676266 5.094058 5.453824 44 H 2.643477 1.086489 2.182343 2.664895 4.135229 45 H 3.274640 1.087427 2.157126 2.844431 4.210653 46 H 6.176889 4.172746 2.770288 2.157226 1.088271 47 H 6.753297 4.687066 3.498903 2.164190 1.088441 48 H 5.815875 4.236135 2.804629 2.165204 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424525 0.000000 18 C 2.222946 1.367307 0.000000 19 C 7.716347 6.598762 5.685021 0.000000 20 C 3.586371 2.530922 1.466134 4.218963 0.000000 21 C 4.713878 3.016271 2.496439 3.708752 1.398662 22 C 5.964396 4.393265 3.764003 2.446844 2.417046 23 C 6.305814 5.195846 4.257712 1.427314 2.791650 24 C 5.520813 4.937511 3.753228 2.447126 2.417364 25 C 4.140152 3.760330 2.478831 3.709945 1.398045 26 C 3.835224 6.192179 5.724850 10.265296 6.738284 27 C 4.829359 7.190187 6.534529 10.544193 7.368976 28 C 6.072509 8.468553 7.878804 11.887753 8.745089 29 C 6.522276 8.910669 8.509500 12.907511 9.521492 30 C 5.827670 8.132327 7.910469 12.688695 9.048799 31 C 4.498517 6.779354 6.559886 11.431746 7.715904 32 H 7.053391 8.487724 7.718711 10.087063 8.021562 33 H 5.477110 7.190411 7.022157 11.446252 8.014792 34 H 2.480528 4.225075 3.214531 7.094104 3.811778 35 H 2.117331 4.258743 4.326287 9.775146 5.691037 36 H 3.479098 1.076086 2.206896 6.598306 2.933660 37 H 4.824646 2.720416 2.721642 4.571086 2.155370 38 H 6.851587 5.052084 4.635123 2.666549 3.396761 39 H 6.157447 5.875084 4.619353 2.667640 3.397032 40 H 3.755252 4.030523 2.676091 4.581443 2.143880 41 H 4.850321 7.106862 6.274617 9.812413 6.928020 42 H 7.579574 9.970440 9.581580 13.930203 10.590068 43 H 6.472317 8.680213 8.600143 13.560203 9.809281 44 H 3.046110 4.663314 4.600747 9.540031 5.745678 45 H 2.628541 3.926540 3.452469 7.857500 4.313144 46 H 2.745269 4.784957 4.142532 8.473428 5.015938 47 H 2.699480 4.527594 4.395819 9.379145 5.559865 48 H 3.427651 5.714255 5.375783 10.151051 6.475782 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397295 0.000000 25 C 2.408711 2.782198 2.404484 1.382390 0.000000 26 C 8.015808 9.055576 9.005369 7.893705 6.682513 27 C 8.709602 9.623397 9.377856 8.150401 7.057271 28 C 10.086524 11.005016 10.741828 9.496068 8.423448 29 C 10.820786 11.836173 11.701142 10.515101 9.365095 30 C 10.277841 11.387042 11.412440 10.324449 9.092524 31 C 8.921390 10.049841 10.130377 9.091895 7.832117 32 H 8.937925 9.501501 9.225440 8.337976 7.698497 33 H 8.978872 10.029947 10.219594 9.387563 8.259753 34 H 5.154749 6.032398 5.850366 4.711625 3.528626 35 H 6.801305 8.063403 8.378334 7.512409 6.140477 36 H 2.911348 4.235947 5.266801 5.286876 4.292106 37 H 1.080711 2.126404 3.378963 3.862656 3.392898 38 H 2.140525 1.080181 2.151312 3.398712 3.862357 39 H 3.862354 3.399045 2.150328 1.080281 2.141662 40 H 3.385815 3.861850 3.384477 2.137042 1.079687 41 H 8.291149 9.093109 8.715138 7.431247 6.435683 42 H 11.895497 12.902265 12.741548 11.536093 10.405661 43 H 10.987074 12.146548 12.256971 11.219091 9.957292 44 H 6.705012 7.876303 8.210142 7.452461 6.204573 45 H 5.303655 6.351534 6.569807 5.802854 4.636894 46 H 6.366026 7.340850 7.213021 6.059700 4.840027 47 H 6.751250 7.895238 8.042023 7.079079 5.778646 48 H 7.782317 8.869513 8.853090 7.735758 6.466183 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382488 0.000000 29 C 2.816974 2.424993 1.382224 0.000000 30 C 2.437591 2.783540 2.377021 1.387913 0.000000 31 C 1.389880 2.373258 2.711267 2.385678 1.380300 32 H 5.153581 5.153349 5.736397 6.288776 6.283432 33 H 3.376155 4.281084 4.708162 4.423016 3.540842 34 H 3.182155 3.591071 4.972828 5.854696 5.615275 35 H 2.708245 3.937497 4.875658 4.947522 4.036206 36 H 7.235149 8.258811 9.530368 9.937273 9.110463 37 H 8.322733 9.153617 10.512707 11.131956 10.466589 38 H 10.034748 10.649418 12.031880 12.830830 12.333484 39 H 8.112840 8.187438 9.485094 10.598494 10.547813 40 H 5.856771 6.111289 7.459381 8.456330 8.280037 41 H 2.141368 1.078115 2.141973 3.396443 3.861562 42 H 3.896345 3.396016 2.140147 1.079620 2.158503 43 H 3.400684 3.862819 3.371418 2.159308 1.079855 44 H 2.895256 4.193140 5.171523 5.232057 4.259332 45 H 3.444133 4.433406 5.669324 6.125050 5.452252 46 H 3.359992 3.613424 4.718628 5.486243 5.324606 47 H 3.996689 4.612974 5.524546 5.913834 5.448507 48 H 2.664245 3.040026 3.796794 4.215803 3.950611 31 32 33 34 35 31 C 0.000000 32 H 5.739278 0.000000 33 H 2.919761 4.151884 0.000000 34 H 4.416840 5.368451 5.232402 0.000000 35 H 2.801579 7.009724 4.402345 3.495427 0.000000 36 H 7.760854 9.333707 8.027147 5.261054 5.198836 37 H 9.092211 9.379260 9.047696 5.700429 6.826229 38 H 10.981841 10.316715 10.832739 7.061319 8.935776 39 H 9.387704 8.350654 9.762303 4.972687 8.039948 40 H 7.076378 7.173937 7.733856 2.705680 5.586086 41 H 3.358090 5.071197 4.978509 3.152758 4.414228 42 H 3.376667 6.974803 5.196522 6.903834 5.945102 43 H 2.129149 6.964045 3.774000 6.532877 4.527397 44 H 2.968441 5.152019 2.547956 3.531956 2.452954 45 H 4.131429 4.675669 3.710376 2.390085 3.254247 46 H 4.352862 7.437200 6.381817 2.560785 3.053913 47 H 4.501097 8.582603 6.690328 3.847641 2.510254 48 H 3.199852 7.603773 5.766072 3.659031 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.267805 0.000000 38 H 4.688534 2.450506 0.000000 39 H 6.301468 4.942900 4.290059 0.000000 40 H 4.765329 4.284918 4.942021 2.467086 0.000000 41 H 8.180109 8.846276 10.142889 7.364163 5.437897 42 H 10.992437 12.210077 13.901667 11.580872 9.477877 43 H 9.605433 11.090973 13.059172 11.496369 9.191096 44 H 5.524023 6.711330 8.681683 7.993227 5.787447 45 H 4.823925 5.490359 7.199753 6.328641 4.283035 46 H 5.802487 6.806965 8.362172 6.283664 3.965368 47 H 5.430629 6.941683 8.820971 7.491524 5.123131 48 H 6.718756 8.074654 9.859090 7.988957 5.622357 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518201 0.000000 44 H 4.652454 6.241530 4.711624 0.000000 45 H 4.477022 7.181946 6.118740 1.767688 0.000000 46 H 3.374922 6.438195 6.188034 4.650578 4.327958 47 H 4.723705 6.817589 6.074912 4.769197 4.904282 48 H 3.318212 5.105223 4.706171 4.427628 4.774949 46 47 48 46 H 0.000000 47 H 1.769916 0.000000 48 H 1.768454 1.767274 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390414 0.0703855 0.0657109 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3198334040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2799906862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000090 0.000035 -0.000063 Rot= 1.000000 -0.000002 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2225 1321. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 0.000005322 0.000001320 2 9 0.000002138 0.000002962 0.000001201 3 9 -0.000001760 -0.000000909 -0.000000188 4 8 -0.000002121 0.000000374 -0.000001287 5 7 0.000004560 0.000000723 0.000002521 6 7 0.000002679 -0.000003476 -0.000003525 7 7 0.000004951 -0.000000705 0.000001644 8 7 -0.000000071 0.000000633 0.000001244 9 7 -0.000002426 -0.000006550 -0.000001902 10 6 0.000005521 -0.000003930 0.000001379 11 6 0.000004258 -0.000000711 -0.000001050 12 6 0.000001959 0.000001612 0.000001748 13 6 0.000002748 -0.000000817 0.000000219 14 6 -0.000002482 0.000001132 0.000000630 15 6 -0.000002032 0.000002043 -0.000000498 16 6 -0.000001878 0.000002154 -0.000000660 17 6 -0.000000324 0.000000776 0.000000143 18 6 -0.000000756 0.000001993 0.000000134 19 6 -0.000003753 -0.000003590 -0.000002691 20 6 -0.000001002 -0.000000412 -0.000000436 21 6 -0.000001115 -0.000000363 -0.000000717 22 6 -0.000000668 -0.000002404 -0.000000207 23 6 -0.000002318 -0.000003490 -0.000002016 24 6 -0.000001938 -0.000003914 -0.000000723 25 6 -0.000003283 -0.000001350 -0.000000980 26 6 -0.000000251 0.000001354 0.000000317 27 6 -0.000001218 0.000000602 -0.000000860 28 6 0.000000886 -0.000000918 0.000000060 29 6 -0.000000810 0.000001642 0.000001067 30 6 0.000001547 0.000002519 0.000000105 31 6 0.000001992 0.000001866 0.000002128 32 1 0.000004666 -0.000004646 -0.000000525 33 1 0.000004370 -0.000000450 0.000000634 34 1 -0.000000479 -0.000001191 0.000000372 35 1 0.000000381 0.000003643 0.000001137 36 1 -0.000000490 0.000002965 0.000000548 37 1 -0.000000354 0.000000498 -0.000000050 38 1 -0.000001021 -0.000001915 -0.000001121 39 1 -0.000003723 -0.000004290 -0.000001988 40 1 -0.000002752 -0.000001840 -0.000001179 41 1 -0.000001106 -0.000001645 -0.000000791 42 1 0.000000353 0.000001500 0.000000446 43 1 0.000002305 0.000003394 0.000001391 44 1 0.000002886 0.000001250 0.000001249 45 1 0.000001565 0.000000371 0.000000673 46 1 -0.000003642 0.000001429 -0.000000257 47 1 -0.000003562 0.000003582 0.000000510 48 1 -0.000003110 0.000003178 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000002187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001555 RMS 0.000000429 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= -9.93D-10 DEPred=-1.15D-09 R= 8.64D-01 Trust test= 8.64D-01 RLast= 5.30D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00266 0.00336 0.00535 0.00779 Eigenvalues --- 0.01077 0.01173 0.01354 0.01678 0.01746 Eigenvalues --- 0.01838 0.01874 0.01940 0.02111 0.02122 Eigenvalues --- 0.02183 0.02191 0.02221 0.02227 0.02232 Eigenvalues --- 0.02243 0.02254 0.02261 0.02266 0.02281 Eigenvalues --- 0.02296 0.02307 0.02312 0.02319 0.02400 Eigenvalues --- 0.02484 0.02529 0.02714 0.03411 0.03794 Eigenvalues --- 0.04580 0.04959 0.05073 0.05364 0.05500 Eigenvalues --- 0.05633 0.05702 0.05982 0.06287 0.06836 Eigenvalues --- 0.07375 0.07913 0.08194 0.09602 0.12781 Eigenvalues --- 0.15497 0.15674 0.15864 0.15957 0.15982 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16019 0.16075 0.16211 0.16368 0.16929 Eigenvalues --- 0.19097 0.19608 0.20870 0.22029 0.22177 Eigenvalues --- 0.22744 0.22939 0.23123 0.23713 0.23839 Eigenvalues --- 0.24221 0.24369 0.24634 0.24993 0.24996 Eigenvalues --- 0.25038 0.25359 0.25756 0.25826 0.26416 Eigenvalues --- 0.29248 0.29850 0.30749 0.31079 0.31337 Eigenvalues --- 0.33238 0.33975 0.34563 0.34941 0.35032 Eigenvalues --- 0.35060 0.35108 0.35334 0.35836 0.35948 Eigenvalues --- 0.35975 0.35998 0.36015 0.36027 0.36154 Eigenvalues --- 0.36379 0.36423 0.36499 0.36794 0.37927 Eigenvalues --- 0.39002 0.40168 0.41201 0.42171 0.42913 Eigenvalues --- 0.43248 0.44012 0.46100 0.46112 0.46686 Eigenvalues --- 0.47203 0.47446 0.47746 0.47861 0.48366 Eigenvalues --- 0.48840 0.49887 0.49993 0.52149 0.53178 Eigenvalues --- 0.53233 0.53684 0.54516 0.55905 0.60201 Eigenvalues --- 0.64513 0.66881 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.84183568D-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= 2.04174606D-03 Quartic linear search produced a step of -0.11504. Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00001 -0.00001 2.53822 R5 2.65344 -0.00000 0.00000 -0.00001 -0.00001 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 0.00000 1.83659 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49028 R13 2.45888 0.00000 -0.00000 0.00001 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92483 0.00000 -0.00000 0.00001 0.00001 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05316 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 -0.00000 0.00001 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58384 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 -0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 0.00000 2.64286 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64051 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 -0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 -0.00000 0.00001 0.00000 2.12620 A5 2.23861 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 -0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 0.00000 1.78505 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01224 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 -0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13855 A14 2.21704 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97213 A16 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88437 0.00000 -0.00000 0.00001 0.00001 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 -0.00000 0.00000 0.00000 1.89590 A20 1.89904 -0.00000 0.00000 -0.00001 -0.00001 1.89903 A21 1.91484 -0.00000 -0.00000 0.00000 0.00000 1.91485 A22 1.92788 0.00000 -0.00000 0.00001 0.00001 1.92788 A23 1.86650 0.00000 -0.00000 0.00000 0.00000 1.86650 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00001 -0.00001 1.93935 A26 1.91425 -0.00000 0.00000 -0.00001 -0.00001 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 -0.00000 0.00001 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89690 -0.00000 -0.00000 0.00000 -0.00000 1.89690 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89896 -0.00000 -0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 -0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 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2.09374 A58 2.09567 0.00000 -0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09248 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 -0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09350 0.00000 -0.00000 0.00000 -0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 -0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09000 A71 2.10370 -0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06905 0.00000 -0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 -0.00000 0.00000 0.00000 2.07446 A74 2.13968 -0.00000 0.00000 -0.00001 -0.00000 2.13967 A75 2.06307 0.00000 -0.00000 0.00000 0.00000 2.06307 A76 2.09898 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12190 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.521342D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901530 8.100796 6.703167 2 9 0 -1.707166 11.025954 3.033143 3 9 0 2.316946 9.183240 -0.078929 4 8 0 1.179282 8.317608 4.484368 5 7 0 1.080528 11.284276 4.983505 6 7 0 2.361903 11.070401 5.345209 7 7 0 2.167721 13.017952 4.215752 8 7 0 -0.478478 7.325603 6.511449 9 7 0 3.572273 4.011784 12.032504 10 6 0 2.969754 12.137104 4.863656 11 6 0 0.986122 12.441987 4.308969 12 6 0 0.046400 10.312824 5.238641 13 6 0 0.063903 9.133667 4.236227 14 6 0 -1.255953 8.316087 4.393518 15 6 0 -1.256714 7.085931 3.485394 16 6 0 -1.425133 7.892725 5.822032 17 6 0 -2.169882 7.374538 8.070398 18 6 0 -0.876109 7.028316 7.795066 19 6 0 2.818142 4.523425 11.316071 20 6 0 0.069871 6.386673 8.713198 21 6 0 -0.204412 6.282081 10.080710 22 6 0 0.690334 5.670407 10.936732 23 6 0 1.888753 5.153115 10.434625 24 6 0 2.176222 5.255807 9.071082 25 6 0 1.271727 5.867194 8.223084 26 6 0 0.189274 9.631606 2.808905 27 6 0 1.219488 9.178808 1.991279 28 6 0 1.313118 9.636188 0.690006 29 6 0 0.414757 10.538005 0.151287 30 6 0 -0.614917 11.000208 0.959025 31 6 0 -0.705595 10.540979 2.257530 32 1 0 4.028859 12.287566 4.991278 33 1 0 0.050753 12.814620 3.925888 34 1 0 1.005181 7.864245 5.326216 35 1 0 -2.084648 8.969935 4.122695 36 1 0 -2.727044 7.230831 8.979727 37 1 0 -1.118400 6.693204 10.485109 38 1 0 0.472254 5.595962 11.992047 39 1 0 3.102127 4.855521 8.684460 40 1 0 1.487634 5.941688 7.167831 41 1 0 1.940054 8.476336 2.378126 42 1 0 0.523916 10.870579 -0.870016 43 1 0 -1.342571 11.711053 0.596665 44 1 0 -0.908217 10.830531 5.204863 45 1 0 0.196232 9.918805 6.241037 46 1 0 -0.403560 6.452362 3.720030 47 1 0 -2.170014 6.510769 3.626024 48 1 0 -1.192543 7.383719 2.440374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842739 0.000000 3 F 8.625602 5.410552 0.000000 4 O 4.650064 4.215776 4.781974 0.000000 5 N 5.380387 3.412020 5.618837 3.009985 0.000000 6 N 6.194056 4.680272 5.743229 3.117292 1.348515 7 N 7.487520 4.514574 5.759477 4.810655 2.185650 8 N 2.551246 5.225024 7.395830 2.800232 4.520642 9 N 9.329093 12.572173 13.229007 9.013373 10.430067 10 C 7.358503 5.143833 5.794879 4.235352 2.076260 11 C 6.300156 3.299497 5.625315 4.132624 1.343208 12 C 3.965879 2.906504 5.891340 2.415209 1.441608 13 C 3.993295 2.857420 4.868186 1.404135 2.493405 14 C 2.844073 3.065549 5.789676 2.436929 3.823267 15 C 3.753589 3.991393 5.465726 2.906725 5.033204 16 C 1.731889 4.204113 7.105627 2.958521 4.299312 17 C 1.712332 6.238660 9.477055 4.996588 5.948120 18 C 2.538659 6.272772 8.765792 4.104586 5.463195 19 C 8.172584 11.461596 12.321165 7.984601 9.424956 20 C 3.975886 7.546112 9.495875 4.779363 6.238473 21 C 4.689346 8.627328 10.862423 6.113675 7.256343 22 C 6.060639 9.843607 11.676072 6.991405 8.191989 23 C 6.749771 10.109540 11.267656 6.776646 8.243729 24 C 6.283673 9.210428 9.958275 5.604147 7.365545 25 C 4.971439 7.900765 9.000671 4.471138 6.314761 26 C 5.202088 2.364524 3.614915 2.348165 2.873071 27 C 6.351912 3.614241 2.343117 2.637949 3.661383 28 C 7.501919 4.067414 1.343166 4.019172 4.604826 29 C 7.737239 3.611889 2.346639 4.928514 4.934623 30 C 6.828642 2.344278 3.602020 4.779491 4.376262 31 C 5.526329 1.356437 4.054412 3.668098 3.342703 32 H 8.275862 6.190957 6.186638 4.913005 3.114371 33 H 6.216863 2.662067 5.861835 4.669967 2.126251 34 H 4.149016 4.755145 5.716299 0.971884 3.437985 35 H 2.842803 2.357293 6.088775 3.348070 4.014413 36 H 2.443361 7.127760 10.550498 6.053819 6.848198 37 H 4.411797 8.640090 11.384234 6.627739 7.495390 38 H 6.754914 10.700310 12.727133 8.017013 9.046909 39 H 7.106422 9.650955 9.805237 5.772708 7.688487 40 H 4.913494 7.290552 7.981915 3.597368 5.786213 41 H 6.502918 4.497979 2.584353 2.245044 3.925725 42 H 8.761191 4.498502 2.586095 5.967963 5.894461 43 H 7.263172 2.557091 4.498704 5.743643 5.029703 44 H 3.697251 2.322257 6.405756 3.345377 2.051827 45 H 3.621443 3.890923 6.706747 2.572179 2.056180 46 H 4.225671 4.805095 5.412110 2.562956 5.210209 47 H 3.540072 4.577404 6.403249 3.901179 5.932549 48 H 4.648251 3.725867 4.679923 3.267355 5.181574 6 7 8 9 10 6 N 0.000000 7 N 2.259720 0.000000 8 N 4.842664 6.683968 0.000000 9 N 9.798417 12.007724 7.607367 0.000000 10 C 1.318799 1.356071 6.144597 10.852476 0.000000 11 C 2.201776 1.317802 5.759632 11.722179 2.082169 12 C 2.438613 3.586645 3.289229 9.914205 3.466210 13 C 3.203371 4.417481 2.956334 9.966156 4.225905 14 C 4.645519 5.818993 2.463972 10.009640 5.716450 15 C 5.694673 6.888328 3.133704 10.287010 6.728818 16 C 4.966551 6.461942 1.301184 8.865987 6.184519 17 C 6.451600 8.094518 2.300774 7.744595 7.705913 18 C 5.729308 7.612630 1.376285 6.844227 7.034454 19 C 8.872556 11.090291 6.465624 1.159209 9.981220 20 C 6.207582 8.282624 2.455601 5.378170 7.503050 21 C 7.206868 9.241034 3.728763 4.819450 8.460158 22 C 7.951051 10.066810 4.867127 3.501045 9.159486 23 C 7.819226 10.030347 5.070976 2.586521 8.998909 24 C 6.908408 9.155610 4.228854 3.502367 8.104590 25 C 6.045164 8.245899 2.849539 4.821487 7.313059 26 C 3.636383 4.166630 4.412752 11.318209 4.269730 27 C 4.016477 4.537230 5.171982 11.535160 4.479453 28 C 4.982753 4.959592 6.514432 12.860402 5.139881 29 C 5.572401 5.073746 7.181160 13.918505 5.593885 30 C 5.301415 4.735044 6.659636 13.747457 5.421120 31 C 4.384472 4.269189 5.337233 12.509223 4.779927 32 H 2.094158 2.144467 6.873724 10.875472 1.077325 33 H 3.224622 2.146374 6.090527 12.474303 3.139905 34 H 3.481450 5.398641 1.973869 8.148970 4.725551 35 H 5.067378 5.871776 3.315080 10.915543 6.010572 36 H 7.338215 8.952371 3.340273 7.704746 8.571293 37 H 7.595455 9.492411 4.074236 5.620219 8.828918 38 H 8.815935 10.882615 5.825161 3.481576 9.991897 39 H 7.093890 9.352419 4.862512 3.484584 8.224204 40 H 5.512712 7.697454 2.492319 5.633408 6.774148 41 H 3.963675 4.904588 4.925226 10.761198 4.543058 42 H 6.484377 5.760064 8.249707 14.926840 6.360912 43 H 6.056586 5.208448 7.413737 14.636011 6.081520 44 H 3.281908 3.901865 3.765151 10.638928 4.106363 45 H 2.611285 4.194432 2.693150 8.934855 3.809259 46 H 5.622746 7.068536 2.925780 9.532098 6.708459 47 H 6.654631 7.842649 3.442517 10.482733 7.720401 48 H 5.887595 6.796170 4.133633 11.228641 6.766955 11 12 13 14 15 11 C 0.000000 12 C 2.506133 0.000000 13 C 3.435224 1.547756 0.000000 14 C 4.696499 2.529291 1.560512 0.000000 15 C 5.864804 3.896770 2.549707 1.529043 0.000000 16 C 5.366498 2.891822 2.504385 1.499503 2.477732 17 C 7.056044 4.643735 4.773384 3.904002 4.683954 18 C 6.702881 4.263135 4.240455 3.656934 4.326829 19 C 10.731235 8.839392 8.886189 8.882808 9.191865 20 C 7.543446 5.242877 5.252550 4.913256 5.438632 21 C 8.524952 6.305190 6.508572 6.130830 6.726938 22 C 9.479928 7.378003 7.568576 7.321292 7.830526 23 C 9.563789 7.550835 7.589137 7.509231 7.869024 24 C 8.702599 6.693068 6.547939 6.559325 6.806931 25 C 7.657008 5.492900 5.293743 5.201137 5.506727 26 C 3.283808 2.527466 1.516875 2.516003 3.004827 27 C 4.009300 3.634211 2.525313 3.555678 3.569887 28 C 4.590896 4.769956 3.793250 4.696679 4.574062 29 C 4.608462 5.105640 4.333820 5.071953 5.082017 30 C 3.982986 4.384626 3.832079 4.405811 4.702766 31 C 3.268660 3.082948 2.547135 3.132967 3.707930 32 H 3.122121 4.452053 5.122309 6.637710 7.567164 33 H 1.077275 2.825300 3.694035 4.707755 5.892485 34 H 4.689443 2.631058 1.919768 2.487331 3.018371 35 H 4.638909 2.755005 2.157770 1.089769 2.154321 36 H 7.922104 5.584478 5.823312 4.937125 5.689513 37 H 8.696104 6.479493 6.811917 6.305565 7.012087 38 H 10.303485 8.248553 8.534333 8.253692 8.807524 39 H 9.009821 7.140959 6.878962 7.027131 7.141744 40 H 7.118883 4.990567 4.561802 4.567478 4.732978 41 H 4.512708 3.891164 2.721133 3.781791 3.657676 42 H 5.431835 6.152625 5.413150 6.115402 6.038526 43 H 4.442777 5.043037 4.676270 5.094054 5.453795 44 H 2.643471 1.086488 2.182344 2.664889 4.135221 45 H 3.274639 1.087427 2.157131 2.844446 4.210677 46 H 6.176866 4.172745 2.770266 2.157227 1.088271 47 H 6.753292 4.687071 3.498903 2.164192 1.088441 48 H 5.815866 4.236145 2.804650 2.165202 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424525 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716348 6.598760 5.685020 0.000000 20 C 3.586373 2.530922 1.466134 4.218961 0.000000 21 C 4.713881 3.016271 2.496440 3.708749 1.398663 22 C 5.964399 4.393264 3.764004 2.446842 2.417046 23 C 6.305816 5.195845 4.257712 1.427313 2.791650 24 C 5.520817 4.937510 3.753229 2.447125 2.417364 25 C 4.140155 3.760329 2.478831 3.709944 1.398045 26 C 3.835225 6.192195 5.724855 10.265297 6.738288 27 C 4.829358 7.190196 6.534531 10.544194 7.368978 28 C 6.072509 8.468561 7.878806 11.887754 8.745091 29 C 6.522273 8.910679 8.509501 12.907511 9.521493 30 C 5.827670 8.132344 7.910474 12.688696 9.048803 31 C 4.498517 6.779375 6.559892 11.431747 7.715909 32 H 7.053425 8.487827 7.718785 10.087156 8.021646 33 H 5.477102 7.190457 7.022174 11.446273 8.014811 34 H 2.480538 4.225088 3.214537 7.094101 3.811781 35 H 2.117330 4.258745 4.326287 9.775145 5.691038 36 H 3.479097 1.076086 2.206897 6.598306 2.933662 37 H 4.824647 2.720415 2.721642 4.571084 2.155369 38 H 6.851590 5.052084 4.635124 2.666547 3.396761 39 H 6.157450 5.875083 4.619353 2.667641 3.397033 40 H 3.755254 4.030522 2.676091 4.581442 2.143880 41 H 4.850317 7.106863 6.274614 9.812411 6.928017 42 H 7.579571 9.970449 9.581581 13.930202 10.590069 43 H 6.472318 8.680235 8.600150 13.560206 9.809287 44 H 3.046113 4.663366 4.600763 9.540032 5.745689 45 H 2.628572 3.926622 3.452514 7.857513 4.313178 46 H 2.745299 4.784977 4.142577 8.473489 5.015993 47 H 2.699463 4.527533 4.395788 9.379129 5.559840 48 H 3.427651 5.714232 5.375795 10.151102 6.475810 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398539 0.000000 24 C 2.782086 2.420828 1.397295 0.000000 25 C 2.408711 2.782199 2.404484 1.382391 0.000000 26 C 8.015825 9.055591 9.005371 7.893696 6.682502 27 C 8.709616 9.623410 9.377857 8.150391 7.057259 28 C 10.086538 11.005029 10.741829 9.496057 8.423437 29 C 10.820799 11.836185 11.701142 10.515090 9.365083 30 C 10.277858 11.387058 11.412443 10.324440 9.092514 31 C 8.921409 10.049858 10.130380 9.091886 7.832107 32 H 8.938050 9.501630 9.225533 8.338027 7.698540 33 H 8.978920 10.029994 10.219616 9.387560 8.259746 34 H 5.154762 6.032408 5.850365 4.711614 3.528612 35 H 6.801308 8.063405 8.378334 7.512409 6.140476 36 H 2.911351 4.235949 5.266803 5.286878 4.292108 37 H 1.080711 2.126405 3.378964 3.862656 3.392898 38 H 2.140525 1.080181 2.151313 3.398713 3.862358 39 H 3.862355 3.399046 2.150329 1.080281 2.141662 40 H 3.385815 3.861851 3.384477 2.137042 1.079687 41 H 8.291157 9.093117 8.715136 7.431234 6.435668 42 H 11.895510 12.902278 12.741549 11.536082 10.405650 43 H 10.987094 12.146567 12.256975 11.219083 9.957284 44 H 6.705045 7.876330 8.210146 7.452446 6.204557 45 H 5.303713 6.351581 6.569826 5.802850 4.636891 46 H 6.366075 7.340902 7.213080 6.059767 4.840094 47 H 6.751211 7.895204 8.042006 7.079078 5.778644 48 H 7.782335 8.869541 8.853136 7.735817 6.466236 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398495 1.382488 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377024 1.387912 0.000000 31 C 1.389879 2.373257 2.711269 2.385677 1.380300 32 H 5.153570 5.153342 5.736374 6.288737 6.283392 33 H 3.376154 4.281096 4.708176 4.423018 3.540831 34 H 3.182157 3.591073 4.972831 5.854697 5.615277 35 H 2.708242 3.937497 4.875660 4.947520 4.036202 36 H 7.235169 8.258822 9.530379 9.937287 9.110485 37 H 8.322759 9.153638 10.512729 11.131978 10.466616 38 H 10.034769 10.649437 12.031899 12.830849 12.333507 39 H 8.112820 8.187418 9.485074 10.598473 10.547794 40 H 5.856746 6.111264 7.459357 8.456305 8.280013 41 H 2.141367 1.078115 2.141974 3.396443 3.861561 42 H 3.896344 3.396015 2.140147 1.079620 2.158502 43 H 3.400684 3.862818 3.371419 2.159306 1.079854 44 H 2.895259 4.193143 5.171530 5.232061 4.259338 45 H 3.444134 4.433406 5.669325 6.125048 5.452251 46 H 3.359939 3.613360 4.718556 5.486168 5.324539 47 H 3.996692 4.612976 5.524550 5.913837 5.448511 48 H 2.664250 3.040053 3.796807 4.215786 3.950574 31 32 33 34 35 31 C 0.000000 32 H 5.739250 0.000000 33 H 2.919747 4.151887 0.000000 34 H 4.416842 5.368480 5.232405 0.000000 35 H 2.801573 7.009713 4.402303 3.495433 0.000000 36 H 7.760881 9.333837 8.027212 5.261070 5.198838 37 H 9.092240 9.379410 9.047763 5.700448 6.826232 38 H 10.981864 10.316868 10.832802 7.061333 8.935779 39 H 9.387684 8.350672 9.762282 4.972667 8.039947 40 H 7.076354 7.173937 7.733823 2.705649 5.586084 41 H 3.358088 5.071208 4.978527 3.152757 4.414226 42 H 3.376666 6.974757 5.196525 6.903835 5.945100 43 H 2.129151 6.963997 3.773982 6.532880 4.527394 44 H 2.968445 5.152018 2.547942 3.531950 2.452937 45 H 4.131430 4.675676 3.710366 2.390086 3.254250 46 H 4.352806 7.437204 6.381778 2.560820 3.053910 47 H 4.501099 8.582617 6.690310 3.847650 2.510272 48 H 3.199819 7.603806 5.766040 3.659095 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267808 0.000000 38 H 4.688537 2.450507 0.000000 39 H 6.301470 4.942901 4.290060 0.000000 40 H 4.765330 4.284918 4.942022 2.467086 0.000000 41 H 8.180112 8.846292 10.142903 7.364141 5.437868 42 H 10.992449 12.210099 13.901687 11.580851 9.477853 43 H 9.605461 11.091004 13.059198 11.496351 9.191075 44 H 5.524090 6.711382 8.681721 7.993198 5.787412 45 H 4.824020 5.490438 7.199811 6.328617 4.283005 46 H 5.802500 6.807003 8.362221 6.283734 3.965443 47 H 5.430553 6.941629 8.820929 7.491535 5.123147 48 H 6.718721 8.074656 9.859112 7.989029 5.622424 41 42 43 44 45 41 H 0.000000 42 H 4.276479 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652454 6.241535 4.711631 0.000000 45 H 4.477021 7.181944 6.118741 1.767684 0.000000 46 H 3.374863 6.438118 6.187970 4.650567 4.327985 47 H 4.723702 6.817593 6.074918 4.769194 4.904296 48 H 3.318260 5.105203 4.706122 4.427613 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767274 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390411 0.0703853 0.0657107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3183034992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2784607885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000020 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2944 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000581 0.000002817 0.000000766 2 9 0.000002276 0.000003214 0.000001423 3 9 -0.000000452 -0.000001441 -0.000001293 4 8 -0.000001207 -0.000001073 -0.000000369 5 7 0.000005147 0.000000327 -0.000002155 6 7 0.000003106 -0.000001970 0.000001929 7 7 0.000006425 -0.000001850 -0.000001115 8 7 -0.000001861 0.000000694 -0.000000039 9 7 -0.000003463 -0.000005659 -0.000002368 10 6 0.000003965 -0.000004823 -0.000000473 11 6 0.000003291 0.000000935 0.000004107 12 6 0.000001706 -0.000001522 -0.000000035 13 6 0.000000428 0.000001877 -0.000000744 14 6 -0.000001475 0.000001329 0.000000447 15 6 -0.000001930 0.000002990 0.000000877 16 6 0.000001276 0.000002602 0.000000439 17 6 -0.000000252 0.000003340 0.000000714 18 6 -0.000000882 0.000000352 -0.000000172 19 6 -0.000001836 -0.000005257 -0.000002165 20 6 -0.000001062 -0.000000648 -0.000000309 21 6 -0.000001106 -0.000000417 -0.000001223 22 6 -0.000000286 -0.000002368 -0.000000993 23 6 -0.000003403 -0.000002766 -0.000001544 24 6 -0.000002354 -0.000003646 -0.000000861 25 6 -0.000003137 -0.000001409 -0.000000795 26 6 0.000000261 0.000000637 0.000000491 27 6 -0.000000510 0.000000100 -0.000000756 28 6 -0.000001845 0.000000199 0.000002080 29 6 0.000000460 0.000001317 -0.000000043 30 6 0.000001638 0.000002249 0.000000441 31 6 0.000001473 0.000002096 0.000002026 32 1 0.000004540 -0.000004408 -0.000000667 33 1 0.000004578 0.000000228 0.000001005 34 1 -0.000000701 -0.000000947 -0.000000262 35 1 -0.000000067 0.000003698 0.000001244 36 1 -0.000000114 0.000003278 0.000000950 37 1 -0.000000433 0.000000692 0.000000104 38 1 -0.000000999 -0.000001889 -0.000000948 39 1 -0.000003619 -0.000004356 -0.000001969 40 1 -0.000002731 -0.000001868 -0.000001167 41 1 -0.000001173 -0.000001339 -0.000000988 42 1 0.000000270 0.000001457 0.000000655 43 1 0.000002079 0.000003462 0.000001501 44 1 0.000002713 0.000001900 0.000000923 45 1 0.000002158 0.000000251 0.000000583 46 1 -0.000003725 0.000001298 -0.000000314 47 1 -0.000003752 0.000003384 0.000000401 48 1 -0.000002835 0.000002933 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006425 RMS 0.000002163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001423 RMS 0.000000367 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.36D-10 DEPred=-3.52D-10 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.38D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00269 0.00335 0.00533 0.00753 Eigenvalues --- 0.01045 0.01136 0.01348 0.01682 0.01754 Eigenvalues --- 0.01843 0.01880 0.01937 0.02113 0.02122 Eigenvalues --- 0.02183 0.02191 0.02226 0.02230 0.02239 Eigenvalues --- 0.02245 0.02257 0.02262 0.02268 0.02281 Eigenvalues --- 0.02298 0.02309 0.02317 0.02321 0.02468 Eigenvalues --- 0.02487 0.02557 0.02631 0.03793 0.04526 Eigenvalues --- 0.04785 0.04999 0.05250 0.05460 0.05592 Eigenvalues --- 0.05684 0.05704 0.05973 0.06350 0.06836 Eigenvalues --- 0.07383 0.08128 0.08496 0.09635 0.12769 Eigenvalues --- 0.15499 0.15674 0.15747 0.15916 0.15983 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16020 0.16040 0.16127 0.16362 0.16993 Eigenvalues --- 0.19037 0.19570 0.21155 0.22041 0.22363 Eigenvalues --- 0.22845 0.23069 0.23128 0.23766 0.23843 Eigenvalues --- 0.24260 0.24548 0.24729 0.24984 0.24994 Eigenvalues --- 0.25039 0.25401 0.25683 0.25851 0.26405 Eigenvalues --- 0.29344 0.29790 0.30804 0.31069 0.31410 Eigenvalues --- 0.33254 0.34059 0.34663 0.34955 0.35029 Eigenvalues --- 0.35072 0.35142 0.35337 0.35843 0.35949 Eigenvalues --- 0.35963 0.35996 0.36018 0.36029 0.36144 Eigenvalues --- 0.36397 0.36413 0.36501 0.36778 0.38023 Eigenvalues --- 0.39102 0.40249 0.41210 0.42174 0.42905 Eigenvalues --- 0.43240 0.43859 0.46091 0.46136 0.46785 Eigenvalues --- 0.47211 0.47390 0.47677 0.47878 0.48295 Eigenvalues --- 0.48842 0.49529 0.50078 0.52329 0.52859 Eigenvalues --- 0.53254 0.53580 0.54523 0.56005 0.60220 Eigenvalues --- 0.64261 0.66944 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.60122825D-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= 1.90198340D-03 Quartic linear search produced a step of -0.38289. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 0.00000 2.54833 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49028 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05316 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64286 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 -0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 -0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 0.00000 -0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12620 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78505 -0.00000 -0.00000 -0.00000 -0.00000 1.78505 A8 1.95855 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01224 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 -0.00000 0.00001 0.00000 2.21705 A15 1.97213 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A17 1.88438 -0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 0.00000 1.93138 A19 1.89590 -0.00000 -0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 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0.00000 1.07621 D46 -3.08196 0.00000 0.00000 0.00000 0.00001 -3.08195 D47 -1.01906 -0.00000 0.00000 -0.00000 0.00000 -1.01905 D48 0.08200 -0.00000 -0.00000 -0.00000 -0.00000 0.08199 D49 -3.06561 -0.00000 0.00000 -0.00000 0.00000 -3.06561 D50 2.17136 0.00000 -0.00000 -0.00000 -0.00000 2.17136 D51 -0.97625 0.00000 0.00000 0.00000 0.00000 -0.97625 D52 -2.00895 -0.00000 0.00000 -0.00000 -0.00000 -2.00896 D53 1.12662 0.00000 0.00000 -0.00000 0.00000 1.12662 D54 1.01922 -0.00000 0.00002 0.00001 0.00003 1.01924 D55 3.11387 -0.00000 0.00002 0.00001 0.00003 3.11390 D56 -1.07330 -0.00000 0.00002 0.00000 0.00002 -1.07328 D57 -1.10629 0.00000 0.00002 0.00001 0.00003 -1.10626 D58 0.98837 0.00000 0.00002 0.00001 0.00003 0.98839 D59 3.08438 0.00000 0.00002 0.00000 0.00002 3.08440 D60 3.09501 0.00000 0.00002 0.00001 0.00003 3.09503 D61 -1.09352 0.00000 0.00002 0.00001 0.00003 -1.09350 D62 1.00249 0.00000 0.00002 0.00000 0.00002 1.00251 D63 2.29839 -0.00000 -0.00001 0.00001 -0.00000 2.29838 D64 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.323605D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901532 8.100779 6.703149 2 9 0 -1.707170 11.025951 3.033158 3 9 0 2.316940 9.183276 -0.078941 4 8 0 1.179277 8.317589 4.484348 5 7 0 1.080534 11.284252 4.983520 6 7 0 2.361906 11.070364 5.345227 7 7 0 2.167742 13.017922 4.215776 8 7 0 -0.478480 7.325584 6.511435 9 7 0 3.572277 4.011832 12.032528 10 6 0 2.969767 12.137060 4.863672 11 6 0 0.986134 12.441973 4.309002 12 6 0 0.046400 10.312800 5.238641 13 6 0 0.063900 9.133653 4.236216 14 6 0 -1.255957 8.316071 4.393503 15 6 0 -1.256721 7.085919 3.485376 16 6 0 -1.425134 7.892705 5.822016 17 6 0 -2.169879 7.374543 8.070388 18 6 0 -0.876108 7.028312 7.795056 19 6 0 2.818148 4.523461 11.316087 20 6 0 0.069873 6.386681 8.713195 21 6 0 -0.204411 6.282097 10.080706 22 6 0 0.690336 5.670433 10.936735 23 6 0 1.888757 5.153142 10.434634 24 6 0 2.176227 5.255825 9.071091 25 6 0 1.271732 5.867202 8.223087 26 6 0 0.189269 9.631606 2.808900 27 6 0 1.219483 9.178818 1.991267 28 6 0 1.313110 9.636214 0.690001 29 6 0 0.414746 10.538034 0.151291 30 6 0 -0.614926 11.000228 0.959036 31 6 0 -0.705600 10.540986 2.257538 32 1 0 4.028874 12.287511 4.991290 33 1 0 0.050767 12.814612 3.925923 34 1 0 1.005181 7.864223 5.326195 35 1 0 -2.084653 8.969920 4.122686 36 1 0 -2.727037 7.230852 8.979722 37 1 0 -1.118402 6.693220 10.485101 38 1 0 0.472255 5.595996 11.992050 39 1 0 3.102134 4.855538 8.684474 40 1 0 1.487640 5.941690 7.167834 41 1 0 1.940051 8.476341 2.378102 42 1 0 0.523902 10.870619 -0.870008 43 1 0 -1.342582 11.711076 0.596686 44 1 0 -0.908215 10.830512 5.204867 45 1 0 0.196228 9.918773 6.241034 46 1 0 -0.403583 6.452334 3.720021 47 1 0 -2.170034 6.510772 3.625985 48 1 0 -1.192527 7.383713 2.440359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842723 0.000000 3 F 8.625601 5.410552 0.000000 4 O 4.650063 4.215774 4.781976 0.000000 5 N 5.380379 3.412026 5.618836 3.009985 0.000000 6 N 6.194043 4.680279 5.743233 3.117290 1.348516 7 N 7.487514 4.514585 5.759458 4.810647 2.185649 8 N 2.551247 5.225017 7.395840 2.800235 4.520631 9 N 9.329093 12.572156 13.229037 9.013381 10.430024 10 C 7.358492 5.143839 5.794864 4.235340 2.076258 11 C 6.300148 3.299513 5.625317 4.132626 1.343207 12 C 3.965870 2.906501 5.891337 2.415209 1.441610 13 C 3.993291 2.857416 4.868186 1.404135 2.493408 14 C 2.844069 3.065548 5.789680 2.436928 3.823272 15 C 3.753586 3.991398 5.465740 2.906724 5.033210 16 C 1.731890 4.204105 7.105630 2.958519 4.299307 17 C 1.712331 6.238635 9.477058 4.996585 5.948089 18 C 2.538659 6.272755 8.765801 4.104587 5.463169 19 C 8.172584 11.461578 12.321191 7.984608 9.424914 20 C 3.975886 7.546094 9.495889 4.779365 6.238439 21 C 4.689345 8.627304 10.862435 6.113677 7.256304 22 C 6.060639 9.843583 11.676088 6.991409 8.191946 23 C 6.749772 10.109522 11.267679 6.776651 8.243687 24 C 6.283674 9.210416 9.958302 5.604153 7.365509 25 C 4.971439 7.900754 9.000694 4.471143 6.314727 26 C 5.202082 2.364523 3.614915 2.348165 2.873075 27 C 6.351910 3.614240 2.343116 2.637951 3.661385 28 C 7.501914 4.067413 1.343167 4.019173 4.604827 29 C 7.737232 3.611889 2.346639 4.928515 4.934628 30 C 6.828631 2.344278 3.602020 4.779491 4.376268 31 C 5.526318 1.356437 4.054412 3.668097 3.342708 32 H 8.275851 6.190962 6.186617 4.912990 3.114370 33 H 6.216855 2.662082 5.861832 4.669967 2.126249 34 H 4.149020 4.755144 5.716303 0.971884 3.437980 35 H 2.842795 2.357293 6.088778 3.348070 4.014421 36 H 2.443360 7.127730 10.550500 6.053815 6.848159 37 H 4.411795 8.640061 11.384241 6.627740 7.495351 38 H 6.754913 10.700283 12.727147 8.017016 9.046864 39 H 7.106423 9.650947 9.805269 5.772715 7.688452 40 H 4.913494 7.290546 7.981941 3.597372 5.786185 41 H 6.502923 4.497980 2.584350 2.245050 3.925727 42 H 8.761183 4.498501 2.586097 5.967965 5.894465 43 H 7.263158 2.557091 4.498704 5.743643 5.029710 44 H 3.697243 2.322250 6.405750 3.345378 2.051828 45 H 3.621432 3.890917 6.706747 2.572182 2.056179 46 H 4.225656 4.805111 5.412154 2.562971 5.210227 47 H 3.540077 4.577393 6.403256 3.901186 5.932554 48 H 4.648253 3.725877 4.679921 3.267334 5.181571 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683955 0.000000 9 N 9.798361 12.007664 7.607369 0.000000 10 C 1.318799 1.356072 6.144578 10.852413 0.000000 11 C 2.201777 1.317803 5.759622 11.722128 2.082170 12 C 2.438613 3.586646 3.289219 9.914178 3.466209 13 C 3.203371 4.417478 2.956334 9.966155 4.225899 14 C 4.645519 5.818995 2.463974 10.009647 5.716447 15 C 5.694674 6.888330 3.133709 10.287034 6.728814 16 C 4.966540 6.461935 1.301183 8.865989 6.184507 17 C 6.451564 8.094487 2.300774 7.744594 7.705879 18 C 5.729275 7.612601 1.376286 6.844228 7.034421 19 C 8.872501 11.090235 6.465627 1.159209 9.981159 20 C 6.207537 8.282583 2.455602 5.378170 7.503005 21 C 7.206820 9.240987 3.728764 4.819449 8.460109 22 C 7.950998 10.066757 4.867128 3.501044 9.159430 23 C 7.819173 10.030294 5.070978 2.586522 8.998851 24 C 6.908358 9.155562 4.228856 3.502368 8.104535 25 C 6.045118 8.245857 2.849539 4.821489 7.313010 26 C 3.636389 4.166628 4.412753 11.318212 4.269726 27 C 4.016482 4.537219 5.171989 11.535178 4.479442 28 C 4.982759 4.959580 6.514438 12.860422 5.139871 29 C 5.572412 5.073743 7.181164 13.918517 5.593885 30 C 5.301426 4.735048 6.659636 13.747457 5.421125 31 C 4.384479 4.269192 5.337231 12.509218 4.779928 32 H 2.094158 2.144466 6.873703 10.875403 1.077325 33 H 3.224622 2.146377 6.090518 12.474255 3.139906 34 H 3.481438 5.398629 1.973873 8.148976 4.725534 35 H 5.067382 5.871784 3.315079 10.915544 6.010574 36 H 7.338171 8.952330 3.340273 7.704744 8.571250 37 H 7.595409 9.492367 4.074237 5.620218 8.828873 38 H 8.815880 10.882559 5.825162 3.481573 9.991840 39 H 7.093841 9.352372 4.862513 3.484586 8.224149 40 H 5.512671 7.697418 2.492319 5.633411 6.774104 41 H 3.963679 4.904574 4.925238 10.761225 4.543043 42 H 6.484389 5.760062 8.249712 14.926855 6.360913 43 H 6.056598 5.208458 7.413735 14.636007 6.081528 44 H 3.281908 3.901868 3.765145 10.638900 4.106364 45 H 2.611282 4.194432 2.693135 8.934823 3.809258 46 H 5.622760 7.068553 2.925776 9.532119 6.708469 47 H 6.654634 7.842649 3.442541 10.482786 7.720398 48 H 5.887584 6.796162 4.133631 11.228654 6.766938 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435229 1.547756 0.000000 14 C 4.696508 2.529292 1.560514 0.000000 15 C 5.864817 3.896771 2.549709 1.529042 0.000000 16 C 5.366495 2.891815 2.504383 1.499502 2.477732 17 C 7.056012 4.643709 4.773375 3.903999 4.683962 18 C 6.702854 4.263114 4.240450 3.656934 4.326838 19 C 10.731186 8.839365 8.886187 8.882814 9.191887 20 C 7.543409 5.242851 5.252545 4.913258 5.438647 21 C 8.524907 6.305162 6.508566 6.130830 6.726951 22 C 9.479879 7.377974 7.568571 7.321293 7.830542 23 C 9.563742 7.550808 7.589134 7.509235 7.869044 24 C 8.702560 6.693044 6.547938 6.559331 6.806952 25 C 7.656974 5.492877 5.293742 5.201143 5.506747 26 C 3.283818 2.527464 1.516873 2.516005 3.004835 27 C 4.009305 3.634209 2.525313 3.555682 3.569898 28 C 4.590901 4.769953 3.793248 4.696681 4.574074 29 C 4.608473 5.105638 4.333819 5.071956 5.082029 30 C 3.983000 4.384624 3.832077 4.405812 4.702776 31 C 3.268673 3.082945 2.547133 3.132968 3.707939 32 H 3.122121 4.452052 5.122302 6.637705 7.567156 33 H 1.077275 2.825299 3.694038 4.707763 5.892498 34 H 4.689440 2.631056 1.919770 2.487333 3.018373 35 H 4.638923 2.755008 2.157772 1.089769 2.154320 36 H 7.922061 5.584446 5.823301 4.937123 5.689524 37 H 8.696059 6.479465 6.811910 6.305563 7.012097 38 H 10.303432 8.248522 8.534327 8.253692 8.807539 39 H 9.009785 7.140937 6.878963 7.027139 7.141768 40 H 7.118856 4.990547 4.561803 4.567485 4.732999 41 H 4.512712 3.891167 2.721137 3.781798 3.657687 42 H 5.431846 6.152622 5.413149 6.115404 6.038538 43 H 4.442794 5.043034 4.676268 5.094054 5.453804 44 H 2.643471 1.086488 2.182344 2.664892 4.135225 45 H 3.274636 1.087427 2.157132 2.844445 4.210674 46 H 6.176892 4.172755 2.770284 2.157229 1.088271 47 H 6.753300 4.687073 3.498906 2.164191 1.088442 48 H 5.815874 4.236138 2.804639 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716350 6.598760 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218962 0.000000 21 C 4.713880 3.016269 2.496440 3.708750 1.398663 22 C 5.964399 4.393263 3.764004 2.446842 2.417047 23 C 6.305817 5.195845 4.257712 1.427313 2.791650 24 C 5.520818 4.937511 3.753229 2.447125 2.417365 25 C 4.140156 3.760330 2.478831 3.709944 1.398044 26 C 3.835224 6.192186 5.724851 10.265299 6.738285 27 C 4.829360 7.190194 6.534535 10.544209 7.368985 28 C 6.072510 8.468558 7.878809 11.887770 8.745098 29 C 6.522273 8.910671 8.509500 12.907521 9.521495 30 C 5.827667 8.132330 7.910468 12.688696 9.048798 31 C 4.498514 6.779359 6.559883 11.431741 7.715901 32 H 7.053412 8.487793 7.718752 10.087090 8.021600 33 H 5.477100 7.190425 7.022148 11.446227 8.014777 34 H 2.480540 4.225090 3.214540 7.094106 3.811784 35 H 2.117328 4.258737 4.326283 9.775145 5.691035 36 H 3.479096 1.076086 2.206897 6.598305 2.933661 37 H 4.824646 2.720412 2.721642 4.571084 2.155369 38 H 6.851590 5.052082 4.635124 2.666546 3.396761 39 H 6.157452 5.875084 4.619353 2.667641 3.397032 40 H 3.755255 4.030523 2.676090 4.581443 2.143879 41 H 4.850324 7.106870 6.274626 9.812435 6.928033 42 H 7.579571 9.970441 9.581581 13.930215 10.590072 43 H 6.472314 8.680217 8.600140 13.560200 9.809278 44 H 3.046110 4.663339 4.600744 9.540004 5.745665 45 H 2.628563 3.926590 3.452485 7.857481 4.313145 46 H 2.745290 4.784973 4.142576 8.473506 5.016000 47 H 2.699475 4.527562 4.395821 9.379180 5.559882 48 H 3.427650 5.714239 5.375799 10.151114 6.475817 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015819 9.055587 9.005372 7.893700 6.682506 27 C 8.709621 9.623417 9.377870 8.150408 7.057274 28 C 10.086541 11.005036 10.741842 9.496076 8.423452 29 C 10.820797 11.836185 11.701150 10.515103 9.365094 30 C 10.277847 11.387049 11.412440 10.324444 9.092517 31 C 8.921395 10.049845 10.130373 9.091885 7.832106 32 H 8.938000 9.501572 9.225471 8.337967 7.698487 33 H 8.978877 10.029947 10.219573 9.387524 8.259714 34 H 5.154766 6.032412 5.850369 4.711617 3.528615 35 H 6.801302 8.063401 8.378333 7.512411 6.140478 36 H 2.911347 4.235946 5.266802 5.286878 4.292108 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291172 9.093135 8.715159 7.431259 6.435690 42 H 11.895508 12.902279 12.741558 11.536098 10.405663 43 H 10.987078 12.146552 12.256968 11.219083 9.957283 44 H 6.705015 7.876300 8.210119 7.452424 6.204536 45 H 5.303678 6.351546 6.569793 5.802819 4.636859 46 H 6.366079 7.340912 7.213096 6.059786 4.840110 47 H 6.751251 7.895248 8.042055 7.079128 5.778692 48 H 7.782342 8.869550 8.853147 7.735828 6.466246 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153564 5.153328 5.736361 6.288734 6.283394 33 H 3.376159 4.281097 4.708175 4.423023 3.540841 34 H 3.182158 3.591077 4.972833 5.854700 5.615278 35 H 2.708244 3.937499 4.875661 4.947520 4.036202 36 H 7.235158 8.258819 9.530374 9.937276 9.110467 37 H 8.322750 9.153640 10.512728 11.131970 10.466600 38 H 10.034763 10.649442 12.031904 12.830846 12.333494 39 H 8.112828 8.187439 9.485097 10.598492 10.547803 40 H 5.856753 6.111281 7.459376 8.456321 8.280022 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895255 4.193139 5.171523 5.232054 4.259331 45 H 3.444133 4.433408 5.669324 6.125047 5.452249 46 H 3.359969 3.613399 4.718596 5.486205 5.324570 47 H 3.996692 4.612981 5.524552 5.913833 5.448503 48 H 2.664246 3.040046 3.796805 4.215791 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739250 0.000000 33 H 2.919756 4.151888 0.000000 34 H 4.416842 5.368459 5.232401 0.000000 35 H 2.801574 7.009714 4.402317 3.495436 0.000000 36 H 7.760861 9.333794 8.027170 5.261071 5.198828 37 H 9.092222 9.379366 9.047719 5.700452 6.826223 38 H 10.981849 10.316809 10.832750 7.061337 8.935772 39 H 9.387687 8.350609 9.762250 4.972669 8.039951 40 H 7.076358 7.173887 7.733800 2.705649 5.586088 41 H 3.358089 5.071188 4.978528 3.152765 4.414231 42 H 3.376666 6.974756 5.196529 6.903838 5.945100 43 H 2.129151 6.964004 3.773994 6.532880 4.527393 44 H 2.968438 5.152020 2.547940 3.531951 2.452942 45 H 4.131427 4.675677 3.710362 2.390085 3.254249 46 H 4.352833 7.437210 6.381804 2.560829 3.053911 47 H 4.501093 8.582612 6.690315 3.847666 2.510261 48 H 3.199827 7.603783 5.766051 3.659080 2.478339 36 37 38 39 40 36 H 0.000000 37 H 2.267800 0.000000 38 H 4.688533 2.450507 0.000000 39 H 6.301470 4.942900 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180119 8.846304 10.142919 7.364169 5.437892 42 H 10.992438 12.210091 13.901685 11.580873 9.477871 43 H 9.605437 11.090982 13.059179 11.496357 9.191080 44 H 5.524056 6.711352 8.681689 7.993178 5.787395 45 H 4.823982 5.490405 7.199776 6.328589 4.282977 46 H 5.802498 6.807003 8.362229 6.283757 3.965463 47 H 5.430587 6.941663 8.820972 7.491586 5.123195 48 H 6.718732 8.074661 9.859120 7.989041 5.622433 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652455 6.241528 4.711623 0.000000 45 H 4.477027 7.181943 6.118738 1.767684 0.000000 46 H 3.374904 6.438156 6.187997 4.650577 4.327988 47 H 4.723713 6.817588 6.074907 4.769194 4.904299 48 H 3.318246 5.105210 4.706135 4.427613 4.774966 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703855 0.0657107 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3192622184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2794195019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000035 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2688 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 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 -0.000000062 0.000003782 0.000001120 2 9 0.000002248 0.000003324 0.000001369 3 9 -0.000001161 -0.000001197 -0.000000835 4 8 -0.000000958 -0.000001072 -0.000000637 5 7 0.000003654 -0.000000509 0.000000080 6 7 0.000003106 -0.000002735 -0.000000369 7 7 0.000005524 -0.000001809 0.000000253 8 7 -0.000001290 0.000001143 0.000000314 9 7 -0.000003419 -0.000005762 -0.000002505 10 6 0.000004239 -0.000003380 -0.000000003 11 6 0.000004485 -0.000000473 0.000001274 12 6 0.000001869 -0.000000094 0.000000760 13 6 0.000000671 0.000000725 0.000000237 14 6 -0.000000963 0.000001987 0.000000593 15 6 -0.000002467 0.000002809 0.000000376 16 6 0.000000012 0.000002129 0.000000421 17 6 -0.000000485 0.000002466 0.000000737 18 6 -0.000000910 0.000000835 0.000000015 19 6 -0.000002048 -0.000005010 -0.000002033 20 6 -0.000001320 -0.000000620 -0.000000443 21 6 -0.000001022 -0.000000487 -0.000000536 22 6 -0.000001275 -0.000001956 -0.000001009 23 6 -0.000002741 -0.000003107 -0.000001483 24 6 -0.000002626 -0.000003361 -0.000001482 25 6 -0.000002564 -0.000001794 -0.000000984 26 6 0.000000225 0.000000919 0.000000467 27 6 -0.000000465 -0.000000227 -0.000000283 28 6 -0.000000852 0.000000023 0.000000438 29 6 0.000000464 0.000001362 0.000000287 30 6 0.000001434 0.000002331 0.000000926 31 6 0.000001192 0.000002132 0.000001234 32 1 0.000004636 -0.000004490 -0.000000565 33 1 0.000004865 0.000000595 0.000001191 34 1 -0.000000944 -0.000000633 -0.000000496 35 1 0.000000042 0.000003628 0.000001125 36 1 -0.000000226 0.000003022 0.000000917 37 1 -0.000000327 0.000000588 0.000000112 38 1 -0.000001076 -0.000001897 -0.000000814 39 1 -0.000003410 -0.000004397 -0.000002075 40 1 -0.000002596 -0.000001913 -0.000001154 41 1 -0.000001267 -0.000001278 -0.000000726 42 1 0.000000381 0.000001410 0.000000580 43 1 0.000002095 0.000003425 0.000001526 44 1 0.000002833 0.000001770 0.000000968 45 1 0.000002059 0.000000040 0.000000538 46 1 -0.000003381 0.000001393 -0.000000252 47 1 -0.000003417 0.000003602 0.000000504 48 1 -0.000002762 0.000002758 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005762 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000108 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.86D-10 DEPred=-1.32D-10 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.05D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00268 0.00341 0.00512 0.00715 Eigenvalues --- 0.00955 0.01122 0.01367 0.01683 0.01760 Eigenvalues --- 0.01844 0.01879 0.01935 0.02111 0.02122 Eigenvalues --- 0.02183 0.02191 0.02226 0.02230 0.02242 Eigenvalues --- 0.02249 0.02256 0.02262 0.02265 0.02282 Eigenvalues --- 0.02297 0.02310 0.02313 0.02320 0.02471 Eigenvalues --- 0.02521 0.02577 0.02676 0.03802 0.04546 Eigenvalues --- 0.04961 0.05007 0.05351 0.05460 0.05596 Eigenvalues --- 0.05702 0.05817 0.06011 0.06393 0.06842 Eigenvalues --- 0.07428 0.08114 0.08378 0.09602 0.12809 Eigenvalues --- 0.15201 0.15689 0.15782 0.15905 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16022 0.16030 0.16112 0.16435 0.17068 Eigenvalues --- 0.19078 0.19664 0.20866 0.22030 0.22296 Eigenvalues --- 0.22865 0.23130 0.23166 0.23846 0.23926 Eigenvalues --- 0.24149 0.24351 0.24600 0.24993 0.25003 Eigenvalues --- 0.25041 0.25395 0.25722 0.25928 0.26463 Eigenvalues --- 0.29312 0.29874 0.30650 0.31029 0.31626 Eigenvalues --- 0.33324 0.34195 0.34672 0.34932 0.35026 Eigenvalues --- 0.35048 0.35135 0.35340 0.35841 0.35945 Eigenvalues --- 0.35962 0.35996 0.36020 0.36031 0.36156 Eigenvalues --- 0.36399 0.36425 0.36510 0.36825 0.38043 Eigenvalues --- 0.39078 0.40324 0.41331 0.42189 0.42901 Eigenvalues --- 0.43265 0.43769 0.46111 0.46199 0.46611 Eigenvalues --- 0.46985 0.47272 0.47627 0.47870 0.48253 Eigenvalues --- 0.48845 0.49411 0.50041 0.52394 0.52822 Eigenvalues --- 0.53336 0.53562 0.54678 0.56029 0.60258 Eigenvalues --- 0.64365 0.67069 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.52966978D-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= 2.09370644D-03 Quartic linear search produced a step of 0.01526. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 -0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78505 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 0.00000 -0.00000 0.00000 0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A17 1.88438 0.00000 -0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 -0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 -0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 -0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 -0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 -0.00000 -0.00000 2.14950 A41 2.14806 0.00000 0.00000 0.00000 0.00000 2.14806 A42 1.92934 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 -0.00000 0.00000 0.00000 2.24756 A45 1.98941 -0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20836 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 -0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08163 -0.00000 -0.00000 0.00000 0.00000 2.08163 A65 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 -0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 -0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 -0.00000 0.00000 0.00000 2.07445 A74 2.13967 0.00000 0.00000 0.00000 0.00000 2.13967 A75 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 0.00000 -0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12215 A80 2.08337 -0.00000 -0.00000 0.00000 0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 -0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 0.00000 -0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13346 -0.00000 0.00000 -0.00001 -0.00001 3.13345 D3 0.00541 0.00000 -0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 0.00000 -0.00000 -0.00000 -0.00000 -3.11931 D5 1.22901 -0.00000 -0.00000 -0.00001 -0.00001 1.22900 D6 -0.86695 -0.00000 -0.00000 -0.00001 -0.00001 -0.86696 D7 -2.94911 -0.00000 -0.00000 -0.00001 -0.00001 -2.94912 D8 0.00639 0.00000 -0.00000 -0.00000 -0.00000 0.00639 D9 3.07642 0.00000 -0.00000 0.00000 0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00825 D11 -3.13801 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 -0.00000 -0.00000 -0.00001 -0.00001 0.08102 D14 -1.35976 0.00000 0.00000 0.00001 0.00001 -1.35975 D15 2.78512 0.00000 0.00000 0.00001 0.00001 2.78513 D16 0.73739 0.00000 0.00000 0.00001 0.00001 0.73740 D17 1.69603 0.00000 0.00000 0.00002 0.00002 1.69604 D18 -0.44228 0.00000 0.00000 0.00002 0.00002 -0.44226 D19 -2.49001 0.00000 0.00000 0.00002 0.00002 -2.48999 D20 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 -0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 0.00001 0.00001 3.13515 D26 -0.00596 0.00000 -0.00000 0.00000 0.00000 -0.00596 D27 -3.13912 0.00000 -0.00000 0.00001 0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D29 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D30 1.24340 0.00000 -0.00000 0.00001 0.00001 1.24340 D31 -2.92757 -0.00000 -0.00000 0.00000 0.00000 -2.92757 D32 -0.81693 0.00000 -0.00000 0.00000 0.00000 -0.81693 D33 -2.93080 0.00000 -0.00000 0.00000 0.00000 -2.93079 D34 -0.81858 -0.00000 -0.00000 0.00000 0.00000 -0.81858 D35 1.29205 0.00000 -0.00000 0.00000 0.00000 1.29206 D36 -0.84714 0.00000 -0.00000 0.00000 0.00000 -0.84714 D37 1.26507 -0.00000 -0.00000 0.00000 0.00000 1.26508 D38 -2.90748 0.00000 -0.00000 0.00000 0.00000 -2.90747 D39 -0.97681 0.00000 0.00000 -0.00000 -0.00000 -0.97682 D40 1.14822 0.00000 0.00000 -0.00000 -0.00000 1.14821 D41 -3.07207 0.00000 0.00000 -0.00000 -0.00000 -3.07208 D42 -3.08103 0.00000 0.00000 -0.00001 -0.00001 -3.08104 D43 -0.95600 0.00000 0.00000 -0.00000 -0.00000 -0.95601 D44 1.10689 0.00000 0.00000 -0.00000 -0.00000 1.10689 D45 1.07621 -0.00000 0.00000 -0.00000 -0.00000 1.07620 D46 -3.08195 -0.00000 0.00000 -0.00000 -0.00000 -3.08195 D47 -1.01905 -0.00000 0.00000 -0.00000 -0.00000 -1.01906 D48 0.08199 -0.00000 -0.00000 -0.00000 -0.00000 0.08199 D49 -3.06561 -0.00000 0.00000 -0.00000 -0.00000 -3.06562 D50 2.17136 0.00000 -0.00000 0.00000 0.00000 2.17136 D51 -0.97625 0.00000 0.00000 0.00000 0.00000 -0.97624 D52 -2.00896 0.00000 -0.00000 0.00000 0.00000 -2.00896 D53 1.12662 0.00000 0.00000 0.00000 0.00000 1.12662 D54 1.01924 -0.00000 0.00000 -0.00001 -0.00001 1.01923 D55 3.11390 -0.00000 0.00000 -0.00001 -0.00001 3.11388 D56 -1.07328 -0.00000 0.00000 -0.00001 -0.00001 -1.07329 D57 -1.10626 -0.00000 0.00000 -0.00002 -0.00002 -1.10628 D58 0.98839 -0.00000 0.00000 -0.00002 -0.00002 0.98838 D59 3.08440 -0.00000 0.00000 -0.00002 -0.00002 3.08439 D60 3.09503 -0.00000 0.00000 -0.00002 -0.00001 3.09502 D61 -1.09350 -0.00000 0.00000 -0.00002 -0.00001 -1.09351 D62 1.00251 -0.00000 0.00000 -0.00002 -0.00002 1.00250 D63 2.29838 0.00000 -0.00000 0.00004 0.00004 2.29842 D64 -0.85242 0.00000 0.00000 0.00002 0.00002 -0.85240 D65 -1.84488 0.00000 -0.00000 0.00004 0.00004 -1.84484 D66 1.28750 0.00000 0.00000 0.00003 0.00003 1.28753 D67 0.24632 0.00000 0.00000 0.00004 0.00004 0.24636 D68 -2.90448 0.00000 0.00000 0.00003 0.00003 -2.90446 D69 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D70 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D71 3.11303 0.00000 0.00000 0.00000 0.00000 3.11303 D72 -0.01970 0.00000 -0.00000 0.00000 0.00000 -0.01970 D73 2.94165 0.00000 0.00000 0.00001 0.00001 2.94166 D74 -0.19921 0.00000 0.00000 0.00001 0.00001 -0.19920 D75 -0.20925 0.00000 0.00000 0.00001 0.00001 -0.20924 D76 2.93308 0.00000 0.00000 0.00001 0.00001 2.93309 D77 3.13640 -0.00000 -0.00000 -0.00000 -0.00000 3.13640 D78 -0.01976 -0.00000 -0.00000 -0.00000 -0.00000 -0.01976 D79 -0.00592 -0.00000 0.00000 -0.00000 -0.00000 -0.00592 D80 3.12111 -0.00000 -0.00000 0.00000 0.00000 3.12111 D81 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D82 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D83 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D84 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 -0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 -0.00000 0.00000 0.00000 3.13878 D87 -3.12248 0.00000 -0.00000 -0.00000 -0.00000 -3.12248 D88 0.01157 0.00000 -0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 -0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 -0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 -0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 -0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11814 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00173 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.966713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901544 8.100739 6.703136 2 9 0 -1.707158 11.025966 3.033170 3 9 0 2.316920 9.183264 -0.078955 4 8 0 1.179274 8.317577 4.484338 5 7 0 1.080552 11.284245 4.983515 6 7 0 2.361928 11.070347 5.345201 7 7 0 2.167757 13.017919 4.215775 8 7 0 -0.478474 7.325598 6.511441 9 7 0 3.572276 4.011858 12.032553 10 6 0 2.969787 12.137046 4.863649 11 6 0 0.986147 12.441976 4.309014 12 6 0 0.046416 10.312796 5.238642 13 6 0 0.063904 9.133651 4.236214 14 6 0 -1.255959 8.316078 4.393506 15 6 0 -1.256739 7.085932 3.485371 16 6 0 -1.425131 7.892706 5.822017 17 6 0 -2.169891 7.374505 8.070376 18 6 0 -0.876110 7.028303 7.795054 19 6 0 2.818149 4.523482 11.316104 20 6 0 0.069873 6.386680 8.713198 21 6 0 -0.204431 6.282067 10.080703 22 6 0 0.690316 5.670410 10.936736 23 6 0 1.888758 5.153156 10.434646 24 6 0 2.176248 5.255869 9.071110 25 6 0 1.271752 5.867240 8.223102 26 6 0 0.189269 9.631606 2.808899 27 6 0 1.219474 9.178811 1.991259 28 6 0 1.313098 9.636208 0.689994 29 6 0 0.414737 10.538036 0.151290 30 6 0 -0.614926 11.000236 0.959042 31 6 0 -0.705596 10.540994 2.257544 32 1 0 4.028896 12.287490 4.991253 33 1 0 0.050775 12.814620 3.925950 34 1 0 1.005181 7.864218 5.326190 35 1 0 -2.084651 8.969936 4.122698 36 1 0 -2.727056 7.230796 8.979703 37 1 0 -1.118439 6.693160 10.485089 38 1 0 0.472220 5.595950 11.992046 39 1 0 3.102171 4.855611 8.684502 40 1 0 1.487676 5.941750 7.167854 41 1 0 1.940039 8.476327 2.378088 42 1 0 0.523889 10.870621 -0.870010 43 1 0 -1.342578 11.711090 0.596696 44 1 0 -0.908197 10.830513 5.204875 45 1 0 0.196249 9.918767 6.241033 46 1 0 -0.403597 6.452345 3.719997 47 1 0 -2.170049 6.510784 3.625993 48 1 0 -1.192565 7.383734 2.440355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842743 0.000000 3 F 8.625600 5.410552 0.000000 4 O 4.650071 4.215774 4.781976 0.000000 5 N 5.380418 3.412020 5.618837 3.009991 0.000000 6 N 6.194086 4.680268 5.743220 3.117290 1.348515 7 N 7.487552 4.514575 5.759474 4.810659 2.185650 8 N 2.551247 5.225013 7.395841 2.800231 4.520620 9 N 9.329093 12.572153 13.229058 9.013391 10.430016 10 C 7.358533 5.143828 5.794860 4.235346 2.076258 11 C 6.300183 3.299508 5.625338 4.132639 1.343207 12 C 3.965905 2.906499 5.891338 2.415210 1.441611 13 C 3.993305 2.857417 4.868185 1.404134 2.493409 14 C 2.844066 3.065549 5.789679 2.436927 3.823272 15 C 3.753562 3.991395 5.465735 2.906724 5.033210 16 C 1.731890 4.204108 7.105628 2.958518 4.299311 17 C 1.712331 6.238648 9.477060 4.996594 5.948122 18 C 2.538659 6.272758 8.765804 4.104592 5.463179 19 C 8.172584 11.461575 12.321208 7.984616 9.424906 20 C 3.975885 7.546094 9.495896 4.779371 6.238441 21 C 4.689343 8.627310 10.862449 6.113693 7.256328 22 C 6.060638 9.843588 11.676105 6.991424 8.191964 23 C 6.749771 10.109519 11.267693 6.776658 8.243682 24 C 6.283674 9.210407 9.958309 5.604150 7.365481 25 C 4.971440 7.900744 9.000696 4.471136 6.314699 26 C 5.202091 2.364523 3.614915 2.348165 2.873074 27 C 6.351914 3.614240 2.343116 2.637950 3.661386 28 C 7.501916 4.067413 1.343167 4.019172 4.604827 29 C 7.737236 3.611889 2.346640 4.928515 4.934626 30 C 6.828640 2.344278 3.602020 4.779490 4.376265 31 C 5.526330 1.356437 4.054412 3.668097 3.342704 32 H 8.275895 6.190949 6.186606 4.912995 3.114369 33 H 6.216882 2.662079 5.861862 4.669978 2.126248 34 H 4.149026 4.755142 5.716304 0.971884 3.437978 35 H 2.842794 2.357293 6.088778 3.348068 4.014417 36 H 2.443359 7.127746 10.550502 6.053826 6.848200 37 H 4.411792 8.640075 11.384258 6.627762 7.495395 38 H 6.754911 10.700291 12.727168 8.017036 9.046894 39 H 7.106424 9.650931 9.805272 5.772704 7.688406 40 H 4.913496 7.290530 7.981935 3.597349 5.786133 41 H 6.502924 4.497981 2.584349 2.245051 3.925732 42 H 8.761185 4.498501 2.586098 5.967965 5.894464 43 H 7.263168 2.557091 4.498704 5.743643 5.029705 44 H 3.697280 2.322250 6.405753 3.345378 2.051827 45 H 3.621475 3.890917 6.706747 2.572183 2.056180 46 H 4.225643 4.805103 5.412131 2.562965 5.210224 47 H 3.540035 4.577398 6.403255 3.901182 5.932555 48 H 4.648226 3.725867 4.679927 3.267346 5.181574 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683946 0.000000 9 N 9.798362 12.007657 7.607373 0.000000 10 C 1.318799 1.356072 6.144571 10.852412 0.000000 11 C 2.201777 1.317803 5.759612 11.722116 2.082169 12 C 2.438614 3.586647 3.289206 9.914168 3.466210 13 C 3.203367 4.417483 2.956330 9.966159 4.225898 14 C 4.645517 5.818997 2.463977 10.009655 5.716446 15 C 5.694671 6.888333 3.133725 10.287062 6.728813 16 C 4.966546 6.461940 1.301183 8.865992 6.184513 17 C 6.451605 8.094520 2.300774 7.744593 7.705918 18 C 5.729293 7.612612 1.376286 6.844229 7.034438 19 C 8.872501 11.090228 6.465629 1.159209 9.981159 20 C 6.207548 8.282587 2.455602 5.378171 7.503015 21 C 7.206858 9.241015 3.728765 4.819449 8.460147 22 C 7.951030 10.066779 4.867130 3.501043 9.159462 23 C 7.819175 10.030289 5.070980 2.586522 8.998853 24 C 6.908331 9.155532 4.228857 3.502370 8.104507 25 C 6.045091 8.245830 2.849541 4.821490 7.312982 26 C 3.636379 4.166633 4.412751 11.318219 4.269720 27 C 4.016470 4.537231 5.171989 11.535192 4.479439 28 C 4.982746 4.959592 6.514437 12.860437 5.139865 29 C 5.572398 5.073750 7.181163 13.918529 5.593875 30 C 5.301412 4.735048 6.659634 13.747463 5.421113 31 C 4.384466 4.269190 5.337228 12.509221 4.779917 32 H 2.094159 2.144466 6.873699 10.875408 1.077325 33 H 3.224621 2.146378 6.090503 12.474237 3.139907 34 H 3.481434 5.398633 1.973870 8.148985 4.725535 35 H 5.067376 5.871780 3.315079 10.915547 6.010568 36 H 7.338223 8.952373 3.340273 7.704741 8.571301 37 H 7.595471 9.492416 4.074238 5.620216 8.828934 38 H 8.815928 10.882595 5.825164 3.481570 9.991888 39 H 7.093789 9.352322 4.862514 3.484590 8.224095 40 H 5.512612 7.697366 2.492320 5.633412 6.774046 41 H 3.963671 4.904590 4.925240 10.761244 4.543045 42 H 6.484375 5.760069 8.249711 14.926869 6.360903 43 H 6.056584 5.208453 7.413732 14.636010 6.081514 44 H 3.281909 3.901866 3.765130 10.638885 4.106364 45 H 2.611287 4.194432 2.693120 8.934810 3.809260 46 H 5.622754 7.068551 2.925805 9.532163 6.708464 47 H 6.654630 7.842653 3.442551 10.482804 7.720397 48 H 5.887586 6.796169 4.133648 11.228692 6.766942 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435237 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864822 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891818 2.504384 1.499502 2.477732 17 C 7.056038 4.643736 4.773387 3.903998 4.683950 18 C 6.702860 4.263120 4.240455 3.656936 4.326843 19 C 10.731174 8.839356 8.886190 8.882821 9.191912 20 C 7.543408 5.242849 5.252548 4.913262 5.438660 21 C 8.524925 6.305176 6.508577 6.130833 6.726957 22 C 9.479890 7.377983 7.568581 7.321298 7.830553 23 C 9.563733 7.550800 7.589137 7.509241 7.869066 24 C 8.702530 6.693019 6.547932 6.559337 6.806983 25 C 7.656945 5.492851 5.293733 5.201148 5.506775 26 C 3.283830 2.527464 1.516873 2.516004 3.004831 27 C 4.009323 3.634210 2.525313 3.555681 3.569894 28 C 4.590919 4.769953 3.793248 4.696679 4.574068 29 C 4.608489 5.105638 4.333819 5.071954 5.082022 30 C 3.983009 4.384624 3.832077 4.405811 4.702769 31 C 3.268678 3.082944 2.547132 3.132968 3.707934 32 H 3.122121 4.452053 5.122300 6.637704 7.567155 33 H 1.077275 2.825297 3.694045 4.707764 5.892501 34 H 4.689443 2.631051 1.919768 2.487334 3.018382 35 H 4.638920 2.755004 2.157770 1.089769 2.154320 36 H 7.922096 5.584478 5.823314 4.937121 5.689508 37 H 8.696095 6.479495 6.811928 6.305566 7.012093 38 H 10.303455 8.248540 8.534341 8.253697 8.807546 39 H 9.009738 7.140900 6.878950 7.027145 7.141806 40 H 7.118808 4.990504 4.561783 4.567491 4.733038 41 H 4.512732 3.891168 2.721138 3.781797 3.657685 42 H 5.431862 6.152623 5.413148 6.115402 6.038530 43 H 4.442799 5.043034 4.676268 5.094053 5.453797 44 H 2.643467 1.086488 2.182344 2.664890 4.135222 45 H 3.274633 1.087427 2.157133 2.844446 4.210677 46 H 6.176893 4.172754 2.770277 2.157229 1.088271 47 H 6.753305 4.687072 3.498906 2.164191 1.088442 48 H 5.815882 4.236140 2.804644 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713881 3.016267 2.496439 3.708750 1.398663 22 C 5.964400 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427313 2.791651 24 C 5.520820 4.937511 3.753230 2.447126 2.417365 25 C 4.140157 3.760330 2.478831 3.709945 1.398044 26 C 3.835224 6.192195 5.724855 10.265305 6.738289 27 C 4.829359 7.190200 6.534539 10.544220 7.368991 28 C 6.072509 8.468562 7.878812 11.887782 8.745104 29 C 6.522272 8.910676 8.509503 12.907530 9.521499 30 C 5.827667 8.132338 7.910470 12.688700 9.048800 31 C 4.498515 6.779368 6.559886 11.431743 7.715902 32 H 7.053419 8.487837 7.718772 10.087095 8.021615 33 H 5.477098 7.190442 7.022147 11.446209 8.014768 34 H 2.480539 4.225098 3.214545 7.094113 3.811789 35 H 2.117328 4.258735 4.326282 9.775147 5.691034 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824646 2.720408 2.721641 4.571085 2.155369 38 H 6.851590 5.052079 4.635124 2.666546 3.396761 39 H 6.157453 5.875084 4.619353 2.667641 3.397032 40 H 3.755257 4.030524 2.676091 4.581443 2.143878 41 H 4.850323 7.106875 6.274631 9.812451 6.928041 42 H 7.579570 9.970445 9.581583 13.930225 10.590076 43 H 6.472314 8.680225 8.600142 13.560202 9.809279 44 H 3.046111 4.663363 4.600746 9.539990 5.745659 45 H 2.628568 3.926624 3.452494 7.857468 4.313143 46 H 2.745298 4.784973 4.142594 8.473547 5.016028 47 H 2.699469 4.527533 4.395813 9.379195 5.559883 48 H 3.427649 5.714226 5.375805 10.151147 6.475833 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055598 9.005376 7.893697 6.682501 27 C 8.709634 9.623432 9.377880 8.150410 7.057273 28 C 10.086554 11.005050 10.741853 9.496079 8.423452 29 C 10.820808 11.836197 11.701158 10.515104 9.365092 30 C 10.277856 11.387058 11.412444 10.324440 9.092512 31 C 8.921404 10.049853 10.130375 9.091879 7.832099 32 H 8.938046 9.501612 9.225479 8.337940 7.698461 33 H 8.978883 10.029948 10.219556 9.387493 8.259684 34 H 5.154780 6.032425 5.850376 4.711615 3.528609 35 H 6.801300 8.063401 8.378334 7.512413 6.140479 36 H 2.911344 4.235944 5.266801 5.286879 4.292109 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291188 9.093153 8.715172 7.431265 6.435692 42 H 11.895519 12.902292 12.741567 11.536100 10.405662 43 H 10.987086 12.146559 12.256970 11.219078 9.957278 44 H 6.705024 7.876302 8.210107 7.452398 6.204511 45 H 5.303696 6.351555 6.569781 5.802788 4.636828 46 H 6.366101 7.340939 7.213134 6.059833 4.840155 47 H 6.751240 7.895244 8.042067 7.079154 5.778716 48 H 7.782351 8.869566 8.853176 7.735867 6.466280 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153555 5.153319 5.736348 6.288718 6.283378 33 H 3.376175 4.281120 4.708203 4.423049 3.540861 34 H 3.182157 3.591078 4.972834 5.854700 5.615278 35 H 2.708244 3.937499 4.875661 4.947520 4.036202 36 H 7.235168 8.258826 9.530379 9.937282 9.110476 37 H 8.322767 9.153657 10.512744 11.131986 10.466614 38 H 10.034778 10.649461 12.031922 12.830862 12.333507 39 H 8.112819 8.187435 9.485096 10.598488 10.547794 40 H 5.856738 6.111271 7.459368 8.456312 8.280010 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862817 3.371418 2.159306 1.079854 44 H 2.895256 4.193141 5.171525 5.232057 4.259333 45 H 3.444134 4.433408 5.669324 6.125048 5.452249 46 H 3.359954 3.613380 4.718574 5.486184 5.324552 47 H 3.996693 4.612981 5.524552 5.913835 5.448506 48 H 2.664248 3.040053 3.796808 4.215787 3.950575 31 32 33 34 35 31 C 0.000000 32 H 5.739236 0.000000 33 H 2.919769 4.151889 0.000000 34 H 4.416840 5.368461 5.232402 0.000000 35 H 2.801574 7.009708 4.402311 3.495435 0.000000 36 H 7.760872 9.333851 8.027194 5.261081 5.198826 37 H 9.092237 9.379437 9.047742 5.700472 6.826221 38 H 10.981860 10.316869 10.832761 7.061354 8.935772 39 H 9.387676 8.350553 9.762205 4.972659 8.039953 40 H 7.076343 7.173828 7.733754 2.705626 5.586090 41 H 3.358089 5.071185 4.978551 3.152767 4.414231 42 H 3.376666 6.974739 5.196556 6.903839 5.945100 43 H 2.129151 6.963986 3.774009 6.532879 4.527393 44 H 2.968439 5.152020 2.547932 3.531945 2.452936 45 H 4.131426 4.675681 3.710355 2.390079 3.254248 46 H 4.352818 7.437205 6.381803 2.560839 3.053911 47 H 4.501097 8.582610 6.690320 3.847667 2.510266 48 H 3.199820 7.603786 5.766056 3.659098 2.478332 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467086 0.000000 41 H 8.180124 8.846323 10.142941 7.364169 5.437883 42 H 10.992443 12.210106 13.901702 11.580871 9.477864 43 H 9.605447 11.090995 13.059190 11.496347 9.191069 44 H 5.524086 6.711375 8.681699 7.993141 5.787357 45 H 4.824024 5.490442 7.199795 6.328543 4.282924 46 H 5.802495 6.807015 8.362252 6.283811 3.965519 47 H 5.430550 6.941638 8.820961 7.491623 5.123235 48 H 6.718714 8.074660 9.859132 7.989088 5.622478 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241530 4.711626 0.000000 45 H 4.477028 7.181943 6.118738 1.767684 0.000000 46 H 3.374886 6.438133 6.187980 4.650574 4.327992 47 H 4.723711 6.817589 6.074910 4.769192 4.904299 48 H 3.318259 5.105204 4.706123 4.427609 4.774971 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390414 0.0703855 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3185048586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2786621616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000010 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1269 224. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000097 0.000003976 0.000001291 2 9 0.000002165 0.000003288 0.000001444 3 9 -0.000001201 -0.000001174 -0.000000843 4 8 -0.000000545 -0.000001116 -0.000000513 5 7 0.000003003 -0.000000747 0.000000442 6 7 0.000003342 -0.000002682 -0.000000415 7 7 0.000005412 -0.000002019 0.000000704 8 7 -0.000001404 0.000000963 -0.000000045 9 7 -0.000003338 -0.000005752 -0.000002626 10 6 0.000004350 -0.000003027 -0.000000178 11 6 0.000004561 -0.000000952 0.000000586 12 6 0.000002178 0.000000106 0.000000745 13 6 0.000000153 0.000001182 0.000000210 14 6 -0.000000689 0.000002385 0.000000552 15 6 -0.000002797 0.000002680 0.000000381 16 6 -0.000000315 0.000001764 0.000000568 17 6 -0.000000558 0.000002429 0.000000604 18 6 -0.000000937 0.000001018 0.000000311 19 6 -0.000002155 -0.000005047 -0.000001739 20 6 -0.000001454 -0.000000492 -0.000000415 21 6 -0.000000981 -0.000000529 -0.000000335 22 6 -0.000001685 -0.000001745 -0.000000971 23 6 -0.000002533 -0.000003165 -0.000001519 24 6 -0.000002777 -0.000003264 -0.000001897 25 6 -0.000002221 -0.000002012 -0.000001085 26 6 0.000000491 0.000000863 0.000000345 27 6 -0.000000532 -0.000000309 -0.000000086 28 6 -0.000000943 0.000000151 0.000000240 29 6 0.000000651 0.000001245 0.000000316 30 6 0.000001325 0.000002376 0.000001120 31 6 0.000001294 0.000002147 0.000000958 32 1 0.000004632 -0.000004578 -0.000000550 33 1 0.000004944 0.000000923 0.000001260 34 1 -0.000000814 -0.000000770 -0.000000379 35 1 -0.000000005 0.000003458 0.000001174 36 1 -0.000000134 0.000003001 0.000000924 37 1 -0.000000240 0.000000568 0.000000141 38 1 -0.000001075 -0.000001869 -0.000000743 39 1 -0.000003311 -0.000004444 -0.000002103 40 1 -0.000002571 -0.000001944 -0.000001162 41 1 -0.000001348 -0.000001183 -0.000000684 42 1 0.000000429 0.000001407 0.000000544 43 1 0.000002048 0.000003449 0.000001535 44 1 0.000002919 0.000001678 0.000000961 45 1 0.000002071 0.000000022 0.000000459 46 1 -0.000003351 0.000001395 -0.000000239 47 1 -0.000003308 0.000003685 0.000000455 48 1 -0.000002651 0.000002663 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005752 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000086 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= -3.50D-11 DEPred=-2.97D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.07D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00200 0.00307 0.00342 0.00481 0.00665 Eigenvalues --- 0.00900 0.01113 0.01358 0.01685 0.01760 Eigenvalues --- 0.01842 0.01872 0.01930 0.02114 0.02123 Eigenvalues --- 0.02183 0.02191 0.02227 0.02230 0.02241 Eigenvalues --- 0.02249 0.02255 0.02262 0.02270 0.02282 Eigenvalues --- 0.02296 0.02311 0.02314 0.02321 0.02480 Eigenvalues --- 0.02528 0.02610 0.02692 0.03808 0.04539 Eigenvalues --- 0.04933 0.04991 0.05329 0.05485 0.05599 Eigenvalues --- 0.05702 0.05949 0.05988 0.06419 0.06846 Eigenvalues --- 0.07418 0.08121 0.08275 0.09590 0.12807 Eigenvalues --- 0.15294 0.15681 0.15871 0.15930 0.15993 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16102 0.16144 0.16453 0.17102 Eigenvalues --- 0.19089 0.19623 0.20602 0.22030 0.22294 Eigenvalues --- 0.22856 0.23137 0.23188 0.23850 0.23965 Eigenvalues --- 0.24137 0.24365 0.24598 0.24995 0.25012 Eigenvalues --- 0.25043 0.25411 0.25741 0.26021 0.26448 Eigenvalues --- 0.29365 0.29976 0.30624 0.31051 0.31814 Eigenvalues --- 0.33336 0.34167 0.34669 0.34935 0.35032 Eigenvalues --- 0.35053 0.35122 0.35338 0.35844 0.35948 Eigenvalues --- 0.35977 0.36000 0.36023 0.36037 0.36176 Eigenvalues --- 0.36401 0.36432 0.36511 0.36769 0.38091 Eigenvalues --- 0.39076 0.40258 0.41484 0.42198 0.42922 Eigenvalues --- 0.43387 0.43860 0.46109 0.46177 0.46716 Eigenvalues --- 0.47160 0.47352 0.47636 0.47883 0.48277 Eigenvalues --- 0.48855 0.49492 0.50041 0.52276 0.52838 Eigenvalues --- 0.53329 0.53571 0.54736 0.56230 0.60256 Eigenvalues --- 0.64629 0.67170 1.28984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.38645180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99962792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95855 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91623 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 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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 0.000031 0.000004 NO Predicted change in Energy=-1.942484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901538 8.100745 6.703133 2 9 0 -1.707163 11.025953 3.033168 3 9 0 2.316942 9.183290 -0.078945 4 8 0 1.179276 8.317571 4.484336 5 7 0 1.080540 11.284242 4.983518 6 7 0 2.361920 11.070347 5.345191 7 7 0 2.167729 13.017933 4.215792 8 7 0 -0.478474 7.325585 6.511434 9 7 0 3.572272 4.011854 12.032554 10 6 0 2.969770 12.137056 4.863648 11 6 0 0.986124 12.441981 4.309031 12 6 0 0.046410 10.312785 5.238643 13 6 0 0.063904 9.133643 4.236212 14 6 0 -1.255957 8.316067 4.393499 15 6 0 -1.256733 7.085922 3.485363 16 6 0 -1.425131 7.892695 5.822010 17 6 0 -2.169885 7.374514 8.070375 18 6 0 -0.876108 7.028302 7.795051 19 6 0 2.818147 4.523479 11.316104 20 6 0 0.069875 6.386680 8.713195 21 6 0 -0.204405 6.282119 10.080709 22 6 0 0.690342 5.670461 10.936743 23 6 0 1.888757 5.153153 10.434645 24 6 0 2.176222 5.255815 9.071099 25 6 0 1.271728 5.867187 8.223091 26 6 0 0.189272 9.631604 2.808900 27 6 0 1.219485 9.178819 1.991263 28 6 0 1.313112 9.636224 0.690000 29 6 0 0.414750 10.538049 0.151296 30 6 0 -0.614920 11.000239 0.959045 31 6 0 -0.705594 10.540990 2.257544 32 1 0 4.028879 12.287505 4.991246 33 1 0 0.050747 12.814622 3.925977 34 1 0 1.005185 7.864211 5.326188 35 1 0 -2.084649 8.969924 4.122690 36 1 0 -2.727048 7.230812 8.979705 37 1 0 -1.118391 6.693256 10.485101 38 1 0 0.472266 5.596042 11.992061 39 1 0 3.102124 4.855515 8.684484 40 1 0 1.487631 5.941659 7.167836 41 1 0 1.940052 8.476338 2.378092 42 1 0 0.523906 10.870641 -0.870001 43 1 0 -1.342575 11.711091 0.596700 44 1 0 -0.908205 10.830498 5.204876 45 1 0 0.196245 9.918756 6.241034 46 1 0 -0.403593 6.452335 3.719992 47 1 0 -2.170044 6.510774 3.625981 48 1 0 -1.192556 7.383726 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842729 0.000000 3 F 8.625603 5.410552 0.000000 4 O 4.650067 4.215774 4.781975 0.000000 5 N 5.380398 3.412018 5.618827 3.009995 0.000000 6 N 6.194073 4.680262 5.743192 3.117290 1.348515 7 N 7.487528 4.514573 5.759471 4.810671 2.185650 8 N 2.551247 5.225011 7.395845 2.800232 4.520622 9 N 9.329092 12.572150 13.229059 9.013391 10.430018 10 C 7.358517 5.143822 5.794837 4.235352 2.076258 11 C 6.300157 3.299508 5.625342 4.132650 1.343207 12 C 3.965887 2.906501 5.891333 2.415211 1.441611 13 C 3.993298 2.857417 4.868185 1.404134 2.493410 14 C 2.844066 3.065546 5.789684 2.436927 3.823272 15 C 3.753571 3.991392 5.465748 2.906724 5.033211 16 C 1.731889 4.204104 7.105633 2.958518 4.299308 17 C 1.712331 6.238636 9.477062 4.996591 5.948103 18 C 2.538658 6.272751 8.765806 4.104589 5.463169 19 C 8.172584 11.461572 12.321209 7.984616 9.424906 20 C 3.975885 7.546087 9.495898 4.779369 6.238434 21 C 4.689344 8.627287 10.862438 6.113676 7.256286 22 C 6.060638 9.843568 11.676094 6.991410 8.191928 23 C 6.749770 10.109514 11.267693 6.776657 8.243680 24 C 6.283673 9.210418 9.958322 5.604164 7.365513 25 C 4.971438 7.900757 9.000711 4.471154 6.314734 26 C 5.202086 2.364524 3.614915 2.348164 2.873071 27 C 6.351913 3.614240 2.343116 2.637950 3.661379 28 C 7.501916 4.067412 1.343168 4.019171 4.604818 29 C 7.737234 3.611889 2.346640 4.928514 4.934617 30 C 6.828634 2.344278 3.602019 4.779490 4.376257 31 C 5.526322 1.356437 4.054412 3.668096 3.342698 32 H 8.275881 6.190941 6.186575 4.913000 3.114369 33 H 6.216851 2.662084 5.861878 4.669991 2.126247 34 H 4.149026 4.755143 5.716304 0.971884 3.437981 35 H 2.842792 2.357289 6.088782 3.348068 4.014414 36 H 2.443360 7.127732 10.550504 6.053821 6.848178 37 H 4.411793 8.640036 11.384236 6.627733 7.495323 38 H 6.754913 10.700262 12.727150 8.017014 9.046839 39 H 7.106422 9.650955 9.805297 5.772731 7.688465 40 H 4.913493 7.290558 7.981965 3.597390 5.786205 41 H 6.502926 4.497981 2.584348 2.245050 3.925726 42 H 8.761184 4.498501 2.586098 5.967964 5.894454 43 H 7.263161 2.557091 4.498704 5.743642 5.029698 44 H 3.697256 2.322251 6.405749 3.345378 2.051827 45 H 3.621458 3.890919 6.706743 2.572184 2.056181 46 H 4.225651 4.805102 5.412148 2.562967 5.210228 47 H 3.540051 4.577394 6.403270 3.901184 5.932555 48 H 4.648234 3.725866 4.679940 3.267344 5.181574 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683950 0.000000 9 N 9.798372 12.007662 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852424 0.000000 11 C 2.201777 1.317803 5.759612 11.722116 2.082169 12 C 2.438614 3.586647 3.289205 9.914165 3.466210 13 C 3.203363 4.417488 2.956329 9.966158 4.225898 14 C 4.645515 5.818999 2.463977 10.009655 5.716446 15 C 5.694669 6.888339 3.133725 10.287062 6.728815 16 C 4.966547 6.461938 1.301183 8.865992 6.184513 17 C 6.451595 8.094497 2.300774 7.744592 7.705904 18 C 5.729290 7.612602 1.376286 6.844229 7.034434 19 C 8.872510 11.090231 6.465629 1.159209 9.981168 20 C 6.207549 8.282581 2.455602 5.378171 7.503014 21 C 7.206822 9.240966 3.728761 4.819449 8.460106 22 C 7.951000 10.066737 4.867127 3.501043 9.159428 23 C 7.819182 10.030290 5.070979 2.586523 8.998860 24 C 6.908377 9.155575 4.228859 3.502371 8.104557 25 C 6.045139 8.245873 2.849544 4.821491 7.313033 26 C 3.636365 4.166636 4.412751 11.318218 4.269712 27 C 4.016449 4.537233 5.171991 11.535192 4.479426 28 C 4.982720 4.959590 6.514440 12.860437 5.139845 29 C 5.572374 5.073744 7.181165 13.918529 5.593855 30 C 5.301393 4.735042 6.659634 13.747462 5.421096 31 C 4.384452 4.269188 5.337227 12.509219 4.779906 32 H 2.094159 2.144465 6.873707 10.875426 1.077325 33 H 3.224621 2.146378 6.090500 12.474231 3.139907 34 H 3.481436 5.398642 1.973872 8.148983 4.725540 35 H 5.067372 5.871777 3.315078 10.915546 6.010565 36 H 7.338210 8.952345 3.340273 7.704739 8.571282 37 H 7.595404 9.492331 4.074231 5.620217 8.828858 38 H 8.815877 10.882528 5.825160 3.481570 9.991829 39 H 7.093865 9.352399 4.862518 3.484590 8.224180 40 H 5.512700 7.697451 2.492326 5.633414 6.774139 41 H 3.963651 4.904595 4.925243 10.761245 4.543034 42 H 6.484349 5.760061 8.249713 14.926868 6.360879 43 H 6.056567 5.208445 7.413732 14.636008 6.081498 44 H 3.281910 3.901863 3.765126 10.638880 4.106363 45 H 2.611293 4.194431 2.693120 8.934805 3.809263 46 H 5.622755 7.068563 2.925803 9.532163 6.708470 47 H 6.654630 7.842657 3.442553 10.482808 7.720399 48 H 5.887579 6.796176 4.133647 11.228691 6.766940 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435242 1.547756 0.000000 14 C 4.696512 2.529291 1.560514 0.000000 15 C 5.864828 3.896771 2.549710 1.529042 0.000000 16 C 5.366494 2.891814 2.504383 1.499502 2.477733 17 C 7.056014 4.643718 4.773380 3.903998 4.683959 18 C 6.702847 4.263108 4.240450 3.656936 4.326847 19 C 10.731172 8.839351 8.886188 8.882820 9.191913 20 C 7.543398 5.242840 5.252544 4.913261 5.438663 21 C 8.524877 6.305140 6.508558 6.130829 6.726967 22 C 9.479849 7.377952 7.568564 7.321294 7.830562 23 C 9.563728 7.550793 7.589134 7.509240 7.869067 24 C 8.702564 6.693039 6.547944 6.559340 6.806977 25 C 7.656980 5.492875 5.293748 5.201151 5.506768 26 C 3.283837 2.527463 1.516873 2.516005 3.004835 27 C 4.009330 3.634207 2.525313 3.555685 3.569904 28 C 4.590923 4.769949 3.793247 4.696684 4.574079 29 C 4.608490 5.105635 4.333819 5.071958 5.082031 30 C 3.983010 4.384622 3.832076 4.405813 4.702774 31 C 3.268681 3.082943 2.547132 3.132968 3.707936 32 H 3.122121 4.452053 5.122299 6.637704 7.567156 33 H 1.077275 2.825296 3.694053 4.707765 5.892508 34 H 4.689450 2.631051 1.919769 2.487337 3.018385 35 H 4.638917 2.755003 2.157771 1.089769 2.154320 36 H 7.922065 5.584459 5.823307 4.937121 5.689517 37 H 8.696014 6.479435 6.811895 6.305557 7.012108 38 H 10.303391 8.248495 8.534317 8.253692 8.807559 39 H 9.009801 7.140939 6.878974 7.027151 7.141794 40 H 7.118881 4.990556 4.561818 4.567498 4.733020 41 H 4.512740 3.891165 2.721137 3.781802 3.657696 42 H 5.431862 6.152620 5.413148 6.115406 6.038540 43 H 4.442797 5.043032 4.676267 5.094054 5.453800 44 H 2.643463 1.086488 2.182343 2.664887 4.135220 45 H 3.274631 1.087427 2.157134 2.844448 4.210679 46 H 6.176904 4.172755 2.770280 2.157229 1.088271 47 H 6.753308 4.687072 3.498907 2.164191 1.088442 48 H 5.815889 4.236140 2.804644 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466135 4.218963 0.000000 21 C 4.713878 3.016270 2.496439 3.708751 1.398662 22 C 5.964398 4.393263 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937508 3.753229 2.447126 2.417365 25 C 4.140159 3.760326 2.478831 3.709945 1.398044 26 C 3.835223 6.192189 5.724851 10.265303 6.738286 27 C 4.829362 7.190199 6.534538 10.544220 7.368991 28 C 6.072511 8.468562 7.878812 11.887782 8.745103 29 C 6.522274 8.910674 8.509502 12.907529 9.521498 30 C 5.827667 8.132332 7.910467 12.688697 9.048797 31 C 4.498513 6.779360 6.559881 11.431741 7.715898 32 H 7.053421 8.487826 7.718771 10.087111 8.021618 33 H 5.477091 7.190412 7.022129 11.446202 8.014753 34 H 2.480542 4.225096 3.214544 7.094111 3.811787 35 H 2.117327 4.258734 4.326280 9.775146 5.691033 36 H 3.479096 1.076086 2.206897 6.598302 2.933660 37 H 4.824641 2.720414 2.721640 4.571086 2.155368 38 H 6.851588 5.052083 4.635124 2.666546 3.396761 39 H 6.157456 5.875080 4.619353 2.667641 3.397032 40 H 3.755260 4.030518 2.676089 4.581444 2.143878 41 H 4.850326 7.106876 6.274632 9.812452 6.928042 42 H 7.579572 9.970443 9.581583 13.930224 10.590075 43 H 6.472313 8.680218 8.600138 13.560199 9.809275 44 H 3.046104 4.663341 4.600731 9.539984 5.745647 45 H 2.628566 3.926605 3.452482 7.857463 4.313132 46 H 2.745298 4.784981 4.142598 8.473548 5.016031 47 H 2.699472 4.527548 4.395823 9.379200 5.559891 48 H 3.427650 5.714234 5.375808 10.151147 6.475835 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015812 9.055582 9.005374 7.893710 6.682515 27 C 8.709620 9.623419 9.377879 8.150423 7.057288 28 C 10.086540 11.005038 10.741852 9.496092 8.423467 29 C 10.820792 11.836183 11.701156 10.515117 9.365107 30 C 10.277837 11.387041 11.412441 10.324453 9.092526 31 C 8.921384 10.049835 10.130371 9.091891 7.832112 32 H 8.938008 9.501581 9.225491 8.337998 7.698518 33 H 8.978832 10.029903 10.219547 9.387518 8.259711 34 H 5.154764 6.032412 5.850373 4.711626 3.528625 35 H 6.801294 8.063396 8.378333 7.512416 6.140482 36 H 2.911350 4.235947 5.266799 5.286873 4.292102 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137043 1.079687 41 H 8.291176 9.093142 8.715173 7.431279 6.435708 42 H 11.895504 12.902278 12.741566 11.536113 10.405676 43 H 10.987066 12.146541 12.256966 11.219090 9.957290 44 H 6.704986 7.876270 8.210099 7.452414 6.204529 45 H 5.303655 6.351521 6.569774 5.802810 4.636854 46 H 6.366112 7.340948 7.213134 6.059823 4.840144 47 H 6.751262 7.895264 8.042071 7.079144 5.778704 48 H 7.782358 8.869572 8.853176 7.735860 6.466274 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153545 5.153302 5.736322 6.288691 6.283357 33 H 3.376190 4.281136 4.708219 4.423064 3.540874 34 H 3.182158 3.591078 4.972834 5.854701 5.615278 35 H 2.708244 3.937502 4.875664 4.947523 4.036203 36 H 7.235162 8.258824 9.530378 9.937279 9.110469 37 H 8.322736 9.153631 10.512719 11.131957 10.466581 38 H 10.034754 10.649441 12.031902 12.830840 12.333481 39 H 8.112843 8.187460 9.485121 10.598513 10.547818 40 H 5.856770 6.111303 7.459398 8.456341 8.280039 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862817 3.371418 2.159306 1.079855 44 H 2.895255 4.193139 5.171522 5.232055 4.259332 45 H 3.444133 4.433405 5.669320 6.125045 5.452248 46 H 3.359960 3.613392 4.718588 5.486195 5.324558 47 H 3.996696 4.612990 5.524563 5.913843 5.448510 48 H 2.664251 3.040062 3.796819 4.215797 3.950581 31 32 33 34 35 31 C 0.000000 32 H 5.739222 0.000000 33 H 2.919781 4.151889 0.000000 34 H 4.416841 5.368467 5.232410 0.000000 35 H 2.801573 7.009705 4.402309 3.495438 0.000000 36 H 7.760863 9.333836 8.027157 5.261078 5.198825 37 H 9.092202 9.379363 9.047658 5.700447 6.826210 38 H 10.981834 10.316810 10.832695 7.061335 8.935764 39 H 9.387700 8.350650 9.762258 4.972682 8.039959 40 H 7.076373 7.173928 7.733816 2.705666 5.586098 41 H 3.358089 5.071170 4.978567 3.152768 4.414235 42 H 3.376666 6.974708 5.196570 6.903840 5.945103 43 H 2.129151 6.963965 3.774019 6.532880 4.527393 44 H 2.968439 5.152020 2.547925 3.531944 2.452933 45 H 4.131426 4.675685 3.710351 2.390080 3.254249 46 H 4.352822 7.437211 6.381815 2.560843 3.053911 47 H 4.501097 8.582612 6.690323 3.847672 2.510266 48 H 3.199823 7.603783 5.766067 3.659099 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267810 0.000000 38 H 4.688536 2.450509 0.000000 39 H 6.301463 4.942900 4.290058 0.000000 40 H 4.765323 4.284915 4.942020 2.467087 0.000000 41 H 8.180125 8.846301 10.142924 7.364195 5.437916 42 H 10.992441 12.210078 13.901679 11.580895 9.477893 43 H 9.605438 11.090961 13.059163 11.496371 9.191096 44 H 5.524062 6.711313 8.681653 7.993174 5.787399 45 H 4.824002 5.490375 7.199746 6.328585 4.282983 46 H 5.802504 6.807032 8.362266 6.283795 3.965494 47 H 5.430568 6.941672 8.820988 7.491602 5.123204 48 H 6.718723 8.074670 9.859141 7.989078 5.622464 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652455 6.241528 4.711625 0.000000 45 H 4.477025 7.181940 6.118737 1.767684 0.000000 46 H 3.374900 6.438145 6.187985 4.650572 4.327994 47 H 4.723723 6.817599 6.074912 4.769189 4.904301 48 H 3.318269 5.105215 4.706128 4.427607 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189781972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791354934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000038 0.000007 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 1515. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000344 0.000003857 0.000001281 2 9 0.000002268 0.000003261 0.000001461 3 9 -0.000001307 -0.000001171 -0.000000748 4 8 -0.000000414 -0.000001251 -0.000000324 5 7 0.000003230 -0.000000745 0.000000326 6 7 0.000003430 -0.000002719 -0.000000168 7 7 0.000005326 -0.000002137 0.000000419 8 7 -0.000001476 0.000000997 -0.000000077 9 7 -0.000003226 -0.000005796 -0.000002565 10 6 0.000004177 -0.000003061 -0.000000134 11 6 0.000004472 -0.000000841 0.000000732 12 6 0.000002195 0.000000264 0.000000622 13 6 -0.000000043 0.000000791 0.000000419 14 6 -0.000000560 0.000002400 0.000000486 15 6 -0.000002743 0.000002744 0.000000451 16 6 0.000000057 0.000001812 0.000000915 17 6 -0.000000566 0.000002563 0.000000733 18 6 -0.000000747 0.000000960 -0.000000046 19 6 -0.000002685 -0.000004757 -0.000002133 20 6 -0.000001458 -0.000000541 -0.000000491 21 6 -0.000000982 -0.000000512 -0.000000331 22 6 -0.000001476 -0.000001902 -0.000001010 23 6 -0.000002234 -0.000003317 -0.000001421 24 6 -0.000002836 -0.000003181 -0.000001634 25 6 -0.000002189 -0.000002012 -0.000001081 26 6 0.000000399 0.000000865 0.000000535 27 6 -0.000000285 -0.000000491 -0.000000130 28 6 -0.000000829 0.000000225 -0.000000175 29 6 0.000000598 0.000001244 0.000000391 30 6 0.000001372 0.000002370 0.000001141 31 6 0.000000955 0.000002463 0.000000746 32 1 0.000004663 -0.000004607 -0.000000535 33 1 0.000004966 0.000001004 0.000001305 34 1 -0.000000941 -0.000000636 -0.000000608 35 1 -0.000000069 0.000003462 0.000001104 36 1 -0.000000232 0.000002968 0.000001014 37 1 -0.000000315 0.000000514 0.000000149 38 1 -0.000001132 -0.000001898 -0.000000773 39 1 -0.000003349 -0.000004377 -0.000002104 40 1 -0.000002573 -0.000001911 -0.000001122 41 1 -0.000001354 -0.000001218 -0.000000643 42 1 0.000000434 0.000001379 0.000000579 43 1 0.000002092 0.000003407 0.000001567 44 1 0.000002818 0.000001728 0.000001015 45 1 0.000002146 -0.000000029 0.000000416 46 1 -0.000003312 0.000001412 -0.000000230 47 1 -0.000003295 0.000003731 0.000000490 48 1 -0.000002626 0.000002686 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005796 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000099 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= 2.46D-11 DEPred=-1.94D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 9.27D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00196 0.00240 0.00348 0.00410 0.00641 Eigenvalues --- 0.00888 0.01131 0.01404 0.01685 0.01766 Eigenvalues --- 0.01845 0.01886 0.01938 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02234 0.02244 Eigenvalues --- 0.02247 0.02256 0.02264 0.02270 0.02282 Eigenvalues --- 0.02298 0.02311 0.02316 0.02321 0.02482 Eigenvalues --- 0.02530 0.02615 0.02778 0.03807 0.04547 Eigenvalues --- 0.04962 0.05021 0.05346 0.05501 0.05616 Eigenvalues --- 0.05703 0.05830 0.06044 0.06446 0.06887 Eigenvalues --- 0.07456 0.08117 0.08338 0.09597 0.12822 Eigenvalues --- 0.15389 0.15700 0.15872 0.15937 0.15992 Eigenvalues --- 0.15995 0.16001 0.16002 0.16004 0.16004 Eigenvalues --- 0.16025 0.16102 0.16172 0.16524 0.17261 Eigenvalues --- 0.19057 0.19765 0.20669 0.22025 0.22253 Eigenvalues --- 0.22858 0.23105 0.23179 0.23850 0.24026 Eigenvalues --- 0.24211 0.24384 0.24597 0.24995 0.25021 Eigenvalues --- 0.25051 0.25439 0.25764 0.25985 0.26504 Eigenvalues --- 0.29340 0.29951 0.30653 0.31142 0.31936 Eigenvalues --- 0.33353 0.34117 0.34661 0.34936 0.35039 Eigenvalues --- 0.35077 0.35131 0.35341 0.35846 0.35947 Eigenvalues --- 0.35984 0.35997 0.36022 0.36037 0.36164 Eigenvalues --- 0.36402 0.36431 0.36533 0.36780 0.38158 Eigenvalues --- 0.39027 0.40461 0.41310 0.42187 0.42915 Eigenvalues --- 0.43336 0.44103 0.46111 0.46181 0.46770 Eigenvalues --- 0.47194 0.47371 0.47807 0.47930 0.48327 Eigenvalues --- 0.48853 0.49858 0.50091 0.52482 0.52932 Eigenvalues --- 0.53312 0.53663 0.54796 0.56230 0.60259 Eigenvalues --- 0.65012 0.67226 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.19598854D-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= 1.96089219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91623 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92842 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.536429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100689 6.703116 2 9 0 -1.707143 11.025983 3.033192 3 9 0 2.316900 9.183267 -0.078970 4 8 0 1.179265 8.317545 4.484317 5 7 0 1.080577 11.284218 4.983512 6 7 0 2.361960 11.070297 5.345157 7 7 0 2.167779 13.017901 4.215788 8 7 0 -0.478475 7.325601 6.511441 9 7 0 3.572290 4.011931 12.032587 10 6 0 2.969818 12.137001 4.863616 11 6 0 0.986165 12.441969 4.309047 12 6 0 0.046436 10.312774 5.238645 13 6 0 0.063904 9.133636 4.236209 14 6 0 -1.255968 8.316078 4.393503 15 6 0 -1.256771 7.085941 3.485356 16 6 0 -1.425137 7.892695 5.822011 17 6 0 -2.169909 7.374462 8.070358 18 6 0 -0.876118 7.028288 7.795048 19 6 0 2.818161 4.523538 11.316129 20 6 0 0.069869 6.386682 8.713198 21 6 0 -0.204459 6.282033 10.080696 22 6 0 0.690293 5.670393 10.936736 23 6 0 1.888765 5.153193 10.434662 24 6 0 2.176279 5.255942 9.071134 25 6 0 1.271778 5.867295 8.223118 26 6 0 0.189266 9.631603 2.808898 27 6 0 1.219463 9.178804 1.991249 28 6 0 1.313086 9.636214 0.689988 29 6 0 0.414733 10.538058 0.151297 30 6 0 -0.614921 11.000261 0.959058 31 6 0 -0.705590 10.541008 2.257556 32 1 0 4.028933 12.287431 4.991192 33 1 0 0.050786 12.814630 3.926017 34 1 0 1.005179 7.864195 5.326176 35 1 0 -2.084653 8.969949 4.122708 36 1 0 -2.727080 7.230739 8.979679 37 1 0 -1.118492 6.693083 10.485071 38 1 0 0.472178 5.595905 11.992041 39 1 0 3.102225 4.855725 8.684537 40 1 0 1.487721 5.941832 7.167877 41 1 0 1.940021 8.476308 2.378066 42 1 0 0.523884 10.870652 -0.869999 43 1 0 -1.342567 11.711128 0.596724 44 1 0 -0.908172 10.830500 5.204890 45 1 0 0.196275 9.918739 6.241033 46 1 0 -0.403633 6.452343 3.719965 47 1 0 -2.170085 6.510800 3.625983 48 1 0 -1.192608 7.383754 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625603 5.410552 0.000000 4 O 4.650081 4.215774 4.781974 0.000000 5 N 5.380459 3.412011 5.618827 3.009997 0.000000 6 N 6.194135 4.680251 5.743175 3.117284 1.348515 7 N 7.487590 4.514564 5.759479 4.810677 2.185649 8 N 2.551247 5.225004 7.395847 2.800229 4.520604 9 N 9.329094 12.572130 13.229079 9.013393 10.429969 10 C 7.358580 5.143809 5.794825 4.235350 2.076257 11 C 6.300216 3.299504 5.625360 4.132660 1.343207 12 C 3.965943 2.906498 5.891334 2.415212 1.441611 13 C 3.993320 2.857418 4.868185 1.404134 2.493410 14 C 2.844062 3.065549 5.789682 2.436925 3.823272 15 C 3.753536 3.991393 5.465740 2.906724 5.033210 16 C 1.731890 4.204110 7.105631 2.958518 4.299315 17 C 1.712331 6.238655 9.477066 4.996605 5.948149 18 C 2.538659 6.272754 8.765811 4.104597 5.463179 19 C 8.172585 11.461554 12.321226 7.984618 9.424862 20 C 3.975885 7.546083 9.495907 4.779375 6.238425 21 C 4.689342 8.627308 10.862468 6.113710 7.256339 22 C 6.060637 9.843580 11.676126 6.991439 8.191961 23 C 6.749772 10.109500 11.267709 6.776660 8.243645 24 C 6.283676 9.210380 9.958316 5.604136 7.365415 25 C 4.971442 7.900720 9.000701 4.471120 6.314639 26 C 5.202101 2.364524 3.614915 2.348164 2.873068 27 C 6.351920 3.614241 2.343116 2.637949 3.661379 28 C 7.501921 4.067412 1.343168 4.019171 4.604816 29 C 7.737242 3.611889 2.346640 4.928514 4.934613 30 C 6.828650 2.344278 3.602019 4.779490 4.376251 31 C 5.526342 1.356436 4.054412 3.668096 3.342692 32 H 8.275945 6.190927 6.186552 4.912995 3.114369 33 H 6.216904 2.662088 5.861910 4.670004 2.126247 34 H 4.149040 4.755141 5.716307 0.971884 3.437973 35 H 2.842791 2.357294 6.088782 3.348067 4.014413 36 H 2.443358 7.127753 10.550508 6.053838 6.848233 37 H 4.411790 8.640084 11.384283 6.627790 7.495437 38 H 6.754909 10.700288 12.727194 8.017057 9.046907 39 H 7.106426 9.650896 9.805274 5.772678 7.688313 40 H 4.913501 7.290498 7.981931 3.597311 5.786043 41 H 6.502929 4.497982 2.584348 2.245050 3.925729 42 H 8.761191 4.498501 2.586098 5.967964 5.894450 43 H 7.263179 2.557091 4.498704 5.743642 5.029691 44 H 3.697318 2.322249 6.405750 3.345379 2.051826 45 H 3.621523 3.890918 6.706743 2.572186 2.056182 46 H 4.225623 4.805099 5.412130 2.562962 5.210225 47 H 3.539993 4.577400 6.403264 3.901181 5.932555 48 H 4.648200 3.725862 4.679939 3.267350 5.181573 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842627 6.683933 0.000000 9 N 9.798324 12.007601 7.607376 0.000000 10 C 1.318799 1.356072 6.144561 10.852368 0.000000 11 C 2.201777 1.317803 5.759595 11.722059 2.082170 12 C 2.438614 3.586648 3.289186 9.914127 3.466210 13 C 3.203356 4.417491 2.956323 9.966150 4.225894 14 C 4.645511 5.819000 2.463980 10.009663 5.716443 15 C 5.694661 6.888339 3.133747 10.287105 6.728808 16 C 4.966553 6.461945 1.301183 8.865995 6.184520 17 C 6.451648 8.094545 2.300774 7.744593 7.705957 18 C 5.729306 7.612612 1.376286 6.844230 7.034448 19 C 8.872467 11.090177 6.465632 1.159209 9.981119 20 C 6.207546 8.282571 2.455603 5.378172 7.503010 21 C 7.206893 9.241026 3.728767 4.819448 8.460178 22 C 7.951050 10.066776 4.867132 3.501042 9.159478 23 C 7.819150 10.030248 5.070981 2.586523 8.998823 24 C 6.908264 9.155461 4.228858 3.502372 8.104437 25 C 6.045030 8.245767 2.849541 4.821492 7.312921 26 C 3.636351 4.166638 4.412748 11.318216 4.269702 27 C 4.016435 4.537239 5.171991 11.535201 4.479415 28 C 4.982703 4.959594 6.514440 12.860448 5.139831 29 C 5.572356 5.073744 7.181165 13.918533 5.593838 30 C 5.301376 4.735037 6.659632 13.747456 5.421079 31 C 4.384437 4.269183 5.337223 12.509210 4.779892 32 H 2.094159 2.144465 6.873692 10.875369 1.077325 33 H 3.224621 2.146379 6.090483 12.474173 3.139907 34 H 3.481422 5.398637 1.973871 8.148985 4.725530 35 H 5.067368 5.871776 3.315077 10.915546 6.010561 36 H 7.338276 8.952404 3.340273 7.704742 8.571350 37 H 7.595543 9.492460 4.074241 5.620215 8.829002 38 H 8.815969 10.882609 5.825167 3.481568 9.991926 39 H 7.093684 9.352219 4.862514 3.484593 8.223986 40 H 5.512508 7.697275 2.492319 5.633414 6.773946 41 H 3.963640 4.904606 4.925245 10.761261 4.543029 42 H 6.484331 5.760061 8.249713 14.926874 6.360863 43 H 6.056551 5.208437 7.413729 14.635998 6.081480 44 H 3.281912 3.901861 3.765108 10.638838 4.106363 45 H 2.611297 4.194431 2.693097 8.934761 3.809266 46 H 5.622744 7.068560 2.925836 9.532222 6.708460 47 H 6.654623 7.842659 3.442573 10.482854 7.720393 48 H 5.887571 6.796176 4.133667 11.228740 6.766934 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547757 0.000000 14 C 4.696517 2.529291 1.560513 0.000000 15 C 5.864833 3.896771 2.549709 1.529042 0.000000 16 C 5.366501 2.891821 2.504385 1.499502 2.477732 17 C 7.056054 4.643756 4.773397 3.903997 4.683942 18 C 6.702853 4.263115 4.240456 3.656938 4.326854 19 C 10.731121 8.839317 8.886180 8.882828 9.191952 20 C 7.543384 5.242830 5.252544 4.913265 5.438683 21 C 8.524924 6.305179 6.508585 6.130837 6.726971 22 C 9.479876 7.377974 7.568585 7.321303 7.830575 23 C 9.563687 7.550765 7.589129 7.509247 7.869102 24 C 8.702461 6.692963 6.547912 6.559343 6.807030 25 C 7.656884 5.492798 5.293712 5.201152 5.506818 26 C 3.283847 2.527462 1.516873 2.516005 3.004831 27 C 4.009346 3.634207 2.525313 3.555683 3.569897 28 C 4.590939 4.769949 3.793247 4.696682 4.574072 29 C 4.608502 5.105635 4.333819 5.071957 5.082026 30 C 3.983016 4.384620 3.832077 4.405814 4.702771 31 C 3.268685 3.082941 2.547132 3.132969 3.707934 32 H 3.122121 4.452053 5.122292 6.637699 7.567146 33 H 1.077275 2.825296 3.694064 4.707773 5.892518 34 H 4.689448 2.631043 1.919767 2.487340 3.018396 35 H 4.638919 2.755002 2.157770 1.089770 2.154319 36 H 7.922116 5.584503 5.823325 4.937119 5.689496 37 H 8.696123 6.479522 6.811948 6.305570 7.012095 38 H 10.303454 8.248543 8.534351 8.253702 8.807562 39 H 9.009646 7.140826 6.878920 7.027151 7.141862 40 H 7.118725 4.990428 4.561748 4.567496 4.733094 41 H 4.512759 3.891167 2.721138 3.781799 3.657689 42 H 5.431874 6.152619 5.413148 6.115405 6.038534 43 H 4.442799 5.043031 4.676267 5.094055 5.453798 44 H 2.643460 1.086488 2.182343 2.664888 4.135219 45 H 3.274628 1.087427 2.157135 2.844450 4.210682 46 H 6.176906 4.172754 2.770275 2.157229 1.088271 47 H 6.753314 4.687073 3.498907 2.164192 1.088442 48 H 5.815896 4.236140 2.804646 2.165197 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685023 0.000000 20 C 3.586374 2.530921 1.466135 4.218965 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520821 4.937513 3.753230 2.447126 2.417365 25 C 4.140158 3.760332 2.478832 3.709946 1.398043 26 C 3.835225 6.192202 5.724856 10.265300 6.738288 27 C 4.829361 7.190207 6.534544 10.544227 7.368997 28 C 6.072511 8.468568 7.878818 11.887791 8.745110 29 C 6.522275 8.910682 8.509507 12.907532 9.521502 30 C 5.827670 8.132343 7.910471 12.688692 9.048798 31 C 4.498516 6.779374 6.559885 11.431732 7.715897 32 H 7.053427 8.487884 7.718789 10.087062 8.021617 33 H 5.477097 7.190445 7.022130 11.446149 8.014736 34 H 2.480544 4.225111 3.214552 7.094112 3.811793 35 H 2.117327 4.258732 4.326279 9.775146 5.691032 36 H 3.479096 1.076086 2.206898 6.598306 2.933662 37 H 4.824648 2.720403 2.721642 4.571085 2.155369 38 H 6.851592 5.052077 4.635124 2.666546 3.396761 39 H 6.157454 5.875087 4.619354 2.667642 3.397032 40 H 3.755258 4.030529 2.676092 4.581443 2.143878 41 H 4.850325 7.106883 6.274639 9.812466 6.928052 42 H 7.579573 9.970450 9.581587 13.930229 10.590080 43 H 6.472316 8.680230 8.600141 13.560190 9.809274 44 H 3.046111 4.663378 4.600735 9.539946 5.745634 45 H 2.628575 3.926653 3.452491 7.857421 4.313120 46 H 2.745302 4.784972 4.142614 8.473603 5.016063 47 H 2.699467 4.527514 4.395822 9.379241 5.559907 48 H 3.427649 5.714217 5.375815 10.151191 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015839 9.055604 9.005373 7.893683 6.682487 27 C 8.709649 9.623446 9.377886 8.150407 7.057268 28 C 10.086569 11.005065 10.741860 9.496078 8.423450 29 C 10.820818 11.836207 11.701160 10.515098 9.365087 30 C 10.277861 11.387060 11.412437 10.324427 9.092500 31 C 8.921407 10.049853 10.130365 9.091861 7.832082 32 H 8.938090 9.501641 9.225456 8.337871 7.698402 33 H 8.978867 10.029919 10.219504 9.387424 8.259623 34 H 5.154796 6.032438 5.850375 4.711600 3.528592 35 H 6.801297 8.063398 8.378333 7.512411 6.140477 36 H 2.911339 4.235941 5.266802 5.286882 4.292112 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291209 9.093174 8.715186 7.431268 6.435692 42 H 11.895530 12.902302 12.741571 11.536097 10.405658 43 H 10.987087 12.146557 12.256960 11.219062 9.957263 44 H 6.705017 7.876285 8.210067 7.452341 6.204458 45 H 5.303699 6.351545 6.569739 5.802720 4.636762 46 H 6.366126 7.340974 7.213185 6.059895 4.840214 47 H 6.751247 7.895262 8.042107 7.079211 5.778770 48 H 7.782366 8.869590 8.853215 7.735915 6.466323 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382486 0.000000 29 C 2.816973 2.424991 1.382226 0.000000 30 C 2.437591 2.783538 2.377022 1.387911 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380302 32 H 5.153530 5.153284 5.736300 6.288667 6.283334 33 H 3.376210 4.281164 4.708250 4.423093 3.540896 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708245 3.937502 4.875664 4.947524 4.036206 36 H 7.235175 8.258833 9.530385 9.937287 9.110482 37 H 8.322786 9.153680 10.512766 11.132003 10.466628 38 H 10.034790 10.649481 12.031942 12.830876 12.333513 39 H 8.112796 8.187424 9.485089 10.598476 10.547773 40 H 5.856713 6.111254 7.459356 8.456298 8.279990 41 H 2.141370 1.078115 2.141970 3.396441 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862817 3.371417 2.159306 1.079854 44 H 2.895255 4.193139 5.171522 5.232055 4.259331 45 H 3.444133 4.433406 5.669320 6.125044 5.452247 46 H 3.359950 3.613376 4.718571 5.486181 5.324548 47 H 3.996695 4.612986 5.524559 5.913842 5.448512 48 H 2.664251 3.040062 3.796817 4.215792 3.950576 31 32 33 34 35 31 C 0.000000 32 H 5.739204 0.000000 33 H 2.919799 4.151889 0.000000 34 H 4.416841 5.368455 5.232410 0.000000 35 H 2.801576 7.009699 4.402314 3.495439 0.000000 36 H 7.760879 9.333910 8.027197 5.261094 5.198821 37 H 9.092250 9.379521 9.047748 5.700498 6.826219 38 H 10.981865 10.316923 10.832742 7.061373 8.935769 39 H 9.387650 8.350439 9.762118 4.972633 8.039952 40 H 7.076318 7.173725 7.733679 2.705585 5.586091 41 H 3.358089 5.071157 4.978594 3.152771 4.414234 42 H 3.376667 6.974682 5.196599 6.903841 5.945104 43 H 2.129152 6.963942 3.774036 6.532880 4.527396 44 H 2.968437 5.152021 2.547919 3.531938 2.452932 45 H 4.131425 4.675689 3.710345 2.390071 3.254250 46 H 4.352814 7.437197 6.381822 2.560857 3.053911 47 H 4.501101 8.582603 6.690334 3.847680 2.510268 48 H 3.199820 7.603773 5.766079 3.659115 2.478328 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301476 4.942899 4.290057 0.000000 40 H 4.765340 4.284916 4.942019 2.467085 0.000000 41 H 8.180133 8.846351 10.142968 7.364164 5.437870 42 H 10.992448 12.210123 13.901716 11.580862 9.477853 43 H 9.605452 11.091006 13.059192 11.496323 9.191047 44 H 5.524106 6.711391 8.681692 7.993070 5.787288 45 H 4.824058 5.490476 7.199798 6.328456 4.282833 46 H 5.802491 6.807028 8.362282 6.283884 3.965594 47 H 5.430527 6.941626 8.820970 7.491695 5.123308 48 H 6.718701 8.074663 9.859150 7.989147 5.622533 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518196 0.000000 44 H 4.652457 6.241528 4.711624 0.000000 45 H 4.477027 7.181939 6.118736 1.767684 0.000000 46 H 3.374884 6.438130 6.187976 4.650572 4.327998 47 H 4.723716 6.817598 6.074916 4.769191 4.904304 48 H 3.318270 5.105210 4.706122 4.427605 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390413 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3186866373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2788439441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000009 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1711 1593. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 1515. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 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 -0.000000113 0.000004155 0.000001385 2 9 0.000002193 0.000003251 0.000001511 3 9 -0.000001392 -0.000001130 -0.000000706 4 8 -0.000000264 -0.000001249 -0.000000308 5 7 0.000002570 -0.000000695 0.000000889 6 7 0.000003639 -0.000002954 -0.000000531 7 7 0.000005029 -0.000002082 0.000000778 8 7 -0.000001322 0.000001045 -0.000000013 9 7 -0.000003120 -0.000005888 -0.000002565 10 6 0.000004193 -0.000002719 -0.000000156 11 6 0.000004886 -0.000001251 -0.000000023 12 6 0.000002322 0.000000364 0.000000719 13 6 -0.000000185 0.000001146 0.000000468 14 6 -0.000000325 0.000002648 0.000000481 15 6 -0.000002905 0.000002553 0.000000346 16 6 -0.000000663 0.000001651 0.000000644 17 6 -0.000000454 0.000002392 0.000000633 18 6 -0.000000946 0.000000950 0.000000293 19 6 -0.000002792 -0.000004676 -0.000002043 20 6 -0.000001602 -0.000000403 -0.000000453 21 6 -0.000000918 -0.000000563 -0.000000186 22 6 -0.000001689 -0.000001715 -0.000000968 23 6 -0.000002179 -0.000003356 -0.000001366 24 6 -0.000002949 -0.000003178 -0.000001957 25 6 -0.000001913 -0.000002173 -0.000001096 26 6 0.000000557 0.000000839 0.000000310 27 6 -0.000000492 -0.000000431 0.000000034 28 6 -0.000000799 0.000000242 -0.000000341 29 6 0.000000700 0.000001167 0.000000460 30 6 0.000001267 0.000002387 0.000001311 31 6 0.000001168 0.000002248 0.000000572 32 1 0.000004669 -0.000004646 -0.000000491 33 1 0.000005103 0.000001114 0.000001388 34 1 -0.000000924 -0.000000662 -0.000000563 35 1 -0.000000037 0.000003407 0.000001136 36 1 -0.000000148 0.000002887 0.000000962 37 1 -0.000000248 0.000000570 0.000000143 38 1 -0.000001109 -0.000001868 -0.000000777 39 1 -0.000003305 -0.000004435 -0.000002115 40 1 -0.000002583 -0.000001971 -0.000001134 41 1 -0.000001390 -0.000001159 -0.000000597 42 1 0.000000471 0.000001386 0.000000538 43 1 0.000002055 0.000003440 0.000001553 44 1 0.000002953 0.000001632 0.000001050 45 1 0.000002114 -0.000000068 0.000000386 46 1 -0.000003308 0.000001407 -0.000000253 47 1 -0.000003250 0.000003774 0.000000484 48 1 -0.000002566 0.000002619 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005888 RMS 0.000002052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000110 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= 1.32D-11 DEPred=-4.54D-11 R=-2.91D-01 Trust test=-2.91D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00200 0.00265 0.00342 0.00400 0.00643 Eigenvalues --- 0.00876 0.01121 0.01378 0.01686 0.01766 Eigenvalues --- 0.01847 0.01881 0.01932 0.02113 0.02122 Eigenvalues --- 0.02183 0.02191 0.02228 0.02234 0.02243 Eigenvalues --- 0.02249 0.02256 0.02265 0.02271 0.02282 Eigenvalues --- 0.02297 0.02311 0.02317 0.02322 0.02481 Eigenvalues --- 0.02532 0.02625 0.02779 0.03810 0.04546 Eigenvalues --- 0.04957 0.05003 0.05361 0.05485 0.05605 Eigenvalues --- 0.05702 0.05945 0.06054 0.06463 0.06849 Eigenvalues --- 0.07473 0.07952 0.08294 0.09610 0.12830 Eigenvalues --- 0.15442 0.15738 0.15884 0.15950 0.15986 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16026 0.16113 0.16203 0.16611 0.17295 Eigenvalues --- 0.19066 0.19664 0.20579 0.22029 0.22263 Eigenvalues --- 0.22822 0.23117 0.23125 0.23853 0.24055 Eigenvalues --- 0.24242 0.24386 0.24603 0.24997 0.25021 Eigenvalues --- 0.25048 0.25465 0.25759 0.25904 0.26593 Eigenvalues --- 0.29393 0.29924 0.30667 0.31191 0.31713 Eigenvalues --- 0.33336 0.34200 0.34625 0.34939 0.35038 Eigenvalues --- 0.35082 0.35108 0.35340 0.35845 0.35948 Eigenvalues --- 0.35977 0.35996 0.36022 0.36031 0.36157 Eigenvalues --- 0.36403 0.36439 0.36524 0.36797 0.38136 Eigenvalues --- 0.39039 0.40413 0.41234 0.42188 0.42922 Eigenvalues --- 0.43374 0.44000 0.46105 0.46182 0.46767 Eigenvalues --- 0.47200 0.47429 0.47769 0.47911 0.48344 Eigenvalues --- 0.48866 0.49683 0.50072 0.52456 0.53027 Eigenvalues --- 0.53273 0.53665 0.54714 0.56126 0.60295 Eigenvalues --- 0.64613 0.67238 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.43106430D-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= 2.00365906D-03 Quartic linear search produced a step of -0.63025. Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95855 0.00000 -0.00000 0.00000 -0.00000 1.95855 A9 2.01225 0.00000 -0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 0.00000 1.87935 A17 1.88438 0.00000 -0.00000 0.00000 -0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 0.00000 1.93138 A19 1.89590 -0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 -0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 -0.00000 0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 -0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 -0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 0.00000 -0.00000 1.92710 A35 1.92842 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 -0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 -0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24756 -0.00000 -0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 -0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A60 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 -0.00000 0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 -0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 -0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 0.00000 2.06307 A76 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A79 2.12215 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 -0.00000 -0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 0.00001 -0.00000 0.00001 3.13345 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00001 0.00000 0.00001 -3.11931 D5 1.22898 -0.00000 0.00001 0.00000 0.00001 1.22899 D6 -0.86698 -0.00000 0.00001 0.00000 0.00001 -0.86697 D7 -2.94914 -0.00000 0.00001 0.00000 0.00001 -2.94913 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 -0.00000 0.00000 3.07642 D10 -0.00825 -0.00000 -0.00000 -0.00000 -0.00001 -0.00826 D11 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 -0.00000 0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00000 0.00001 0.08102 D14 -1.35973 0.00000 -0.00001 0.00000 -0.00001 -1.35974 D15 2.78515 0.00000 -0.00001 0.00000 -0.00001 2.78515 D16 0.73743 0.00000 -0.00001 0.00000 -0.00001 0.73742 D17 1.69607 -0.00000 -0.00001 -0.00000 -0.00001 1.69606 D18 -0.44223 0.00000 -0.00001 -0.00000 -0.00001 -0.44224 D19 -2.48996 -0.00000 -0.00001 -0.00000 -0.00001 -2.48997 D20 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 -0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D23 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 -0.00000 -0.00000 -0.00001 3.13515 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D27 -3.13910 -0.00000 -0.00001 0.00000 -0.00001 -3.13911 D28 0.01037 -0.00000 -0.00000 0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D30 1.24341 0.00000 -0.00000 0.00000 0.00000 1.24341 D31 -2.92756 0.00000 -0.00000 0.00000 -0.00000 -2.92756 D32 -0.81692 0.00000 -0.00000 0.00000 0.00000 -0.81692 D33 -2.93079 -0.00000 -0.00000 0.00000 0.00000 -2.93079 D34 -0.81857 0.00000 -0.00000 0.00000 0.00000 -0.81857 D35 1.29206 0.00000 -0.00000 0.00000 0.00000 1.29206 D36 -0.84713 -0.00000 -0.00000 0.00000 0.00000 -0.84713 D37 1.26508 0.00000 -0.00000 0.00000 0.00000 1.26508 D38 -2.90747 0.00000 -0.00000 0.00000 0.00000 -2.90747 D39 -0.97682 0.00000 0.00000 0.00000 0.00000 -0.97682 D40 1.14821 -0.00000 0.00000 0.00000 0.00000 1.14822 D41 -3.07208 0.00000 0.00000 0.00000 0.00000 -3.07207 D42 -3.08104 0.00000 0.00000 0.00000 0.00001 -3.08104 D43 -0.95601 0.00000 0.00000 0.00000 0.00000 -0.95600 D44 1.10689 0.00000 0.00000 0.00000 0.00000 1.10689 D45 1.07620 -0.00000 0.00000 0.00000 0.00000 1.07620 D46 -3.08195 -0.00000 0.00000 0.00000 0.00000 -3.08195 D47 -1.01906 -0.00000 0.00000 0.00000 0.00000 -1.01905 D48 0.08199 -0.00000 -0.00000 0.00000 -0.00000 0.08199 D49 -3.06562 -0.00000 -0.00000 0.00000 -0.00000 -3.06562 D50 2.17136 -0.00000 -0.00000 0.00000 -0.00000 2.17136 D51 -0.97624 -0.00000 -0.00000 0.00000 -0.00000 -0.97625 D52 -2.00896 -0.00000 -0.00000 0.00000 -0.00000 -2.00896 D53 1.12662 -0.00000 -0.00000 0.00000 -0.00000 1.12662 D54 1.01922 0.00000 0.00000 0.00000 0.00001 1.01923 D55 3.11388 0.00000 0.00000 0.00000 0.00001 3.11389 D56 -1.07330 0.00000 0.00000 0.00001 0.00001 -1.07329 D57 -1.10628 -0.00000 0.00001 0.00001 0.00001 -1.10627 D58 0.98837 -0.00000 0.00001 0.00001 0.00001 0.98838 D59 3.08438 0.00000 0.00001 0.00001 0.00001 3.08439 D60 3.09501 0.00000 0.00000 0.00001 0.00001 3.09502 D61 -1.09352 -0.00000 0.00000 0.00001 0.00001 -1.09351 D62 1.00249 0.00000 0.00001 0.00001 0.00001 1.00250 D63 2.29846 -0.00000 -0.00004 0.00000 -0.00003 2.29843 D64 -0.85236 -0.00000 -0.00002 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-0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 -0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 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=-3.002911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901549 8.100723 6.703128 2 9 0 -1.707154 11.025968 3.033178 3 9 0 2.316922 9.183278 -0.078956 4 8 0 1.179272 8.317562 4.484329 5 7 0 1.080556 11.284234 4.983514 6 7 0 2.361938 11.070328 5.345172 7 7 0 2.167748 13.017920 4.215785 8 7 0 -0.478475 7.325593 6.511438 9 7 0 3.572277 4.011883 12.032567 10 6 0 2.969789 12.137035 4.863629 11 6 0 0.986140 12.441976 4.309034 12 6 0 0.046422 10.312782 5.238644 13 6 0 0.063904 9.133642 4.236212 14 6 0 -1.255960 8.316073 4.393502 15 6 0 -1.256744 7.085929 3.485364 16 6 0 -1.425133 7.892697 5.822012 17 6 0 -2.169896 7.374491 8.070369 18 6 0 -0.876113 7.028296 7.795051 19 6 0 2.818151 4.523501 11.316113 20 6 0 0.069871 6.386680 8.713197 21 6 0 -0.204429 6.282081 10.080704 22 6 0 0.690320 5.670430 10.936740 23 6 0 1.888759 5.153168 10.434652 24 6 0 2.176245 5.255867 9.071114 25 6 0 1.271747 5.867231 8.223102 26 6 0 0.189270 9.631605 2.808899 27 6 0 1.219475 9.178813 1.991257 28 6 0 1.313100 9.636219 0.689995 29 6 0 0.414742 10.538053 0.151297 30 6 0 -0.614921 11.000250 0.959051 31 6 0 -0.705593 10.540999 2.257550 32 1 0 4.028901 12.287476 4.991215 33 1 0 0.050762 12.814629 3.925994 34 1 0 1.005183 7.864206 5.326183 35 1 0 -2.084651 8.969933 4.122697 36 1 0 -2.727063 7.230779 8.979694 37 1 0 -1.118434 6.693181 10.485089 38 1 0 0.472227 5.595981 11.992052 39 1 0 3.102165 4.855603 8.684506 40 1 0 1.487668 5.941731 7.167853 41 1 0 1.940038 8.476326 2.378082 42 1 0 0.523895 10.870645 -0.870001 43 1 0 -1.342572 11.711108 0.596710 44 1 0 -0.908191 10.830500 5.204884 45 1 0 0.196261 9.918750 6.241034 46 1 0 -0.403606 6.452337 3.719991 47 1 0 -2.170058 6.510785 3.625981 48 1 0 -1.192565 7.383733 2.440349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842743 0.000000 3 F 8.625603 5.410552 0.000000 4 O 4.650074 4.215775 4.781975 0.000000 5 N 5.380425 3.412013 5.618827 3.009996 0.000000 6 N 6.194101 4.680255 5.743183 3.117286 1.348515 7 N 7.487555 4.514565 5.759474 4.810672 2.185649 8 N 2.551247 5.225009 7.395846 2.800232 4.520616 9 N 9.329093 12.572143 13.229068 9.013393 10.430001 10 C 7.358545 5.143813 5.794830 4.235350 2.076258 11 C 6.300182 3.299503 5.625349 4.132653 1.343207 12 C 3.965911 2.906500 5.891335 2.415211 1.441611 13 C 3.993308 2.857418 4.868185 1.404134 2.493409 14 C 2.844065 3.065549 5.789682 2.436926 3.823271 15 C 3.753558 3.991397 5.465742 2.906721 5.033208 16 C 1.731890 4.204107 7.105632 2.958519 4.299312 17 C 1.712331 6.238646 9.477064 4.996599 5.948126 18 C 2.538659 6.272753 8.765809 4.104594 5.463177 19 C 8.172584 11.461565 12.321216 7.984617 9.424891 20 C 3.975885 7.546087 9.495902 4.779373 6.238434 21 C 4.689343 8.627297 10.862451 6.113692 7.256312 22 C 6.060637 9.843574 11.676108 6.991423 8.191946 23 C 6.749771 10.109509 11.267700 6.776659 8.243669 24 C 6.283674 9.210403 9.958320 5.604153 7.365475 25 C 4.971440 7.900742 9.000707 4.471141 6.314698 26 C 5.202093 2.364524 3.614915 2.348164 2.873068 27 C 6.351916 3.614241 2.343116 2.637949 3.661379 28 C 7.501918 4.067412 1.343168 4.019171 4.604816 29 C 7.737238 3.611890 2.346640 4.928514 4.934614 30 C 6.828641 2.344278 3.602019 4.779490 4.376253 31 C 5.526331 1.356437 4.054412 3.668097 3.342694 32 H 8.275910 6.190932 6.186563 4.912997 3.114369 33 H 6.216873 2.662085 5.861895 4.669998 2.126248 34 H 4.149032 4.755142 5.716305 0.971883 3.437978 35 H 2.842793 2.357294 6.088780 3.348068 4.014415 36 H 2.443360 7.127744 10.550506 6.053830 6.848205 37 H 4.411792 8.640058 11.384257 6.627759 7.495375 38 H 6.754911 10.700275 12.727170 8.017034 9.046872 39 H 7.106424 9.650931 9.805287 5.772709 7.688404 40 H 4.913496 7.290534 7.981951 3.597358 5.786140 41 H 6.502927 4.497981 2.584349 2.245050 3.925727 42 H 8.761187 4.498501 2.586097 5.967964 5.894451 43 H 7.263169 2.557091 4.498704 5.743642 5.029693 44 H 3.697281 2.322252 6.405752 3.345378 2.051826 45 H 3.621488 3.890920 6.706743 2.572183 2.056181 46 H 4.225636 4.805106 5.412145 2.562963 5.210226 47 H 3.540030 4.577398 6.403262 3.901181 5.932554 48 H 4.648224 3.725872 4.679931 3.267338 5.181570 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683944 0.000000 9 N 9.798358 12.007643 7.607373 0.000000 10 C 1.318799 1.356072 6.144573 10.852408 0.000000 11 C 2.201777 1.317803 5.759606 11.722096 2.082169 12 C 2.438614 3.586647 3.289197 9.914150 3.466210 13 C 3.203358 4.417488 2.956327 9.966155 4.225895 14 C 4.645512 5.818998 2.463978 10.009657 5.716444 15 C 5.694662 6.888337 3.133731 10.287074 6.728809 16 C 4.966550 6.461941 1.301183 8.865992 6.184517 17 C 6.451622 8.094521 2.300774 7.744592 7.705931 18 C 5.729302 7.612610 1.376285 6.844229 7.034444 19 C 8.872498 11.090214 6.465630 1.159209 9.981155 20 C 6.207554 8.282582 2.455602 5.378171 7.503019 21 C 7.206859 9.240997 3.728763 4.819448 8.460143 22 C 7.951028 10.066760 4.867129 3.501042 9.159457 23 C 7.819175 10.030278 5.070979 2.586522 8.998851 24 C 6.908334 9.155532 4.228858 3.502372 8.104512 25 C 6.045098 8.245833 2.849542 4.821491 7.312992 26 C 3.636357 4.166634 4.412751 11.318218 4.269705 27 C 4.016440 4.537234 5.171992 11.535196 4.479419 28 C 4.982711 4.959589 6.514441 12.860442 5.139837 29 C 5.572363 5.073741 7.181165 13.918531 5.593844 30 C 5.301383 4.735036 6.659634 13.747460 5.421085 31 C 4.384444 4.269182 5.337227 12.509216 4.779897 32 H 2.094159 2.144465 6.873704 10.875412 1.077325 33 H 3.224622 2.146378 6.090495 12.474210 3.139907 34 H 3.481431 5.398640 1.973873 8.148985 4.725537 35 H 5.067372 5.871777 3.315078 10.915546 6.010564 36 H 7.338244 8.952375 3.340273 7.704739 8.571317 37 H 7.595469 9.492391 4.074235 5.620216 8.828926 38 H 8.815923 10.882569 5.825163 3.481569 9.991878 39 H 7.093793 9.352328 4.862516 3.484591 8.224104 40 H 5.512624 7.697381 2.492323 5.633414 6.774062 41 H 3.963644 4.904598 4.925244 10.761252 4.543030 42 H 6.484338 5.760057 8.249714 14.926872 6.360868 43 H 6.056557 5.208436 7.413731 14.636004 6.081486 44 H 3.281911 3.901862 3.765118 10.638862 4.106363 45 H 2.611294 4.194431 2.693111 8.934787 3.809264 46 H 5.622747 7.068561 2.925809 9.532176 6.708464 47 H 6.654625 7.842655 3.442561 10.482824 7.720394 48 H 5.887569 6.796171 4.133651 11.228702 6.766931 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435244 1.547756 0.000000 14 C 4.696513 2.529291 1.560514 0.000000 15 C 5.864828 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891817 2.504384 1.499502 2.477732 17 C 7.056034 4.643736 4.773389 3.903998 4.683950 18 C 6.702852 4.263113 4.240454 3.656936 4.326847 19 C 10.731155 8.839338 8.886185 8.882822 9.191923 20 C 7.543396 5.242838 5.252545 4.913262 5.438667 21 C 8.524901 6.305158 6.508571 6.130832 6.726964 22 C 9.479865 7.377963 7.568574 7.321297 7.830562 23 C 9.563715 7.550783 7.589132 7.509242 7.869076 24 C 8.702524 6.693008 6.547931 6.559340 6.806992 25 C 7.656943 5.492844 5.293734 5.201150 5.506783 26 C 3.283838 2.527463 1.516873 2.516005 3.004833 27 C 4.009335 3.634207 2.525313 3.555683 3.569899 28 C 4.590928 4.769950 3.793247 4.696682 4.574075 29 C 4.608493 5.105636 4.333819 5.071957 5.082030 30 C 3.983009 4.384622 3.832077 4.405814 4.702776 31 C 3.268679 3.082943 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122295 6.637701 7.567148 33 H 1.077275 2.825298 3.694059 4.707770 5.892514 34 H 4.689449 2.631047 1.919768 2.487337 3.018384 35 H 4.638918 2.755005 2.157771 1.089769 2.154320 36 H 7.922091 5.584480 5.823316 4.937121 5.689507 37 H 8.696064 6.479474 6.811919 6.305562 7.012099 38 H 10.303423 8.248517 8.534333 8.253695 8.807555 39 H 9.009738 7.140892 6.878951 7.027149 7.141815 40 H 7.118818 4.990503 4.561789 4.567496 4.733045 41 H 4.512747 3.891166 2.721137 3.781799 3.657690 42 H 5.431865 6.152620 5.413148 6.115406 6.038539 43 H 4.442794 5.043032 4.676267 5.094055 5.453803 44 H 2.643462 1.086488 2.182343 2.664888 4.135220 45 H 3.274630 1.087427 2.157134 2.844450 4.210679 46 H 6.176904 4.172753 2.770279 2.157228 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815889 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398662 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835224 6.192196 5.724855 10.265302 6.738288 27 C 4.829362 7.190203 6.534541 10.544223 7.368994 28 C 6.072511 8.468565 7.878815 11.887786 8.745107 29 C 6.522275 8.910678 8.509505 12.907531 9.521501 30 C 5.827669 8.132338 7.910470 12.688696 9.048798 31 C 4.498515 6.779368 6.559884 11.431738 7.715899 32 H 7.053425 8.487856 7.718784 10.087099 8.021625 33 H 5.477094 7.190429 7.022132 11.446183 8.014749 34 H 2.480543 4.225104 3.214549 7.094112 3.811792 35 H 2.117327 4.258734 4.326280 9.775146 5.691033 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720410 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619353 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581444 2.143879 41 H 4.850326 7.106879 6.274635 9.812457 6.928047 42 H 7.579573 9.970447 9.581585 13.930227 10.590078 43 H 6.472315 8.680224 8.600140 13.560196 9.809276 44 H 3.046106 4.663357 4.600733 9.539968 5.745642 45 H 2.628572 3.926630 3.452488 7.857446 4.313129 46 H 2.745296 4.784970 4.142596 8.473559 5.016034 47 H 2.699471 4.527535 4.395822 9.379214 5.559896 48 H 3.427649 5.714227 5.375808 10.151156 6.475838 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005374 7.893699 6.682504 27 C 8.709633 9.623431 9.377882 8.150417 7.057280 28 C 10.086553 11.005050 10.741856 9.496087 8.423460 29 C 10.820804 11.836194 11.701158 10.515109 9.365099 30 C 10.277849 11.387050 11.412440 10.324442 9.092515 31 C 8.921395 10.049844 10.130370 9.091879 7.832100 32 H 8.938051 9.501615 9.225485 8.337952 7.698476 33 H 8.978850 10.029914 10.219532 9.387482 8.259678 34 H 5.154779 6.032424 5.850375 4.711616 3.528612 35 H 6.801296 8.063397 8.378333 7.512413 6.140480 36 H 2.911345 4.235944 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291191 9.093156 8.715179 7.431274 6.435702 42 H 11.895516 12.902289 12.741568 11.536106 10.405669 43 H 10.987076 12.146549 12.256964 11.219079 9.957279 44 H 6.704999 7.876277 8.210085 7.452383 6.204499 45 H 5.303676 6.351533 6.569760 5.802772 4.636817 46 H 6.366107 7.340948 7.213144 6.059842 4.840162 47 H 6.751255 7.895261 8.042084 7.079169 5.778729 48 H 7.782357 8.869573 8.853184 7.735874 6.466286 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153535 5.153291 5.736309 6.288676 6.283342 33 H 3.376200 4.281150 4.708235 4.423078 3.540884 34 H 3.182158 3.591078 4.972835 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235169 8.258829 9.530382 9.937284 9.110476 37 H 8.322758 9.153653 10.512740 11.131978 10.466602 38 H 10.034770 10.649459 12.031920 12.830856 12.333496 39 H 8.112824 8.187445 9.485107 10.598498 10.547800 40 H 5.856747 6.111282 7.459381 8.456324 8.280019 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895256 4.193140 5.171524 5.232057 4.259333 45 H 3.444132 4.433404 5.669320 6.125045 5.452248 46 H 3.359960 3.613390 4.718586 5.486196 5.324561 47 H 3.996694 4.612985 5.524557 5.913840 5.448510 48 H 2.664249 3.040054 3.796812 4.215795 3.950583 31 32 33 34 35 31 C 0.000000 32 H 5.739211 0.000000 33 H 2.919790 4.151888 0.000000 34 H 4.416841 5.368463 5.232412 0.000000 35 H 2.801575 7.009703 4.402313 3.495438 0.000000 36 H 7.760872 9.333874 8.027178 5.261087 5.198825 37 H 9.092224 9.379437 9.047699 5.700470 6.826215 38 H 10.981849 10.316868 10.832719 7.061352 8.935767 39 H 9.387679 8.350568 9.762202 4.972662 8.039956 40 H 7.076351 7.173848 7.733762 2.705633 5.586094 41 H 3.358089 5.071162 4.978581 3.152768 4.414233 42 H 3.376667 6.974692 5.196585 6.903840 5.945102 43 H 2.129151 6.963950 3.774025 6.532880 4.527394 44 H 2.968440 5.152020 2.547924 3.531941 2.452936 45 H 4.131426 4.675686 3.710350 2.390075 3.254253 46 H 4.352825 7.437202 6.381821 2.560842 3.053911 47 H 4.501098 8.582605 6.690328 3.847673 2.510265 48 H 3.199825 7.603770 5.766075 3.659097 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180129 8.846323 10.142943 7.364182 5.437897 42 H 10.992445 12.210099 13.901696 11.580881 9.477876 43 H 9.605446 11.090981 13.059176 11.496351 9.191076 44 H 5.524082 6.711346 8.681670 7.993130 5.787352 45 H 4.824031 5.490421 7.199771 6.328530 4.282920 46 H 5.802491 6.807021 8.362262 6.283821 3.965525 47 H 5.430552 6.941653 8.820979 7.491638 5.123245 48 H 6.718714 8.074664 9.859139 7.989096 5.622483 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652456 6.241530 4.711626 0.000000 45 H 4.477024 7.181940 6.118737 1.767685 0.000000 46 H 3.374896 6.438146 6.187989 4.650572 4.327992 47 H 4.723716 6.817596 6.074913 4.769190 4.904303 48 H 3.318258 5.105213 4.706132 4.427609 4.774971 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3188624806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2790197782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-4068.chk" B after Tr= 0.000027 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000003 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2815 1485. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2730 373. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000116 0.000003812 0.000001244 2 9 0.000002274 0.000003208 0.000001475 3 9 -0.000001387 -0.000001118 -0.000000664 4 8 -0.000000546 -0.000001063 -0.000000384 5 7 0.000003222 -0.000000773 0.000000470 6 7 0.000003299 -0.000002646 -0.000000228 7 7 0.000005284 -0.000002011 0.000000480 8 7 -0.000001212 0.000000910 -0.000000086 9 7 -0.000003096 -0.000005880 -0.000002519 10 6 0.000004311 -0.000003125 -0.000000191 11 6 0.000004580 -0.000000728 0.000000721 12 6 0.000002284 0.000000402 0.000000625 13 6 0.000000118 0.000000734 0.000000330 14 6 -0.000000642 0.000002425 0.000000520 15 6 -0.000002763 0.000002538 0.000000312 16 6 -0.000000509 0.000002045 0.000000589 17 6 -0.000000489 0.000002582 0.000000713 18 6 -0.000000971 0.000000906 0.000000159 19 6 -0.000002822 -0.000004672 -0.000002089 20 6 -0.000001442 -0.000000495 -0.000000428 21 6 -0.000001023 -0.000000557 -0.000000300 22 6 -0.000001447 -0.000001879 -0.000000902 23 6 -0.000002218 -0.000003342 -0.000001464 24 6 -0.000002758 -0.000003286 -0.000001634 25 6 -0.000002152 -0.000001943 -0.000001099 26 6 0.000000396 0.000000887 0.000000345 27 6 -0.000000539 -0.000000299 -0.000000121 28 6 -0.000000583 0.000000056 -0.000000169 29 6 0.000000462 0.000001270 0.000000479 30 6 0.000001320 0.000002389 0.000001116 31 6 0.000001175 0.000002258 0.000000892 32 1 0.000004643 -0.000004630 -0.000000521 33 1 0.000004931 0.000000881 0.000001261 34 1 -0.000000868 -0.000000723 -0.000000472 35 1 0.000000042 0.000003475 0.000001141 36 1 -0.000000183 0.000002987 0.000000928 37 1 -0.000000290 0.000000538 0.000000112 38 1 -0.000001108 -0.000001890 -0.000000815 39 1 -0.000003374 -0.000004389 -0.000002098 40 1 -0.000002610 -0.000001926 -0.000001153 41 1 -0.000001331 -0.000001242 -0.000000646 42 1 0.000000442 0.000001406 0.000000529 43 1 0.000002101 0.000003427 0.000001532 44 1 0.000002865 0.000001655 0.000001051 45 1 0.000002068 -0.000000009 0.000000441 46 1 -0.000003358 0.000001400 -0.000000259 47 1 -0.000003313 0.000003717 0.000000490 48 1 -0.000002668 0.000002718 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005880 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= -2.09D-11 DEPred=-3.00D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00194 0.00223 0.00345 0.00375 0.00641 Eigenvalues --- 0.00881 0.01125 0.01385 0.01686 0.01763 Eigenvalues --- 0.01847 0.01890 0.01937 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02235 0.02244 Eigenvalues --- 0.02248 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02317 0.02322 0.02484 Eigenvalues --- 0.02533 0.02626 0.02808 0.03810 0.04549 Eigenvalues --- 0.04959 0.05020 0.05375 0.05486 0.05611 Eigenvalues --- 0.05703 0.05913 0.06086 0.06474 0.06888 Eigenvalues --- 0.07490 0.08080 0.08384 0.09617 0.12835 Eigenvalues --- 0.15495 0.15732 0.15885 0.15950 0.15985 Eigenvalues --- 0.15997 0.16001 0.16003 0.16004 0.16004 Eigenvalues --- 0.16026 0.16113 0.16234 0.16613 0.17326 Eigenvalues --- 0.19074 0.19624 0.20780 0.22027 0.22226 Eigenvalues --- 0.22861 0.23051 0.23190 0.23858 0.24072 Eigenvalues --- 0.24367 0.24406 0.24603 0.24996 0.25018 Eigenvalues --- 0.25054 0.25489 0.25786 0.25967 0.26653 Eigenvalues --- 0.29399 0.29959 0.30651 0.31277 0.31663 Eigenvalues --- 0.33298 0.34124 0.34623 0.34943 0.35038 Eigenvalues --- 0.35090 0.35124 0.35347 0.35849 0.35948 Eigenvalues --- 0.35980 0.35996 0.36027 0.36030 0.36155 Eigenvalues --- 0.36416 0.36431 0.36520 0.36766 0.38178 Eigenvalues --- 0.39006 0.40440 0.41224 0.42192 0.42918 Eigenvalues --- 0.43341 0.44041 0.46104 0.46167 0.46803 Eigenvalues --- 0.47222 0.47439 0.47808 0.48006 0.48427 Eigenvalues --- 0.48860 0.49762 0.50090 0.52537 0.53049 Eigenvalues --- 0.53276 0.53767 0.54770 0.56028 0.60312 Eigenvalues --- 0.64635 0.67259 1.28658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.39847061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59911 0.40089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 -0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 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0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 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 0.000015 0.000004 NO Predicted change in Energy=-1.054438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100707 6.703122 2 9 0 -1.707147 11.025974 3.033186 3 9 0 2.316915 9.183276 -0.078961 4 8 0 1.179269 8.317551 4.484323 5 7 0 1.080565 11.284226 4.983512 6 7 0 2.361950 11.070313 5.345154 7 7 0 2.167754 13.017917 4.215787 8 7 0 -0.478476 7.325596 6.511439 9 7 0 3.572282 4.011905 12.032577 10 6 0 2.969800 12.137023 4.863614 11 6 0 0.986145 12.441975 4.309044 12 6 0 0.046431 10.312775 5.238646 13 6 0 0.063905 9.133637 4.236211 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256756 7.085934 3.485360 16 6 0 -1.425135 7.892695 5.822011 17 6 0 -2.169903 7.374476 8.070364 18 6 0 -0.876116 7.028292 7.795049 19 6 0 2.818154 4.523518 11.316121 20 6 0 0.069870 6.386680 8.713197 21 6 0 -0.204441 6.282065 10.080701 22 6 0 0.690310 5.670420 10.936740 23 6 0 1.888761 5.153180 10.434657 24 6 0 2.176257 5.255895 9.071123 25 6 0 1.271758 5.867254 8.223109 26 6 0 0.189270 9.631603 2.808899 27 6 0 1.219471 9.178810 1.991254 28 6 0 1.313096 9.636219 0.689993 29 6 0 0.414741 10.538058 0.151299 30 6 0 -0.614918 11.000257 0.959056 31 6 0 -0.705590 10.541003 2.257554 32 1 0 4.028913 12.287460 4.991190 33 1 0 0.050764 12.814633 3.926017 34 1 0 1.005182 7.864199 5.326179 35 1 0 -2.084651 8.969940 4.122701 36 1 0 -2.727072 7.230758 8.979687 37 1 0 -1.118455 6.693148 10.485082 38 1 0 0.472209 5.595959 11.992049 39 1 0 3.102186 4.855647 8.684519 40 1 0 1.487687 5.941765 7.167862 41 1 0 1.940032 8.476318 2.378075 42 1 0 0.523894 10.870653 -0.869997 43 1 0 -1.342567 11.711120 0.596719 44 1 0 -0.908181 10.830495 5.204890 45 1 0 0.196273 9.918741 6.241034 46 1 0 -0.403620 6.452337 3.719980 47 1 0 -2.170072 6.510793 3.625979 48 1 0 -1.192581 7.383741 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625604 5.410552 0.000000 4 O 4.650078 4.215775 4.781974 0.000000 5 N 5.380441 3.412008 5.618824 3.009999 0.000000 6 N 6.194121 4.680247 5.743167 3.117285 1.348515 7 N 7.487569 4.514558 5.759478 4.810681 2.185650 8 N 2.551247 5.225005 7.395848 2.800231 4.520611 9 N 9.329093 12.572135 13.229074 9.013392 10.429987 10 C 7.358563 5.143804 5.794819 4.235354 2.076258 11 C 6.300194 3.299499 5.625358 4.132662 1.343207 12 C 3.965925 2.906500 5.891334 2.415212 1.441611 13 C 3.993314 2.857417 4.868185 1.404134 2.493409 14 C 2.844064 3.065548 5.789683 2.436926 3.823271 15 C 3.753548 3.991395 5.465744 2.906722 5.033209 16 C 1.731890 4.204107 7.105633 2.958520 4.299314 17 C 1.712331 6.238649 9.477066 4.996602 5.948138 18 C 2.538659 6.272752 8.765811 4.104596 5.463178 19 C 8.172584 11.461558 12.321221 7.984616 9.424878 20 C 3.975885 7.546083 9.495905 4.779373 6.238430 21 C 4.689342 8.627298 10.862458 6.113698 7.256321 22 C 6.060637 9.843573 11.676116 6.991428 8.191950 23 C 6.749771 10.109503 11.267705 6.776659 8.243658 24 C 6.283675 9.210392 9.958321 5.604146 7.365452 25 C 4.971441 7.900732 9.000707 4.471133 6.314676 26 C 5.202097 2.364524 3.614915 2.348164 2.873066 27 C 6.351919 3.614241 2.343116 2.637949 3.661377 28 C 7.501920 4.067412 1.343168 4.019171 4.604813 29 C 7.737241 3.611890 2.346640 4.928514 4.934609 30 C 6.828645 2.344278 3.602019 4.779490 4.376248 31 C 5.526336 1.356437 4.054412 3.668096 3.342690 32 H 8.275930 6.190922 6.186545 4.912999 3.114369 33 H 6.216881 2.662086 5.861915 4.670009 2.126248 34 H 4.149037 4.755142 5.716306 0.971883 3.437978 35 H 2.842793 2.357293 6.088781 3.348068 4.014412 36 H 2.443359 7.127748 10.550509 6.053835 6.848220 37 H 4.411791 8.640063 11.384267 6.627770 7.495396 38 H 6.754910 10.700275 12.727179 8.017042 9.046882 39 H 7.106425 9.650917 9.805285 5.772698 7.688370 40 H 4.913498 7.290520 7.981946 3.597341 5.786106 41 H 6.502930 4.497981 2.584349 2.245049 3.925727 42 H 8.761190 4.498501 2.586097 5.967964 5.894446 43 H 7.263173 2.557091 4.498704 5.743642 5.029687 44 H 3.697295 2.322253 6.405752 3.345378 2.051826 45 H 3.621508 3.890920 6.706741 2.572183 2.056182 46 H 4.225629 4.805104 5.412143 2.562963 5.210227 47 H 3.540014 4.577397 6.403265 3.901181 5.932554 48 H 4.648214 3.725869 4.679935 3.267342 5.181570 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683941 0.000000 9 N 9.798349 12.007628 7.607374 0.000000 10 C 1.318799 1.356072 6.144571 10.852398 0.000000 11 C 2.201777 1.317803 5.759600 11.722079 2.082169 12 C 2.438614 3.586647 3.289190 9.914136 3.466210 13 C 3.203355 4.417491 2.956325 9.966151 4.225894 14 C 4.645511 5.818998 2.463979 10.009659 5.716443 15 C 5.694660 6.888339 3.133739 10.287088 6.728808 16 C 4.966555 6.461943 1.301183 8.865993 6.184521 17 C 6.451641 8.094532 2.300774 7.744592 7.705948 18 C 5.729310 7.612612 1.376286 6.844229 7.034452 19 C 8.872491 11.090201 6.465630 1.159209 9.981147 20 C 6.207557 8.282579 2.455603 5.378171 7.503021 21 C 7.206878 9.241007 3.728764 4.819448 8.460161 22 C 7.951041 10.066764 4.867130 3.501042 9.159469 23 C 7.819170 10.030268 5.070980 2.586522 8.998846 24 C 6.908313 9.155509 4.228859 3.502372 8.104490 25 C 6.045078 8.245812 2.849542 4.821491 7.312972 26 C 3.636346 4.166635 4.412749 11.318216 4.269698 27 C 4.016427 4.537238 5.171992 11.535198 4.479411 28 C 4.982695 4.959591 6.514441 12.860445 5.139825 29 C 5.572347 5.073738 7.181165 13.918531 5.593829 30 C 5.301368 4.735030 6.659633 13.747457 5.421071 31 C 4.384432 4.269178 5.337224 12.509212 4.779886 32 H 2.094159 2.144465 6.873704 10.875405 1.077325 33 H 3.224622 2.146378 6.090487 12.474190 3.139906 34 H 3.481429 5.398643 1.973873 8.148984 4.725538 35 H 5.067368 5.871774 3.315077 10.915546 6.010560 36 H 7.338267 8.952389 3.340273 7.704739 8.571338 37 H 7.595503 9.492414 4.074237 5.620215 8.828958 38 H 8.815946 10.882581 5.825164 3.481569 9.991900 39 H 7.093756 9.352292 4.862516 3.484592 8.224067 40 H 5.512586 7.697347 2.492323 5.633414 6.774026 41 H 3.963632 4.904606 4.925245 10.761256 4.543025 42 H 6.484321 5.760054 8.249714 14.926872 6.360852 43 H 6.056543 5.208428 7.413730 14.635999 6.081471 44 H 3.281912 3.901860 3.765108 10.638845 4.106363 45 H 2.611298 4.194431 2.693103 8.934770 3.809266 46 H 5.622746 7.068565 2.925821 9.532196 6.708465 47 H 6.654623 7.842657 3.442569 10.482841 7.720394 48 H 5.887565 6.796174 4.133659 11.228718 6.766929 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549709 1.529042 0.000000 16 C 5.366498 2.891818 2.504385 1.499502 2.477732 17 C 7.056041 4.643745 4.773393 3.903998 4.683947 18 C 6.702851 4.263112 4.240454 3.656937 4.326850 19 C 10.731139 8.839324 8.886181 8.882824 9.191937 20 C 7.543389 5.242831 5.252544 4.913264 5.438674 21 C 8.524905 6.305161 6.508574 6.130834 6.726968 22 C 9.479864 7.377962 7.568576 7.321299 7.830569 23 C 9.563702 7.550771 7.589129 7.509244 7.869089 24 C 8.702500 6.692987 6.547923 6.559342 6.807009 25 C 7.656921 5.492823 5.293725 5.201152 5.506799 26 C 3.283844 2.527463 1.516873 2.516005 3.004833 27 C 4.009344 3.634207 2.525313 3.555684 3.569900 28 C 4.590936 4.769949 3.793247 4.696683 4.574076 29 C 4.608497 5.105635 4.333819 5.071958 5.082030 30 C 3.983010 4.384621 3.832077 4.405814 4.702775 31 C 3.268680 3.082942 2.547132 3.132969 3.707937 32 H 3.122121 4.452053 5.122293 6.637699 7.567146 33 H 1.077275 2.825298 3.694066 4.707772 5.892520 34 H 4.689452 2.631044 1.919768 2.487339 3.018390 35 H 4.638916 2.755004 2.157771 1.089769 2.154320 36 H 7.922100 5.584491 5.823321 4.937121 5.689502 37 H 8.696080 6.479487 6.811928 6.305564 7.012099 38 H 10.303429 8.248521 8.534337 8.253697 8.807560 39 H 9.009705 7.140864 6.878939 7.027151 7.141836 40 H 7.118786 4.990473 4.561774 4.567497 4.733066 41 H 4.512757 3.891165 2.721137 3.781800 3.657691 42 H 5.431869 6.152619 5.413148 6.115406 6.038539 43 H 4.442792 5.043031 4.676267 5.094055 5.453802 44 H 2.643460 1.086488 2.182343 2.664886 4.135219 45 H 3.274629 1.087427 2.157134 2.844451 4.210681 46 H 6.176909 4.172754 2.770278 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236140 2.804644 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265300 6.738287 27 C 4.829362 7.190205 6.534543 10.544225 7.368996 28 C 6.072512 8.468567 7.878817 11.887788 8.745109 29 C 6.522275 8.910680 8.509506 12.907531 9.521501 30 C 5.827669 8.132340 7.910470 12.688693 9.048797 31 C 4.498515 6.779370 6.559884 11.431734 7.715897 32 H 7.053430 8.487876 7.718794 10.087095 8.021631 33 H 5.477094 7.190430 7.022127 11.446164 8.014739 34 H 2.480545 4.225108 3.214551 7.094111 3.811792 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667642 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850327 7.106882 6.274638 9.812461 6.928050 42 H 7.579573 9.970449 9.581586 13.930227 10.590079 43 H 6.472315 8.680226 8.600140 13.560191 9.809274 44 H 3.046104 4.663362 4.600728 9.539952 5.745632 45 H 2.628576 3.926642 3.452489 7.857430 4.313122 46 H 2.745297 4.784969 4.142603 8.473578 5.016046 47 H 2.699470 4.527527 4.395824 9.379229 5.559904 48 H 3.427649 5.714223 5.375811 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055595 9.005372 7.893693 6.682497 27 C 8.709639 9.623436 9.377884 8.150414 7.057276 28 C 10.086559 11.005055 10.741858 9.496085 8.423458 29 C 10.820808 11.836198 11.701159 10.515106 9.365095 30 C 10.277851 11.387052 11.412438 10.324436 9.092509 31 C 8.921397 10.049845 10.130366 9.091871 7.832093 32 H 8.938074 9.501634 9.225483 8.337931 7.698458 33 H 8.978848 10.029907 10.219516 9.387458 8.259655 34 H 5.154785 6.032429 5.850375 4.711610 3.528605 35 H 6.801296 8.063396 8.378332 7.512413 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291198 9.093163 8.715182 7.431273 6.435699 42 H 11.895520 12.902293 12.741569 11.536103 10.405666 43 H 10.987078 12.146549 12.256960 11.219071 9.957273 44 H 6.704998 7.876271 8.210070 7.452361 6.204478 45 H 5.303680 6.351532 6.569746 5.802747 4.636792 46 H 6.366116 7.340960 7.213162 6.059865 4.840184 47 H 6.751256 7.895266 8.042097 7.079190 5.778748 48 H 7.782361 8.869581 8.853197 7.735891 6.466301 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153526 5.153279 5.736292 6.288656 6.283325 33 H 3.376213 4.281168 4.708254 4.423095 3.540897 34 H 3.182158 3.591079 4.972835 5.854702 5.615278 35 H 2.708245 3.937501 4.875664 4.947524 4.036205 36 H 7.235173 8.258832 9.530384 9.937286 9.110479 37 H 8.322767 9.153662 10.512749 11.131986 10.466609 38 H 10.034776 10.649466 12.031927 12.830862 12.333500 39 H 8.112814 8.187439 9.485102 10.598491 10.547790 40 H 5.856735 6.111274 7.459374 8.456316 8.280009 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193141 5.171525 5.232058 4.259334 45 H 3.444132 4.433403 5.669318 6.125044 5.452247 46 H 3.359958 3.613388 4.718584 5.486193 5.324558 47 H 3.996695 4.612986 5.524560 5.913842 5.448511 48 H 2.664250 3.040058 3.796815 4.215796 3.950582 31 32 33 34 35 31 C 0.000000 32 H 5.739198 0.000000 33 H 2.919801 4.151888 0.000000 34 H 4.416841 5.368464 5.232415 0.000000 35 H 2.801575 7.009699 4.402312 3.495439 0.000000 36 H 7.760875 9.333899 8.027180 5.261091 5.198824 37 H 9.092231 9.379476 9.047706 5.700480 6.826215 38 H 10.981852 10.316897 10.832717 7.061359 8.935766 39 H 9.387668 8.350529 9.762171 4.972651 8.039955 40 H 7.076339 7.173811 7.733733 2.705616 5.586094 41 H 3.358089 5.071153 4.978598 3.152769 4.414233 42 H 3.376667 6.974670 5.196602 6.903840 5.945103 43 H 2.129151 6.963931 3.774035 6.532880 4.527395 44 H 2.968441 5.152020 2.547920 3.531938 2.452933 45 H 4.131426 4.675689 3.710346 2.390070 3.254254 46 H 4.352822 7.437202 6.381828 2.560850 3.053911 47 H 4.501099 8.582604 6.690332 3.847678 2.510266 48 H 3.199824 7.603767 5.766084 3.659104 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846333 10.142952 7.364177 5.437889 42 H 10.992447 12.210106 13.901702 11.580875 9.477870 43 H 9.605449 11.090987 13.059179 11.496340 9.191066 44 H 5.524089 6.711355 8.681669 7.993101 5.787324 45 H 4.824046 5.490437 7.199775 6.328497 4.282884 46 H 5.802489 6.807025 8.362271 6.283848 3.965553 47 H 5.430542 6.941646 8.820980 7.491665 5.123273 48 H 6.718709 8.074665 9.859145 7.989117 5.622504 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652457 6.241531 4.711627 0.000000 45 H 4.477023 7.181939 6.118737 1.767684 0.000000 46 H 3.374895 6.438143 6.187986 4.650570 4.327995 47 H 4.723718 6.817598 6.074914 4.769188 4.904305 48 H 3.318263 5.105214 4.706130 4.427607 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3188657850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2790230843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1711 1593. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000019 0.000003809 0.000001287 2 9 0.000002236 0.000003212 0.000001488 3 9 -0.000001356 -0.000001130 -0.000000692 4 8 -0.000000519 -0.000001040 -0.000000414 5 7 0.000003097 -0.000000710 0.000000421 6 7 0.000003354 -0.000002691 -0.000000148 7 7 0.000005223 -0.000002105 0.000000442 8 7 -0.000001091 0.000000801 -0.000000171 9 7 -0.000003056 -0.000005911 -0.000002489 10 6 0.000004347 -0.000003033 -0.000000171 11 6 0.000004597 -0.000000753 0.000000710 12 6 0.000002312 0.000000391 0.000000590 13 6 0.000000008 0.000000824 0.000000273 14 6 -0.000000575 0.000002426 0.000000521 15 6 -0.000002752 0.000002576 0.000000309 16 6 -0.000000662 0.000002164 0.000000559 17 6 -0.000000504 0.000002605 0.000000644 18 6 -0.000001060 0.000000927 0.000000349 19 6 -0.000002956 -0.000004580 -0.000002207 20 6 -0.000001458 -0.000000497 -0.000000453 21 6 -0.000000973 -0.000000522 -0.000000253 22 6 -0.000001378 -0.000001910 -0.000000935 23 6 -0.000002205 -0.000003362 -0.000001415 24 6 -0.000002759 -0.000003303 -0.000001558 25 6 -0.000002134 -0.000002016 -0.000001105 26 6 0.000000430 0.000000852 0.000000313 27 6 -0.000000610 -0.000000265 -0.000000077 28 6 -0.000000616 0.000000070 -0.000000114 29 6 0.000000496 0.000001245 0.000000455 30 6 0.000001261 0.000002411 0.000001167 31 6 0.000001289 0.000002192 0.000000892 32 1 0.000004649 -0.000004650 -0.000000513 33 1 0.000004959 0.000000887 0.000001271 34 1 -0.000000900 -0.000000766 -0.000000443 35 1 0.000000035 0.000003418 0.000001130 36 1 -0.000000179 0.000002978 0.000000918 37 1 -0.000000282 0.000000562 0.000000109 38 1 -0.000001100 -0.000001863 -0.000000838 39 1 -0.000003401 -0.000004401 -0.000002106 40 1 -0.000002618 -0.000001935 -0.000001180 41 1 -0.000001334 -0.000001231 -0.000000663 42 1 0.000000441 0.000001408 0.000000518 43 1 0.000002095 0.000003429 0.000001519 44 1 0.000002879 0.000001667 0.000001082 45 1 0.000002089 -0.000000010 0.000000429 46 1 -0.000003339 0.000001388 -0.000000244 47 1 -0.000003306 0.000003729 0.000000491 48 1 -0.000002656 0.000002713 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000042 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= -1.96D-11 DEPred=-1.05D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00274 0.00327 0.00374 0.00635 Eigenvalues --- 0.00873 0.01120 0.01379 0.01686 0.01765 Eigenvalues --- 0.01847 0.01879 0.01934 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02233 0.02243 Eigenvalues --- 0.02249 0.02257 0.02265 0.02270 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02322 0.02479 Eigenvalues --- 0.02534 0.02620 0.02804 0.03806 0.04543 Eigenvalues --- 0.04951 0.04998 0.05375 0.05460 0.05603 Eigenvalues --- 0.05703 0.05934 0.06013 0.06482 0.06857 Eigenvalues --- 0.07494 0.08016 0.08326 0.09607 0.12833 Eigenvalues --- 0.15504 0.15738 0.15887 0.15936 0.15978 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16027 0.16118 0.16201 0.16644 0.17308 Eigenvalues --- 0.19071 0.19541 0.20718 0.22033 0.22232 Eigenvalues --- 0.22855 0.23059 0.23170 0.23858 0.24082 Eigenvalues --- 0.24351 0.24407 0.24604 0.24994 0.25017 Eigenvalues --- 0.25052 0.25525 0.25769 0.25905 0.26715 Eigenvalues --- 0.29410 0.29963 0.30683 0.31363 0.31415 Eigenvalues --- 0.33275 0.34224 0.34609 0.34946 0.35031 Eigenvalues --- 0.35093 0.35118 0.35341 0.35848 0.35949 Eigenvalues --- 0.35962 0.35996 0.36027 0.36029 0.36150 Eigenvalues --- 0.36421 0.36437 0.36512 0.36788 0.38169 Eigenvalues --- 0.39039 0.40338 0.41196 0.42201 0.42924 Eigenvalues --- 0.43376 0.43968 0.46101 0.46186 0.46791 Eigenvalues --- 0.47207 0.47422 0.47728 0.48010 0.48412 Eigenvalues --- 0.48867 0.49446 0.50100 0.52484 0.53082 Eigenvalues --- 0.53289 0.53735 0.54704 0.55978 0.60331 Eigenvalues --- 0.64279 0.67315 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.82190862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02032456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 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0.00000 0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12248 0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000020 0.000004 NO Predicted change in Energy=-5.225356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901550 8.100719 6.703125 2 9 0 -1.707153 11.025965 3.033179 3 9 0 2.316928 9.183286 -0.078954 4 8 0 1.179272 8.317557 4.484328 5 7 0 1.080554 11.284233 4.983513 6 7 0 2.361939 11.070326 5.345161 7 7 0 2.167739 13.017926 4.215788 8 7 0 -0.478475 7.325592 6.511438 9 7 0 3.572277 4.011884 12.032567 10 6 0 2.969786 12.137037 4.863621 11 6 0 0.986132 12.441979 4.309041 12 6 0 0.046423 10.312778 5.238645 13 6 0 0.063905 9.133639 4.236211 14 6 0 -1.255960 8.316071 4.393501 15 6 0 -1.256746 7.085928 3.485361 16 6 0 -1.425134 7.892694 5.822011 17 6 0 -2.169897 7.374489 8.070368 18 6 0 -0.876113 7.028295 7.795050 19 6 0 2.818150 4.523502 11.316114 20 6 0 0.069871 6.386680 8.713197 21 6 0 -0.204423 6.282093 10.080706 22 6 0 0.690325 5.670443 10.936743 23 6 0 1.888758 5.153169 10.434653 24 6 0 2.176239 5.255855 9.071112 25 6 0 1.271742 5.867220 8.223100 26 6 0 0.189272 9.631604 2.808900 27 6 0 1.219479 9.178815 1.991258 28 6 0 1.313105 9.636223 0.689997 29 6 0 0.414746 10.538057 0.151299 30 6 0 -0.614918 11.000251 0.959053 31 6 0 -0.705591 10.540998 2.257551 32 1 0 4.028898 12.287480 4.991202 33 1 0 0.050752 12.814633 3.926009 34 1 0 1.005184 7.864204 5.326184 35 1 0 -2.084650 8.969932 4.122696 36 1 0 -2.727064 7.230775 8.979693 37 1 0 -1.118424 6.693204 10.485092 38 1 0 0.472237 5.596004 11.992056 39 1 0 3.102155 4.855582 8.684504 40 1 0 1.487658 5.941710 7.167849 41 1 0 1.940042 8.476328 2.378083 42 1 0 0.523901 10.870651 -0.869997 43 1 0 -1.342569 11.711109 0.596713 44 1 0 -0.908191 10.830494 5.204886 45 1 0 0.196264 9.918746 6.241034 46 1 0 -0.403609 6.452334 3.719988 47 1 0 -2.170060 6.510785 3.625978 48 1 0 -1.192566 7.383733 2.440347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842742 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650075 4.215774 4.781975 0.000000 5 N 5.380426 3.412011 5.618823 3.009999 0.000000 6 N 6.194106 4.680250 5.743167 3.117286 1.348515 7 N 7.487554 4.514561 5.759473 4.810680 2.185649 8 N 2.551247 5.225006 7.395848 2.800232 4.520615 9 N 9.329092 12.572140 13.229068 9.013391 10.430000 10 C 7.358548 5.143808 5.794818 4.235355 2.076258 11 C 6.300179 3.299501 5.625353 4.132660 1.343207 12 C 3.965912 2.906500 5.891333 2.415212 1.441611 13 C 3.993309 2.857417 4.868185 1.404134 2.493409 14 C 2.844065 3.065547 5.789684 2.436926 3.823271 15 C 3.753557 3.991394 5.465747 2.906721 5.033209 16 C 1.731890 4.204105 7.105634 2.958519 4.299312 17 C 1.712331 6.238643 9.477066 4.996599 5.948126 18 C 2.538659 6.272751 8.765810 4.104594 5.463176 19 C 8.172583 11.461562 12.321216 7.984616 9.424890 20 C 3.975885 7.546084 9.495903 4.779372 6.238433 21 C 4.689343 8.627290 10.862450 6.113688 7.256304 22 C 6.060637 9.843568 11.676106 6.991419 8.191939 23 C 6.749771 10.109506 11.267701 6.776658 8.243668 24 C 6.283674 9.210403 9.958324 5.604155 7.365482 25 C 4.971439 7.900743 9.000711 4.471144 6.314706 26 C 5.202094 2.364524 3.614915 2.348164 2.873066 27 C 6.351918 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067412 1.343168 4.019171 4.604812 29 C 7.737239 3.611889 2.346640 4.928514 4.934609 30 C 6.828641 2.344278 3.602020 4.779490 4.376248 31 C 5.526331 1.356437 4.054412 3.668096 3.342691 32 H 8.275914 6.190926 6.186545 4.913000 3.114369 33 H 6.216868 2.662087 5.861908 4.670007 2.126248 34 H 4.149034 4.755142 5.716306 0.971883 3.437979 35 H 2.842793 2.357290 6.088782 3.348068 4.014412 36 H 2.443360 7.127742 10.550508 6.053831 6.848206 37 H 4.411792 8.640047 11.384253 6.627753 7.495360 38 H 6.754911 10.700266 12.727166 8.017028 9.046860 39 H 7.106423 9.650934 9.805293 5.772714 7.688417 40 H 4.913495 7.290539 7.981958 3.597366 5.786156 41 H 6.502930 4.497981 2.584349 2.245049 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894446 43 H 7.263168 2.557091 4.498704 5.743642 5.029688 44 H 3.697280 2.322253 6.405751 3.345378 2.051826 45 H 3.621491 3.890921 6.706741 2.572184 2.056182 46 H 4.225635 4.805104 5.412151 2.562964 5.210228 47 H 3.540029 4.577394 6.403268 3.901182 5.932554 48 H 4.648223 3.725869 4.679937 3.267339 5.181570 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683945 0.000000 9 N 9.798364 12.007645 7.607373 0.000000 10 C 1.318799 1.356072 6.144576 10.852415 0.000000 11 C 2.201777 1.317803 5.759605 11.722095 2.082169 12 C 2.438614 3.586647 3.289195 9.914146 3.466210 13 C 3.203356 4.417490 2.956326 9.966153 4.225895 14 C 4.645511 5.818998 2.463978 10.009657 5.716444 15 C 5.694661 6.888339 3.133733 10.287076 6.728809 16 C 4.966553 6.461941 1.301183 8.865992 6.184519 17 C 6.451628 8.094520 2.300774 7.744592 7.705935 18 C 5.729307 7.612610 1.376286 6.844228 7.034448 19 C 8.872503 11.090216 6.465629 1.159209 9.981161 20 C 6.207559 8.282582 2.455602 5.378171 7.503023 21 C 7.206856 9.240988 3.728762 4.819448 8.460139 22 C 7.951026 10.066751 4.867128 3.501042 9.159454 23 C 7.819180 10.030279 5.070979 2.586522 8.998857 24 C 6.908348 9.155544 4.228859 3.502371 8.104527 25 C 6.045112 8.245845 2.849543 4.821491 7.313007 26 C 3.636348 4.166635 4.412750 11.318216 4.269700 27 C 4.016428 4.537235 5.171992 11.535195 4.479411 28 C 4.982696 4.959588 6.514441 12.860441 5.139825 29 C 5.572349 5.073736 7.181166 13.918530 5.593831 30 C 5.301371 4.735030 6.659633 13.747458 5.421073 31 C 4.384434 4.269179 5.337225 12.509214 4.779889 32 H 2.094159 2.144465 6.873708 10.875422 1.077325 33 H 3.224622 2.146377 6.090492 12.474206 3.139906 34 H 3.481431 5.398644 1.973873 8.148983 4.725540 35 H 5.067369 5.871774 3.315078 10.915545 6.010561 36 H 7.338251 8.952374 3.340273 7.704738 8.571321 37 H 7.595460 9.492373 4.074233 5.620216 8.828913 38 H 8.815917 10.882555 5.825162 3.481569 9.991869 39 H 7.093812 9.352347 4.862517 3.484591 8.224126 40 H 5.512646 7.697402 2.492325 5.633413 6.774087 41 H 3.963632 4.904601 4.925245 10.761251 4.543024 42 H 6.484323 5.760052 8.249714 14.926870 6.360854 43 H 6.056545 5.208429 7.413730 14.636002 6.081474 44 H 3.281912 3.901860 3.765113 10.638857 4.106363 45 H 2.611298 4.194431 2.693109 8.934782 3.809266 46 H 5.622748 7.068567 2.925812 9.532179 6.708467 47 H 6.654624 7.842656 3.442564 10.482828 7.720394 48 H 5.887565 6.796173 4.133653 11.228704 6.766929 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435247 1.547756 0.000000 14 C 4.696513 2.529291 1.560514 0.000000 15 C 5.864830 3.896770 2.549709 1.529042 0.000000 16 C 5.366496 2.891816 2.504384 1.499502 2.477732 17 C 7.056030 4.643735 4.773388 3.903999 4.683951 18 C 6.702850 4.263110 4.240453 3.656936 4.326848 19 C 10.731153 8.839334 8.886183 8.882822 9.191925 20 C 7.543393 5.242834 5.252544 4.913263 5.438669 21 C 8.524889 6.305149 6.508566 6.130831 6.726968 22 C 9.479854 7.377954 7.568570 7.321296 7.830566 23 C 9.563713 7.550779 7.589131 7.509242 7.869079 24 C 8.702531 6.693010 6.547933 6.559341 6.806994 25 C 7.656951 5.492847 5.293736 5.201152 5.506784 26 C 3.283842 2.527462 1.516873 2.516005 3.004835 27 C 4.009340 3.634206 2.525313 3.555685 3.569903 28 C 4.590932 4.769948 3.793247 4.696684 4.574079 29 C 4.608494 5.105634 4.333819 5.071958 5.082032 30 C 3.983009 4.384621 3.832076 4.405814 4.702776 31 C 3.268680 3.082942 2.547132 3.132968 3.707937 32 H 3.122121 4.452053 5.122294 6.637700 7.567148 33 H 1.077275 2.825298 3.694065 4.707771 5.892519 34 H 4.689453 2.631046 1.919768 2.487339 3.018388 35 H 4.638915 2.755004 2.157771 1.089769 2.154320 36 H 7.922087 5.584480 5.823317 4.937121 5.689507 37 H 8.696044 6.479459 6.811911 6.305560 7.012103 38 H 10.303407 8.248505 8.534326 8.253694 8.807560 39 H 9.009753 7.140898 6.878956 7.027151 7.141816 40 H 7.118835 4.990513 4.561796 4.567498 4.733044 41 H 4.512752 3.891164 2.721137 3.781802 3.657695 42 H 5.431865 6.152619 5.413148 6.115407 6.038541 43 H 4.442792 5.043031 4.676267 5.094054 5.453802 44 H 2.643460 1.086488 2.182343 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844451 4.210680 46 H 6.176909 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687072 3.498907 2.164192 1.088442 48 H 5.815892 4.236139 2.804643 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398662 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192196 5.724854 10.265301 6.738287 27 C 4.829363 7.190204 6.534542 10.544222 7.368994 28 C 6.072512 8.468566 7.878816 11.887785 8.745107 29 C 6.522275 8.910678 8.509505 12.907529 9.521500 30 C 5.827668 8.132337 7.910468 12.688694 9.048797 31 C 4.498514 6.779367 6.559882 11.431736 7.715897 32 H 7.053428 8.487862 7.718790 10.087109 8.021632 33 H 5.477092 7.190421 7.022127 11.446178 8.014744 34 H 2.480545 4.225105 3.214549 7.094110 3.811791 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824642 2.720412 2.721640 4.571085 2.155369 38 H 6.851588 5.052081 4.635123 2.666546 3.396761 39 H 6.157455 5.875082 4.619354 2.667641 3.397032 40 H 3.755260 4.030522 2.676091 4.581443 2.143879 41 H 4.850328 7.106881 6.274637 9.812457 6.928047 42 H 7.579573 9.970447 9.581586 13.930226 10.590078 43 H 6.472314 8.680223 8.600139 13.560193 9.809274 44 H 3.046103 4.663353 4.600728 9.539962 5.745637 45 H 2.628573 3.926630 3.452486 7.857441 4.313126 46 H 2.745296 4.784971 4.142598 8.473562 5.016037 47 H 2.699472 4.527536 4.395825 9.379218 5.559900 48 H 3.427650 5.714228 5.375809 10.151158 6.475840 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015820 9.055588 9.005373 7.893701 6.682506 27 C 8.709630 9.623428 9.377882 8.150419 7.057283 28 C 10.086550 11.005047 10.741856 9.496090 8.423464 29 C 10.820800 11.836190 11.701158 10.515112 9.365102 30 C 10.277844 11.387045 11.412439 10.324444 9.092518 31 C 8.921390 10.049839 10.130367 9.091881 7.832102 32 H 8.938049 9.501615 9.225494 8.337971 7.698494 33 H 8.978835 10.029900 10.219528 9.387486 8.259683 34 H 5.154775 6.032421 5.850374 4.711618 3.528615 35 H 6.801295 8.063395 8.378332 7.512414 6.140481 36 H 2.911347 4.235944 5.266798 5.286874 4.292104 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291188 9.093154 8.715178 7.431277 6.435705 42 H 11.895512 12.902285 12.741568 11.536109 10.405672 43 H 10.987070 12.146544 12.256962 11.219080 9.957281 44 H 6.704988 7.876266 8.210080 7.452383 6.204500 45 H 5.303666 6.351524 6.569756 5.802775 4.636820 46 H 6.366112 7.340953 7.213147 6.059844 4.840163 47 H 6.751262 7.895268 8.042088 7.079170 5.778729 48 H 7.782360 8.869576 8.853186 7.735875 6.466287 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153528 5.153280 5.736293 6.288659 6.283328 33 H 3.376210 4.281163 4.708248 4.423090 3.540893 34 H 3.182158 3.591079 4.972835 5.854702 5.615278 35 H 2.708245 3.937502 4.875664 4.947524 4.036204 36 H 7.235169 8.258830 9.530383 9.937284 9.110476 37 H 8.322751 9.153647 10.512734 11.131971 10.466594 38 H 10.034764 10.649454 12.031915 12.830850 12.333489 39 H 8.112829 8.187450 9.485113 10.598503 10.547804 40 H 5.856753 6.111290 7.459388 8.456330 8.280025 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895256 4.193140 5.171523 5.232057 4.259333 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359962 3.613394 4.718591 5.486199 5.324562 47 H 3.996695 4.612988 5.524562 5.913843 5.448510 48 H 2.664250 3.040059 3.796817 4.215798 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739201 0.000000 33 H 2.919798 4.151888 0.000000 34 H 4.416841 5.368466 5.232416 0.000000 35 H 2.801574 7.009700 4.402312 3.495439 0.000000 36 H 7.760871 9.333881 8.027170 5.261087 5.198825 37 H 9.092215 9.379428 9.047676 5.700464 6.826212 38 H 10.981841 10.316862 10.832699 7.061347 8.935765 39 H 9.387684 8.350595 9.762214 4.972666 8.039957 40 H 7.076356 7.173875 7.733776 2.705642 5.586096 41 H 3.358089 5.071153 4.978592 3.152769 4.414235 42 H 3.376667 6.974673 5.196596 6.903840 5.945104 43 H 2.129151 6.963935 3.774032 6.532880 4.527394 44 H 2.968440 5.152020 2.547921 3.531939 2.452933 45 H 4.131426 4.675689 3.710347 2.390073 3.254254 46 H 4.352825 7.437205 6.381828 2.560847 3.053911 47 H 4.501097 8.582606 6.690330 3.847677 2.510265 48 H 3.199825 7.603768 5.766082 3.659100 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267803 0.000000 38 H 4.688532 2.450508 0.000000 39 H 6.301465 4.942899 4.290058 0.000000 40 H 4.765327 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846318 10.142939 7.364187 5.437904 42 H 10.992446 12.210092 13.901690 11.580887 9.477883 43 H 9.605445 11.090972 13.059169 11.496355 9.191082 44 H 5.524079 6.711330 8.681656 7.993134 5.787359 45 H 4.824032 5.490405 7.199758 6.328537 4.282931 46 H 5.802491 6.807026 8.362267 6.283821 3.965523 47 H 5.430552 6.941661 8.820988 7.491637 5.123241 48 H 6.718715 8.074667 9.859143 7.989097 5.622483 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652455 6.241530 4.711626 0.000000 45 H 4.477022 7.181938 6.118737 1.767684 0.000000 46 H 3.374902 6.438149 6.187989 4.650570 4.327994 47 H 4.723721 6.817599 6.074912 4.769187 4.904305 48 H 3.318264 5.105217 4.706132 4.427607 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189731876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791304834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000007 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2038 1009. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000180 0.000003836 0.000001230 2 9 0.000002237 0.000003261 0.000001500 3 9 -0.000001414 -0.000001111 -0.000000637 4 8 -0.000000573 -0.000000957 -0.000000385 5 7 0.000003366 -0.000000883 0.000000417 6 7 0.000003260 -0.000002536 -0.000000095 7 7 0.000005351 -0.000001956 0.000000471 8 7 -0.000001202 0.000000840 0.000000025 9 7 -0.000003126 -0.000005856 -0.000002517 10 6 0.000004308 -0.000003279 -0.000000249 11 6 0.000004524 -0.000000624 0.000000781 12 6 0.000002239 0.000000407 0.000000569 13 6 0.000000134 0.000000672 0.000000354 14 6 -0.000000636 0.000002363 0.000000543 15 6 -0.000002669 0.000002576 0.000000315 16 6 -0.000000430 0.000002049 0.000000732 17 6 -0.000000417 0.000002557 0.000000702 18 6 -0.000000887 0.000000932 -0.000000007 19 6 -0.000002701 -0.000004756 -0.000002033 20 6 -0.000001432 -0.000000519 -0.000000482 21 6 -0.000001014 -0.000000501 -0.000000374 22 6 -0.000001471 -0.000001893 -0.000000890 23 6 -0.000002255 -0.000003314 -0.000001490 24 6 -0.000002743 -0.000003260 -0.000001660 25 6 -0.000002269 -0.000001930 -0.000001103 26 6 0.000000376 0.000000836 0.000000427 27 6 -0.000000463 -0.000000311 -0.000000224 28 6 -0.000000597 0.000000070 -0.000000173 29 6 0.000000467 0.000001256 0.000000503 30 6 0.000001370 0.000002393 0.000001022 31 6 0.000001126 0.000002307 0.000000863 32 1 0.000004642 -0.000004628 -0.000000536 33 1 0.000004869 0.000000846 0.000001243 34 1 -0.000000920 -0.000000783 -0.000000474 35 1 -0.000000009 0.000003469 0.000001091 36 1 -0.000000230 0.000003007 0.000000946 37 1 -0.000000307 0.000000529 0.000000116 38 1 -0.000001107 -0.000001897 -0.000000801 39 1 -0.000003377 -0.000004382 -0.000002091 40 1 -0.000002614 -0.000001912 -0.000001116 41 1 -0.000001331 -0.000001259 -0.000000659 42 1 0.000000427 0.000001402 0.000000559 43 1 0.000002113 0.000003417 0.000001536 44 1 0.000002828 0.000001674 0.000001091 45 1 0.000002111 -0.000000022 0.000000413 46 1 -0.000003362 0.000001409 -0.000000237 47 1 -0.000003333 0.000003711 0.000000498 48 1 -0.000002680 0.000002748 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000042 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= 7.73D-12 DEPred=-5.23D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00224 0.00338 0.00350 0.00637 Eigenvalues --- 0.00875 0.01128 0.01389 0.01687 0.01766 Eigenvalues --- 0.01847 0.01893 0.01934 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02236 0.02243 Eigenvalues --- 0.02249 0.02257 0.02266 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02317 0.02322 0.02493 Eigenvalues --- 0.02534 0.02627 0.02814 0.03806 0.04550 Eigenvalues --- 0.04966 0.05022 0.05384 0.05466 0.05610 Eigenvalues --- 0.05703 0.05911 0.06056 0.06487 0.06907 Eigenvalues --- 0.07505 0.08113 0.08355 0.09618 0.12841 Eigenvalues --- 0.15521 0.15735 0.15886 0.15930 0.15979 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16028 0.16119 0.16190 0.16625 0.17351 Eigenvalues --- 0.19078 0.19512 0.20847 0.22032 0.22205 Eigenvalues --- 0.22864 0.23022 0.23202 0.23860 0.24084 Eigenvalues --- 0.24399 0.24415 0.24605 0.24994 0.25011 Eigenvalues --- 0.25062 0.25545 0.25766 0.25944 0.26758 Eigenvalues --- 0.29412 0.29985 0.30696 0.31489 0.31520 Eigenvalues --- 0.33276 0.34183 0.34629 0.34947 0.35033 Eigenvalues --- 0.35093 0.35137 0.35343 0.35851 0.35949 Eigenvalues --- 0.35969 0.35997 0.36028 0.36029 0.36151 Eigenvalues --- 0.36429 0.36433 0.36518 0.36801 0.38169 Eigenvalues --- 0.39056 0.40364 0.41235 0.42213 0.42919 Eigenvalues --- 0.43338 0.44084 0.46109 0.46194 0.46823 Eigenvalues --- 0.47226 0.47450 0.47821 0.48047 0.48493 Eigenvalues --- 0.48863 0.49586 0.50098 0.52616 0.53009 Eigenvalues --- 0.53300 0.53766 0.54724 0.55921 0.60333 Eigenvalues --- 0.64301 0.67345 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=-3.65099671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86117933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.419089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901571 8.100672 6.703109 2 9 0 -1.707134 11.025989 3.033203 3 9 0 2.316896 9.183272 -0.078974 4 8 0 1.179263 8.317530 4.484310 5 7 0 1.080584 11.284210 4.983509 6 7 0 2.361975 11.070280 5.345120 7 7 0 2.167771 13.017904 4.215790 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572292 4.011955 12.032599 10 6 0 2.969823 12.136992 4.863583 11 6 0 0.986159 12.441971 4.309064 12 6 0 0.046447 10.312763 5.238649 13 6 0 0.063906 9.133629 4.236208 14 6 0 -1.255969 8.316077 4.393502 15 6 0 -1.256777 7.085941 3.485353 16 6 0 -1.425139 7.892690 5.822010 17 6 0 -2.169918 7.374445 8.070352 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818162 4.523556 11.316138 20 6 0 0.069866 6.386681 8.713199 21 6 0 -0.204467 6.282029 10.080695 22 6 0 0.690287 5.670396 10.936739 23 6 0 1.888764 5.153204 10.434669 24 6 0 2.176282 5.255955 9.071142 25 6 0 1.271779 5.867302 8.223123 26 6 0 0.189268 9.631601 2.808899 27 6 0 1.219462 9.178803 1.991246 28 6 0 1.313085 9.636219 0.689988 29 6 0 0.414736 10.538070 0.151303 30 6 0 -0.614915 11.000274 0.959068 31 6 0 -0.705585 10.541013 2.257564 32 1 0 4.028941 12.287418 4.991138 33 1 0 0.050772 12.814644 3.926064 34 1 0 1.005180 7.864184 5.326171 35 1 0 -2.084652 8.969951 4.122709 36 1 0 -2.727091 7.230715 8.979670 37 1 0 -1.118503 6.693073 10.485068 38 1 0 0.472168 5.595906 11.992042 39 1 0 3.102232 4.855746 8.684547 40 1 0 1.487727 5.941841 7.167882 41 1 0 1.940018 8.476302 2.378060 42 1 0 0.523888 10.870670 -0.869992 43 1 0 -1.342558 11.711146 0.596739 44 1 0 -0.908162 10.830489 5.204903 45 1 0 0.196295 9.918724 6.241034 46 1 0 -0.403645 6.452336 3.719965 47 1 0 -2.170097 6.510808 3.625974 48 1 0 -1.192606 7.383755 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842765 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781974 0.000000 5 N 5.380474 3.412000 5.618820 3.010004 0.000000 6 N 6.194161 4.680232 5.743137 3.117280 1.348515 7 N 7.487600 4.514546 5.759482 4.810693 2.185649 8 N 2.551247 5.224999 7.395851 2.800230 4.520601 9 N 9.329093 12.572118 13.229086 9.013391 10.429956 10 C 7.358601 5.143787 5.794794 4.235356 2.076258 11 C 6.300220 3.299493 5.625376 4.132677 1.343207 12 C 3.965956 2.906498 5.891332 2.415213 1.441611 13 C 3.993326 2.857417 4.868185 1.404134 2.493409 14 C 2.844062 3.065549 5.789683 2.436925 3.823271 15 C 3.753529 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204108 7.105634 2.958520 4.299318 17 C 1.712331 6.238655 9.477070 4.996611 5.948161 18 C 2.538659 6.272750 8.765816 4.104600 5.463183 19 C 8.172585 11.461542 12.321233 7.984616 9.424850 20 C 3.975885 7.546076 9.495913 4.779376 6.238424 21 C 4.689341 8.627300 10.862474 6.113714 7.256340 22 C 6.060636 9.843571 11.676132 6.991441 8.191958 23 C 6.749772 10.109490 11.267716 6.776660 8.243636 24 C 6.283676 9.210370 9.958323 5.604133 7.365402 25 C 4.971443 7.900712 9.000707 4.471118 6.314629 26 C 5.202106 2.364524 3.614915 2.348164 2.873062 27 C 6.351923 3.614241 2.343116 2.637949 3.661374 28 C 7.501924 4.067412 1.343168 4.019170 4.604807 29 C 7.737245 3.611890 2.346640 4.928514 4.934601 30 C 6.828653 2.344278 3.602019 4.779490 4.376238 31 C 5.526346 1.356436 4.054412 3.668096 3.342681 32 H 8.275971 6.190902 6.186505 4.912998 3.114369 33 H 6.216900 2.662090 5.861954 4.670029 2.126248 34 H 4.149046 4.755140 5.716308 0.971883 3.437976 35 H 2.842792 2.357294 6.088782 3.348067 4.014410 36 H 2.443358 7.127755 10.550513 6.053844 6.848249 37 H 4.411789 8.640077 11.384289 6.627796 7.495443 38 H 6.754908 10.700279 12.727201 8.017061 9.046906 39 H 7.106427 9.650886 9.805281 5.772673 7.688296 40 H 4.913502 7.290491 7.981936 3.597305 5.786031 41 H 6.502933 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967963 5.894437 43 H 7.263181 2.557091 4.498704 5.743642 5.029676 44 H 3.697324 2.322253 6.405753 3.345379 2.051825 45 H 3.621547 3.890920 6.706739 2.572184 2.056183 46 H 4.225612 4.805104 5.412142 2.562961 5.210228 47 H 3.539984 4.577399 6.403265 3.901179 5.932554 48 H 4.648197 3.725869 4.679937 3.267340 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683933 0.000000 9 N 9.798326 12.007594 7.607376 0.000000 10 C 1.318799 1.356072 6.144566 10.852372 0.000000 11 C 2.201777 1.317803 5.759590 11.722042 2.082169 12 C 2.438614 3.586648 3.289177 9.914107 3.466210 13 C 3.203346 4.417495 2.956320 9.966144 4.225890 14 C 4.645507 5.818999 2.463981 10.009663 5.716440 15 C 5.694652 6.888342 3.133752 10.287114 6.728802 16 C 4.966562 6.461947 1.301183 8.865994 6.184527 17 C 6.451678 8.094555 2.300774 7.744593 7.705982 18 C 5.729325 7.612617 1.376286 6.844230 7.034465 19 C 8.872472 11.090171 6.465632 1.159209 9.981126 20 C 6.207562 8.282573 2.455603 5.378172 7.503024 21 C 7.206916 9.241030 3.728766 4.819448 8.460199 22 C 7.951068 10.066776 4.867132 3.501041 9.159496 23 C 7.819157 10.030244 5.070981 2.586522 8.998832 24 C 6.908263 9.155455 4.228859 3.502372 8.104438 25 C 6.045032 8.245764 2.849541 4.821492 7.312925 26 C 3.636326 4.166636 4.412747 11.318211 4.269683 27 C 4.016403 4.537244 5.171993 11.535202 4.479393 28 C 4.982666 4.959593 6.514443 12.860450 5.139799 29 C 5.572317 5.073732 7.181166 13.918532 5.593800 30 C 5.301342 4.735019 6.659631 13.747450 5.421043 31 C 4.384410 4.269169 5.337221 12.509203 4.779865 32 H 2.094159 2.144465 6.873701 10.875385 1.077325 33 H 3.224622 2.146378 6.090475 12.474148 3.139907 34 H 3.481423 5.398647 1.973873 8.148982 4.725536 35 H 5.067363 5.871770 3.315076 10.915544 6.010554 36 H 7.338311 8.952418 3.340273 7.704740 8.571380 37 H 7.595573 9.492467 4.074240 5.620214 8.829029 38 H 8.815992 10.882611 5.825166 3.481568 9.991947 39 H 7.093673 9.352210 4.862515 3.484593 8.223980 40 H 5.512500 7.697270 2.492320 5.633413 6.773942 41 H 3.963612 4.904617 4.925249 10.761266 4.543013 42 H 6.484290 5.760047 8.249715 14.926874 6.360821 43 H 6.056517 5.208412 7.413727 14.635990 6.081442 44 H 3.281914 3.901858 3.765091 10.638811 4.106363 45 H 2.611305 4.194430 2.693089 8.934736 3.809271 46 H 5.622739 7.068571 2.925838 9.532231 6.708461 47 H 6.654617 7.842658 3.442584 10.482874 7.720389 48 H 5.887552 6.796175 4.133670 11.228745 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547756 0.000000 14 C 4.696517 2.529291 1.560513 0.000000 15 C 5.864838 3.896770 2.549708 1.529042 0.000000 16 C 5.366500 2.891821 2.504386 1.499503 2.477732 17 C 7.056057 4.643763 4.773401 3.903998 4.683938 18 C 6.702850 4.263111 4.240456 3.656938 4.326855 19 C 10.731105 8.839298 8.886175 8.882828 9.191961 20 C 7.543377 5.242820 5.252542 4.913266 5.438687 21 C 8.524917 6.305171 6.508585 6.130837 6.726974 22 C 9.479865 7.377962 7.568583 7.321303 7.830580 23 C 9.563674 7.550748 7.589124 7.509247 7.869110 24 C 8.702448 6.692944 6.547905 6.559344 6.807039 25 C 7.656874 5.492781 5.293707 5.201154 5.506827 26 C 3.283856 2.527462 1.516873 2.516005 3.004833 27 C 4.009361 3.634206 2.525313 3.555684 3.569900 28 C 4.590952 4.769947 3.793247 4.696683 4.574076 29 C 4.608507 5.105633 4.333819 5.071959 5.082031 30 C 3.983014 4.384619 3.832076 4.405815 4.702776 31 C 3.268683 3.082940 2.547132 3.132970 3.707938 32 H 3.122121 4.452054 5.122286 6.637694 7.567137 33 H 1.077275 2.825298 3.694081 4.707779 5.892533 34 H 4.689457 2.631039 1.919767 2.487342 3.018398 35 H 4.638915 2.755005 2.157771 1.089770 2.154319 36 H 7.922120 5.584512 5.823330 4.937119 5.689491 37 H 8.696117 6.479520 6.811949 6.305570 7.012095 38 H 10.303444 8.248533 8.534349 8.253702 8.807566 39 H 9.009630 7.140803 6.878912 7.027152 7.141874 40 H 7.118715 4.990409 4.561741 4.567498 4.733106 41 H 4.512777 3.891165 2.721138 3.781800 3.657691 42 H 5.431878 6.152617 5.413148 6.115407 6.038540 43 H 4.442790 5.043029 4.676267 5.094056 5.453803 44 H 2.643455 1.086488 2.182343 2.664884 4.135217 45 H 3.274625 1.087427 2.157135 2.844455 4.210684 46 H 6.176918 4.172754 2.770278 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804643 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520821 4.937513 3.753230 2.447126 2.417365 25 C 4.140158 3.760332 2.478832 3.709945 1.398043 26 C 3.835226 6.192205 5.724857 10.265297 6.738288 27 C 4.829363 7.190210 6.534547 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745113 29 C 6.522276 8.910684 8.509509 12.907531 9.521503 30 C 5.827670 8.132345 7.910471 12.688687 9.048796 31 C 4.498516 6.779376 6.559884 11.431725 7.715894 32 H 7.053437 8.487916 7.718813 10.087079 8.021640 33 H 5.477094 7.190435 7.022119 11.446125 8.014720 34 H 2.480548 4.225117 3.214557 7.094110 3.811795 35 H 2.117327 4.258732 4.326278 9.775144 5.691031 36 H 3.479096 1.076086 2.206898 6.598304 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157454 5.875087 4.619354 2.667642 3.397032 40 H 3.755259 4.030529 2.676093 4.581443 2.143879 41 H 4.850328 7.106888 6.274644 9.812471 6.928057 42 H 7.579575 9.970453 9.581589 13.930230 10.590082 43 H 6.472317 8.680230 8.600140 13.560183 9.809271 44 H 3.046103 4.663375 4.600722 9.539920 5.745616 45 H 2.628582 3.926668 3.452490 7.857398 4.313109 46 H 2.745298 4.784963 4.142612 8.473611 5.016065 47 H 2.699469 4.527512 4.395829 9.379260 5.559919 48 H 3.427649 5.714216 5.375816 10.151196 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382392 0.000000 26 C 8.015839 9.055603 9.005370 7.893680 6.682484 27 C 8.709653 9.623449 9.377888 8.150408 7.057270 28 C 10.086572 11.005068 10.741864 9.496081 8.423453 29 C 10.820819 11.836207 11.701160 10.515099 9.365088 30 C 10.277859 11.387057 11.412434 10.324423 9.092497 31 C 8.921404 10.049848 10.130359 9.091856 7.832078 32 H 8.938122 9.501671 9.225475 8.337880 7.698412 33 H 8.978847 10.029897 10.219482 9.387406 8.259609 34 H 5.154800 6.032440 5.850375 4.711597 3.528589 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911339 4.235940 5.266801 5.286881 4.292112 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291215 9.093180 8.715191 7.431272 6.435696 42 H 11.895531 12.902303 12.741572 11.536098 10.405660 43 H 10.987083 12.146552 12.256954 11.219056 9.957259 44 H 6.705000 7.876264 8.210043 7.452316 6.204435 45 H 5.303693 6.351532 6.569718 5.802695 4.636741 46 H 6.366126 7.340977 7.213191 6.059905 4.840221 47 H 6.751257 7.895275 8.042125 7.079232 5.778788 48 H 7.782368 8.869593 8.853219 7.735921 6.466328 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153252 5.736255 6.288616 6.283289 33 H 3.376240 4.281203 4.708291 4.423130 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615279 35 H 2.708245 3.937502 4.875664 4.947525 4.036206 36 H 7.235180 8.258837 9.530389 9.937291 9.110484 37 H 8.322787 9.153684 10.512769 11.132004 10.466626 38 H 10.034789 10.649484 12.031945 12.830876 12.333510 39 H 8.112792 8.187425 9.485091 10.598476 10.547769 40 H 5.856710 6.111255 7.459359 8.456300 8.279988 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895258 4.193142 5.171525 5.232059 4.259335 45 H 3.444131 4.433402 5.669316 6.125042 5.452245 46 H 3.359957 3.613387 4.718584 5.486193 5.324559 47 H 3.996695 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040058 3.796816 4.215797 3.950583 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368461 5.232423 0.000000 35 H 2.801576 7.009692 4.402314 3.495440 0.000000 36 H 7.760882 9.333949 8.027187 5.261101 5.198822 37 H 9.092248 9.379560 9.047728 5.700504 6.826216 38 H 10.981861 10.316958 10.832717 7.061376 8.935766 39 H 9.387644 8.350438 9.762102 4.972627 8.039952 40 H 7.076314 7.173725 7.733669 2.705578 5.586092 41 H 3.358089 5.071132 4.978632 3.152772 4.414234 42 H 3.376667 6.974626 5.196635 6.903842 5.945105 43 H 2.129151 6.963895 3.774054 6.532880 4.527396 44 H 2.968441 5.152021 2.547913 3.531932 2.452932 45 H 4.131425 4.675695 3.710340 2.390063 3.254258 46 H 4.352823 7.437195 6.381844 2.560859 3.053911 47 H 4.501100 8.582597 6.690342 3.847685 2.510266 48 H 3.199825 7.603751 5.766101 3.659111 2.478332 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301475 4.942899 4.290057 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180138 8.846357 10.142974 7.364167 5.437872 42 H 10.992451 12.210124 13.901717 11.580863 9.477855 43 H 9.605454 11.091001 13.059186 11.496318 9.191045 44 H 5.524106 6.711378 8.681672 7.993043 5.787265 45 H 4.824076 5.490477 7.199788 6.328426 4.282807 46 H 5.802480 6.807025 8.362283 6.283897 3.965605 47 H 5.430523 6.941631 8.820981 7.491719 5.123330 48 H 6.718699 8.074663 9.859153 7.989155 5.622539 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241532 4.711628 0.000000 45 H 4.477022 7.181936 6.118735 1.767684 0.000000 46 H 3.374893 6.438143 6.187987 4.650569 4.327998 47 H 4.723717 6.817599 6.074916 4.769187 4.904309 48 H 3.318263 5.105215 4.706131 4.427606 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189616479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791189486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -0.000021 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1386 186. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000021 0.000004020 0.000001297 2 9 0.000002220 0.000003209 0.000001517 3 9 -0.000001485 -0.000001085 -0.000000600 4 8 -0.000000446 -0.000000986 -0.000000350 5 7 0.000002839 -0.000000730 0.000000853 6 7 0.000003464 -0.000002885 -0.000000568 7 7 0.000005104 -0.000002173 0.000000438 8 7 -0.000001102 0.000000834 0.000000023 9 7 -0.000003035 -0.000005946 -0.000002498 10 6 0.000004311 -0.000002782 0.000000113 11 6 0.000004769 -0.000000869 0.000000284 12 6 0.000002312 0.000000564 0.000000655 13 6 0.000000041 0.000000816 0.000000415 14 6 -0.000000469 0.000002520 0.000000517 15 6 -0.000002785 0.000002460 0.000000241 16 6 -0.000000892 0.000002038 0.000000533 17 6 -0.000000377 0.000002466 0.000000689 18 6 -0.000000992 0.000000944 0.000000234 19 6 -0.000002941 -0.000004576 -0.000002138 20 6 -0.000001516 -0.000000441 -0.000000455 21 6 -0.000000946 -0.000000544 -0.000000251 22 6 -0.000001521 -0.000001808 -0.000000896 23 6 -0.000002177 -0.000003371 -0.000001419 24 6 -0.000002839 -0.000003262 -0.000001761 25 6 -0.000002071 -0.000002053 -0.000001087 26 6 0.000000414 0.000000867 0.000000287 27 6 -0.000000609 -0.000000296 -0.000000043 28 6 -0.000000499 0.000000080 -0.000000408 29 6 0.000000486 0.000001224 0.000000557 30 6 0.000001275 0.000002399 0.000001208 31 6 0.000001275 0.000002192 0.000000722 32 1 0.000004663 -0.000004668 -0.000000495 33 1 0.000005013 0.000000924 0.000001318 34 1 -0.000000919 -0.000000761 -0.000000506 35 1 0.000000018 0.000003427 0.000001113 36 1 -0.000000192 0.000002932 0.000000919 37 1 -0.000000268 0.000000566 0.000000119 38 1 -0.000001098 -0.000001873 -0.000000819 39 1 -0.000003359 -0.000004422 -0.000002104 40 1 -0.000002614 -0.000001963 -0.000001135 41 1 -0.000001344 -0.000001228 -0.000000611 42 1 0.000000458 0.000001402 0.000000522 43 1 0.000002095 0.000003430 0.000001525 44 1 0.000002941 0.000001623 0.000001132 45 1 0.000002094 -0.000000073 0.000000392 46 1 -0.000003348 0.000001412 -0.000000250 47 1 -0.000003289 0.000003752 0.000000500 48 1 -0.000002639 0.000002693 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005946 RMS 0.000002045 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 0.000000068 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= 9.55D-12 DEPred=-2.42D-11 R=-3.95D-01 Trust test=-3.95D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00243 0.00323 0.00355 0.00633 Eigenvalues --- 0.00868 0.01124 0.01381 0.01686 0.01769 Eigenvalues --- 0.01849 0.01882 0.01932 0.02113 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02234 0.02242 Eigenvalues --- 0.02250 0.02257 0.02268 0.02270 0.02282 Eigenvalues --- 0.02298 0.02310 0.02317 0.02323 0.02489 Eigenvalues --- 0.02537 0.02629 0.02817 0.03804 0.04549 Eigenvalues --- 0.04966 0.05005 0.05395 0.05436 0.05603 Eigenvalues --- 0.05703 0.05946 0.06025 0.06493 0.06859 Eigenvalues --- 0.07515 0.08005 0.08307 0.09618 0.12840 Eigenvalues --- 0.15522 0.15755 0.15863 0.15905 0.15979 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16005 Eigenvalues --- 0.16029 0.16122 0.16161 0.16665 0.17344 Eigenvalues --- 0.19067 0.19478 0.20777 0.22038 0.22214 Eigenvalues --- 0.22838 0.23011 0.23148 0.23862 0.24091 Eigenvalues --- 0.24398 0.24421 0.24609 0.24992 0.25008 Eigenvalues --- 0.25057 0.25568 0.25756 0.25854 0.26813 Eigenvalues --- 0.29425 0.29939 0.30705 0.31289 0.31601 Eigenvalues --- 0.33330 0.34261 0.34601 0.34948 0.35031 Eigenvalues --- 0.35093 0.35132 0.35340 0.35850 0.35949 Eigenvalues --- 0.35960 0.35997 0.36026 0.36030 0.36148 Eigenvalues --- 0.36431 0.36440 0.36513 0.36822 0.38179 Eigenvalues --- 0.39103 0.40330 0.41186 0.42217 0.42920 Eigenvalues --- 0.43339 0.43998 0.46107 0.46221 0.46803 Eigenvalues --- 0.47216 0.47462 0.47778 0.48027 0.48457 Eigenvalues --- 0.48866 0.49407 0.50108 0.52555 0.53023 Eigenvalues --- 0.53308 0.53773 0.54677 0.55895 0.60339 Eigenvalues --- 0.64039 0.67379 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.54852221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02537350D-03 Quartic linear search produced a step of -0.61654. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 -0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 -0.00000 0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 -0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 -0.00000 0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 0.00000 -0.00000 0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24756 -0.00000 -0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 -0.00000 0.00000 1.98941 A46 2.08539 0.00000 -0.00000 0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10839 0.00000 -0.00000 0.00000 -0.00000 2.10839 A52 2.09817 0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A60 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 -0.00000 0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 -0.00000 0.00000 2.07445 A74 2.13968 -0.00000 -0.00000 0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 -0.00000 0.00000 2.08337 A81 2.07430 -0.00000 -0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 0.00001 -0.00000 0.00000 3.13345 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00001 0.00000 0.00001 1.22899 D6 -0.86699 -0.00000 0.00001 0.00000 0.00001 -0.86698 D7 -2.94915 0.00000 0.00001 0.00000 0.00001 -2.94914 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 -0.00000 0.00000 3.07642 D10 -0.00825 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 -0.00000 0.00000 0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00000 0.00000 0.08102 D14 -1.35971 0.00000 -0.00001 0.00000 -0.00001 -1.35972 D15 2.78517 0.00000 -0.00001 0.00000 -0.00001 2.78516 D16 0.73745 0.00000 -0.00001 -0.00000 -0.00001 0.73743 D17 1.69609 -0.00000 -0.00001 -0.00000 -0.00001 1.69607 D18 -0.44221 -0.00000 -0.00001 -0.00000 -0.00002 -0.44223 D19 -2.48994 -0.00000 -0.00001 -0.00000 -0.00002 -2.48996 D20 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 -0.00000 -0.00000 -0.00000 3.13070 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 -0.00000 -0.00000 -0.00000 3.13515 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D27 -3.13910 0.00000 -0.00001 0.00000 -0.00001 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-0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D83 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D87 -3.12248 -0.00000 0.00000 -0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 -0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 -0.00000 0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 -0.00000 0.00000 -3.13476 D93 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 -0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.314634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100702 6.703120 2 9 0 -1.707145 11.025975 3.033190 3 9 0 2.316914 9.183279 -0.078963 4 8 0 1.179269 8.317547 4.484321 5 7 0 1.080566 11.284224 4.983511 6 7 0 2.361954 11.070308 5.345143 7 7 0 2.167752 13.017916 4.215786 8 7 0 -0.478476 7.325596 6.511439 9 7 0 3.572283 4.011912 12.032580 10 6 0 2.969801 12.137019 4.863604 11 6 0 0.986143 12.441976 4.309048 12 6 0 0.046433 10.312773 5.238647 13 6 0 0.063906 9.133635 4.236210 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256757 7.085933 3.485359 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169906 7.374471 8.070362 18 6 0 -0.876118 7.028290 7.795049 19 6 0 2.818154 4.523524 11.316124 20 6 0 0.069868 6.386680 8.713198 21 6 0 -0.204443 6.282065 10.080701 22 6 0 0.690308 5.670421 10.936741 23 6 0 1.888760 5.153183 10.434659 24 6 0 2.176257 5.255897 9.071125 25 6 0 1.271758 5.867254 8.223110 26 6 0 0.189270 9.631603 2.808900 27 6 0 1.219471 9.178810 1.991253 28 6 0 1.313095 9.636221 0.689993 29 6 0 0.414741 10.538062 0.151301 30 6 0 -0.614917 11.000261 0.959059 31 6 0 -0.705588 10.541005 2.257556 32 1 0 4.028916 12.287455 4.991174 33 1 0 0.050760 12.814638 3.926030 34 1 0 1.005182 7.864196 5.326178 35 1 0 -2.084651 8.969940 4.122701 36 1 0 -2.727075 7.230750 8.979684 37 1 0 -1.118458 6.693147 10.485082 38 1 0 0.472207 5.595960 11.992050 39 1 0 3.102188 4.855652 8.684522 40 1 0 1.487687 5.941766 7.167863 41 1 0 1.940032 8.476318 2.378073 42 1 0 0.523895 10.870659 -0.869995 43 1 0 -1.342565 11.711125 0.596724 44 1 0 -0.908178 10.830492 5.204894 45 1 0 0.196278 9.918737 6.241035 46 1 0 -0.403623 6.452335 3.719982 47 1 0 -2.170074 6.510795 3.625976 48 1 0 -1.192578 7.383740 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380445 3.412006 5.618822 3.010001 0.000000 6 N 6.194129 4.680242 5.743155 3.117283 1.348515 7 N 7.487572 4.514554 5.759476 4.810684 2.185650 8 N 2.551247 5.225003 7.395849 2.800232 4.520610 9 N 9.329093 12.572131 13.229076 9.013391 10.429983 10 C 7.358569 5.143799 5.794809 4.235355 2.076258 11 C 6.300195 3.299496 5.625362 4.132666 1.343207 12 C 3.965929 2.906499 5.891333 2.415212 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065548 5.789683 2.436925 3.823270 15 C 3.753546 3.991396 5.465745 2.906720 5.033208 16 C 1.731890 4.204106 7.105634 2.958520 4.299315 17 C 1.712331 6.238648 9.477068 4.996604 5.948141 18 C 2.538659 6.272751 8.765813 4.104597 5.463180 19 C 8.172584 11.461554 12.321224 7.984616 9.424875 20 C 3.975885 7.546081 9.495907 4.779374 6.238430 21 C 4.689343 8.627295 10.862460 6.113699 7.256321 22 C 6.060637 9.843570 11.676118 6.991429 8.191949 23 C 6.749771 10.109500 11.267708 6.776659 8.243656 24 C 6.283675 9.210389 9.958323 5.604146 7.365449 25 C 4.971441 7.900730 9.000710 4.471133 6.314674 26 C 5.202099 2.364524 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604810 29 C 7.737241 3.611890 2.346640 4.928514 4.934606 30 C 6.828646 2.344278 3.602019 4.779490 4.376244 31 C 5.526337 1.356437 4.054412 3.668097 3.342686 32 H 8.275937 6.190915 6.186529 4.912999 3.114369 33 H 6.216881 2.662088 5.861927 4.670016 2.126249 34 H 4.149039 4.755141 5.716307 0.971883 3.437978 35 H 2.842793 2.357292 6.088781 3.348068 4.014412 36 H 2.443359 7.127747 10.550510 6.053837 6.848224 37 H 4.411790 8.640061 11.384268 6.627772 7.495397 38 H 6.754910 10.700272 12.727181 8.017042 9.046882 39 H 7.106425 9.650914 9.805288 5.772697 7.688366 40 H 4.913499 7.290519 7.981949 3.597340 5.786104 41 H 6.502931 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894442 43 H 7.263173 2.557091 4.498704 5.743642 5.029683 44 H 3.697297 2.322253 6.405753 3.345378 2.051826 45 H 3.621514 3.890921 6.706740 2.572183 2.056182 46 H 4.225625 4.805106 5.412149 2.562962 5.210228 47 H 3.540012 4.577396 6.403265 3.901180 5.932553 48 H 4.648214 3.725872 4.679934 3.267337 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683941 0.000000 9 N 9.798350 12.007626 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852399 0.000000 11 C 2.201777 1.317803 5.759599 11.722074 2.082169 12 C 2.438614 3.586647 3.289188 9.914130 3.466210 13 C 3.203351 4.417491 2.956324 9.966149 4.225892 14 C 4.645509 5.818998 2.463979 10.009659 5.716442 15 C 5.694656 6.888339 3.133739 10.287089 6.728805 16 C 4.966557 6.461944 1.301183 8.865992 6.184523 17 C 6.451649 8.094535 2.300774 7.744592 7.705955 18 C 5.729316 7.612614 1.376286 6.844229 7.034456 19 C 8.872492 11.090200 6.465630 1.159209 9.981148 20 C 6.207562 8.282580 2.455603 5.378171 7.503025 21 C 7.206884 9.241008 3.728764 4.819448 8.460167 22 C 7.951046 10.066765 4.867130 3.501042 9.159474 23 C 7.819172 10.030267 5.070980 2.586522 8.998849 24 C 6.908313 9.155508 4.228859 3.502371 8.104491 25 C 6.045080 8.245812 2.849542 4.821491 7.312974 26 C 3.636339 4.166634 4.412749 11.318214 4.269692 27 C 4.016418 4.537237 5.171993 11.535198 4.479403 28 C 4.982684 4.959589 6.514442 12.860445 5.139815 29 C 5.572336 5.073733 7.181166 13.918531 5.593818 30 C 5.301359 4.735024 6.659633 13.747455 5.421060 31 C 4.384424 4.269174 5.337224 12.509209 4.779878 32 H 2.094159 2.144465 6.873706 10.875409 1.077325 33 H 3.224622 2.146377 6.090486 12.474183 3.139906 34 H 3.481428 5.398645 1.973874 8.148983 4.725539 35 H 5.067367 5.871772 3.315077 10.915545 6.010558 36 H 7.338277 8.952393 3.340273 7.704739 8.571347 37 H 7.595510 9.492416 4.074236 5.620215 8.828965 38 H 8.815951 10.882582 5.825163 3.481569 9.991906 39 H 7.093754 9.352290 4.862516 3.484591 8.224065 40 H 5.512585 7.697347 2.492323 5.633413 6.774026 41 H 3.963623 4.904607 4.925247 10.761257 4.543019 42 H 6.484309 5.760048 8.249715 14.926872 6.360840 43 H 6.056533 5.208421 7.413729 14.635997 6.081460 44 H 3.281913 3.901859 3.765104 10.638838 4.106363 45 H 2.611301 4.194431 2.693102 8.934763 3.809268 46 H 5.622743 7.068568 2.925820 9.532196 6.708464 47 H 6.654621 7.842655 3.442572 10.482846 7.720391 48 H 5.887558 6.796172 4.133658 11.228717 6.766923 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056042 4.643747 4.773394 3.903998 4.683945 18 C 6.702851 4.263111 4.240454 3.656937 4.326850 19 C 10.731135 8.839319 8.886180 8.882824 9.191938 20 C 7.543388 5.242829 5.252544 4.913264 5.438675 21 C 8.524903 6.305159 6.508574 6.130834 6.726969 22 C 9.479862 7.377959 7.568576 7.321299 7.830570 23 C 9.563699 7.550767 7.589128 7.509244 7.869090 24 C 8.702497 6.692983 6.547921 6.559342 6.807010 25 C 7.656919 5.492820 5.293724 5.201152 5.506800 26 C 3.283846 2.527462 1.516873 2.516005 3.004834 27 C 4.009347 3.634206 2.525313 3.555684 3.569901 28 C 4.590939 4.769948 3.793247 4.696683 4.574077 29 C 4.608498 5.105634 4.333819 5.071958 5.082032 30 C 3.983009 4.384620 3.832077 4.405814 4.702777 31 C 3.268680 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122290 6.637697 7.567142 33 H 1.077275 2.825299 3.694072 4.707774 5.892525 34 H 4.689454 2.631043 1.919767 2.487339 3.018390 35 H 4.638915 2.755005 2.157771 1.089769 2.154320 36 H 7.922102 5.584494 5.823323 4.937121 5.689500 37 H 8.696078 6.479486 6.811928 6.305564 7.012098 38 H 10.303425 8.248518 8.534337 8.253697 8.807560 39 H 9.009702 7.140858 6.878937 7.027151 7.141838 40 H 7.118784 4.990469 4.561773 4.567497 4.733067 41 H 4.512761 3.891165 2.721137 3.781800 3.657692 42 H 5.431869 6.152618 5.413148 6.115407 6.038541 43 H 4.442789 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182343 2.664885 4.135218 45 H 3.274628 1.087427 2.157134 2.844453 4.210681 46 H 6.176912 4.172754 2.770279 2.157228 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468568 7.878818 11.887789 8.745110 29 C 6.522276 8.910681 8.509507 12.907530 9.521502 30 C 5.827669 8.132340 7.910470 12.688691 9.048797 31 C 4.498515 6.779371 6.559883 11.431732 7.715896 32 H 7.053432 8.487885 7.718801 10.087099 8.021637 33 H 5.477094 7.190428 7.022125 11.446158 8.014736 34 H 2.480546 4.225110 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274640 9.812463 6.928052 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472315 8.680226 8.600140 13.560189 9.809273 44 H 3.046103 4.663362 4.600726 9.539945 5.745628 45 H 2.628577 3.926647 3.452489 7.857423 4.313120 46 H 2.745295 4.784965 4.142601 8.473578 5.016044 47 H 2.699471 4.527527 4.395826 9.379234 5.559907 48 H 3.427649 5.714223 5.375811 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055595 9.005372 7.893692 6.682497 27 C 8.709640 9.623437 9.377885 8.150415 7.057278 28 C 10.086560 11.005057 10.741859 9.496086 8.423459 29 C 10.820809 11.836198 11.701159 10.515106 9.365096 30 C 10.277851 11.387051 11.412437 10.324435 9.092509 31 C 8.921396 10.049843 10.130365 9.091870 7.832092 32 H 8.938083 9.501642 9.225489 8.337934 7.698461 33 H 8.978843 10.029901 10.219511 9.387454 8.259653 34 H 5.154786 6.032429 5.850374 4.711609 3.528605 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291200 9.093165 8.715184 7.431275 6.435701 42 H 11.895521 12.902293 12.741570 11.536104 10.405667 43 H 10.987076 12.146548 12.256959 11.219070 9.957272 44 H 6.704993 7.876266 8.210064 7.452355 6.204473 45 H 5.303679 6.351528 6.569741 5.802741 4.636787 46 H 6.366114 7.340959 7.213161 6.059865 4.840183 47 H 6.751259 7.895270 8.042102 7.079195 5.778753 48 H 7.782361 8.869581 8.853197 7.735891 6.466301 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153518 5.153268 5.736277 6.288641 6.283311 33 H 3.376222 4.281179 4.708265 4.423105 3.540905 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036205 36 H 7.235174 8.258833 9.530385 9.937287 9.110480 37 H 8.322767 9.153663 10.512750 11.131986 10.466608 38 H 10.034775 10.649467 12.031928 12.830862 12.333499 39 H 8.112813 8.187439 9.485104 10.598492 10.547789 40 H 5.856735 6.111275 7.459375 8.456317 8.280010 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125043 5.452246 46 H 3.359961 3.613392 4.718590 5.486199 5.324563 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739189 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368464 5.232419 0.000000 35 H 2.801575 7.009697 4.402313 3.495439 0.000000 36 H 7.760876 9.333910 8.027178 5.261093 5.198824 37 H 9.092230 9.379486 9.047701 5.700482 6.826214 38 H 10.981850 10.316906 10.832710 7.061360 8.935766 39 H 9.387667 8.350529 9.762168 4.972650 8.039954 40 H 7.076339 7.173812 7.733732 2.705615 5.586094 41 H 3.358089 5.071144 4.978608 3.152770 4.414233 42 H 3.376667 6.974653 5.196611 6.903841 5.945103 43 H 2.129151 6.963918 3.774040 6.532880 4.527395 44 H 2.968441 5.152021 2.547919 3.531936 2.452934 45 H 4.131426 4.675691 3.710345 2.390069 3.254257 46 H 4.352826 7.437200 6.381835 2.560850 3.053911 47 H 4.501098 8.582601 6.690335 3.847679 2.510264 48 H 3.199826 7.603758 5.766090 3.659101 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180134 8.846335 10.142954 7.364178 5.437891 42 H 10.992448 12.210106 13.901702 11.580876 9.477871 43 H 9.605449 11.090985 13.059177 11.496339 9.191066 44 H 5.524090 6.711351 8.681663 7.993095 5.787319 45 H 4.824051 5.490437 7.199772 6.328490 4.282879 46 H 5.802484 6.807022 8.362270 6.283849 3.965554 47 H 5.430541 6.941648 8.820984 7.491670 5.123278 48 H 6.718708 8.074664 9.859145 7.989117 5.622503 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711628 0.000000 45 H 4.477022 7.181938 6.118736 1.767684 0.000000 46 H 3.374899 6.438149 6.187991 4.650570 4.327994 47 H 4.723718 6.817598 6.074914 4.769187 4.904307 48 H 3.318259 5.105216 4.706133 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189780577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791353539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-4068.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000006 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2404 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3439. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2879 2719. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000003825 0.000001230 2 9 0.000002242 0.000003234 0.000001489 3 9 -0.000001432 -0.000001098 -0.000000627 4 8 -0.000000618 -0.000000910 -0.000000396 5 7 0.000003300 -0.000000810 0.000000477 6 7 0.000003250 -0.000002583 -0.000000179 7 7 0.000005254 -0.000002001 0.000000479 8 7 -0.000001115 0.000000816 -0.000000027 9 7 -0.000003110 -0.000005874 -0.000002513 10 6 0.000004379 -0.000003225 -0.000000191 11 6 0.000004569 -0.000000611 0.000000709 12 6 0.000002268 0.000000455 0.000000589 13 6 0.000000192 0.000000657 0.000000302 14 6 -0.000000663 0.000002373 0.000000560 15 6 -0.000002694 0.000002534 0.000000275 16 6 -0.000000642 0.000002151 0.000000560 17 6 -0.000000447 0.000002556 0.000000725 18 6 -0.000000967 0.000000935 0.000000122 19 6 -0.000002719 -0.000004737 -0.000002025 20 6 -0.000001427 -0.000000509 -0.000000432 21 6 -0.000001011 -0.000000524 -0.000000355 22 6 -0.000001474 -0.000001870 -0.000000875 23 6 -0.000002278 -0.000003309 -0.000001511 24 6 -0.000002722 -0.000003295 -0.000001661 25 6 -0.000002245 -0.000001922 -0.000001089 26 6 0.000000375 0.000000861 0.000000337 27 6 -0.000000580 -0.000000249 -0.000000159 28 6 -0.000000497 -0.000000001 -0.000000169 29 6 0.000000421 0.000001275 0.000000507 30 6 0.000001320 0.000002404 0.000001068 31 6 0.000001238 0.000002215 0.000000921 32 1 0.000004646 -0.000004633 -0.000000521 33 1 0.000004898 0.000000812 0.000001248 34 1 -0.000000897 -0.000000792 -0.000000456 35 1 0.000000038 0.000003460 0.000001115 36 1 -0.000000210 0.000002995 0.000000912 37 1 -0.000000289 0.000000542 0.000000111 38 1 -0.000001093 -0.000001894 -0.000000811 39 1 -0.000003379 -0.000004397 -0.000002087 40 1 -0.000002617 -0.000001927 -0.000001146 41 1 -0.000001326 -0.000001256 -0.000000657 42 1 0.000000434 0.000001412 0.000000528 43 1 0.000002110 0.000003427 0.000001522 44 1 0.000002856 0.000001659 0.000001101 45 1 0.000002091 -0.000000026 0.000000431 46 1 -0.000003365 0.000001400 -0.000000245 47 1 -0.000003328 0.000003712 0.000000497 48 1 -0.000002687 0.000002743 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000018 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= -1.73D-11 DEPred=-2.31D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00218 0.00327 0.00346 0.00640 Eigenvalues --- 0.00871 0.01127 0.01384 0.01687 0.01766 Eigenvalues --- 0.01848 0.01888 0.01934 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02268 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02318 0.02323 0.02502 Eigenvalues --- 0.02535 0.02624 0.02819 0.03802 0.04552 Eigenvalues --- 0.04966 0.05019 0.05401 0.05452 0.05607 Eigenvalues --- 0.05704 0.05936 0.06082 0.06495 0.06904 Eigenvalues --- 0.07519 0.08120 0.08325 0.09624 0.12844 Eigenvalues --- 0.15545 0.15748 0.15870 0.15906 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16005 Eigenvalues --- 0.16029 0.16124 0.16163 0.16647 0.17355 Eigenvalues --- 0.19087 0.19450 0.20894 0.22037 0.22197 Eigenvalues --- 0.22861 0.22993 0.23207 0.23865 0.24095 Eigenvalues --- 0.24432 0.24456 0.24610 0.24991 0.25004 Eigenvalues --- 0.25062 0.25589 0.25751 0.25944 0.26835 Eigenvalues --- 0.29441 0.29986 0.30719 0.31353 0.31738 Eigenvalues --- 0.33299 0.34187 0.34632 0.34950 0.35032 Eigenvalues --- 0.35094 0.35146 0.35343 0.35853 0.35949 Eigenvalues --- 0.35967 0.35998 0.36027 0.36034 0.36153 Eigenvalues --- 0.36435 0.36442 0.36516 0.36802 0.38187 Eigenvalues --- 0.39108 0.40351 0.41243 0.42223 0.42917 Eigenvalues --- 0.43331 0.44020 0.46111 0.46218 0.46830 Eigenvalues --- 0.47229 0.47467 0.47795 0.48072 0.48556 Eigenvalues --- 0.48862 0.49454 0.50130 0.52600 0.52926 Eigenvalues --- 0.53315 0.53791 0.54702 0.55873 0.60337 Eigenvalues --- 0.64075 0.67401 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.18589034D-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= 1.81344307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.866956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901570 8.100677 6.703111 2 9 0 -1.707135 11.025987 3.033202 3 9 0 2.316898 9.183273 -0.078972 4 8 0 1.179265 8.317532 4.484312 5 7 0 1.080581 11.284212 4.983508 6 7 0 2.361973 11.070285 5.345119 7 7 0 2.167766 13.017907 4.215787 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572291 4.011948 12.032596 10 6 0 2.969820 12.136997 4.863582 11 6 0 0.986155 12.441972 4.309061 12 6 0 0.046446 10.312764 5.238649 13 6 0 0.063906 9.133630 4.236209 14 6 0 -1.255967 8.316077 4.393503 15 6 0 -1.256774 7.085940 3.485354 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169917 7.374448 8.070353 18 6 0 -0.876123 7.028283 7.795046 19 6 0 2.818160 4.523551 11.316136 20 6 0 0.069866 6.386680 8.713199 21 6 0 -0.204464 6.282033 10.080696 22 6 0 0.690289 5.670399 10.936739 23 6 0 1.888763 5.153201 10.434668 24 6 0 2.176278 5.255947 9.071139 25 6 0 1.271776 5.867295 8.223121 26 6 0 0.189269 9.631602 2.808900 27 6 0 1.219464 9.178804 1.991248 28 6 0 1.313087 9.636219 0.689989 29 6 0 0.414737 10.538069 0.151303 30 6 0 -0.614915 11.000273 0.959068 31 6 0 -0.705585 10.541012 2.257563 32 1 0 4.028937 12.287425 4.991137 33 1 0 0.050769 12.814645 3.926061 34 1 0 1.005180 7.864186 5.326172 35 1 0 -2.084651 8.969950 4.122707 36 1 0 -2.727089 7.230719 8.979672 37 1 0 -1.118498 6.693082 10.485070 38 1 0 0.472173 5.595913 11.992043 39 1 0 3.102226 4.855733 8.684544 40 1 0 1.487721 5.941831 7.167879 41 1 0 1.940020 8.476304 2.378062 42 1 0 0.523889 10.870669 -0.869992 43 1 0 -1.342559 11.711143 0.596737 44 1 0 -0.908163 10.830489 5.204903 45 1 0 0.196295 9.918726 6.241035 46 1 0 -0.403642 6.452335 3.719970 47 1 0 -2.170094 6.510807 3.625974 48 1 0 -1.192599 7.383751 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781974 0.000000 5 N 5.380470 3.411999 5.618820 3.010004 0.000000 6 N 6.194158 4.680232 5.743136 3.117280 1.348515 7 N 7.487596 4.514545 5.759481 4.810693 2.185650 8 N 2.551247 5.224999 7.395851 2.800230 4.520603 9 N 9.329093 12.572119 13.229085 9.013391 10.429961 10 C 7.358598 5.143787 5.794794 4.235356 2.076258 11 C 6.300216 3.299491 5.625374 4.132676 1.343207 12 C 3.965952 2.906498 5.891333 2.415213 1.441611 13 C 3.993325 2.857417 4.868185 1.404135 2.493409 14 C 2.844063 3.065548 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465744 2.906720 5.033208 16 C 1.731890 4.204107 7.105634 2.958521 4.299318 17 C 1.712331 6.238654 9.477070 4.996611 5.948160 18 C 2.538659 6.272749 8.765816 4.104600 5.463184 19 C 8.172585 11.461543 12.321232 7.984616 9.424855 20 C 3.975885 7.546076 9.495912 4.779376 6.238426 21 C 4.689342 8.627299 10.862473 6.113712 7.256339 22 C 6.060636 9.843570 11.676131 6.991440 8.191959 23 C 6.749772 10.109490 11.267715 6.776660 8.243640 24 C 6.283676 9.210372 9.958323 5.604135 7.365410 25 C 4.971442 7.900714 9.000708 4.471120 6.314637 26 C 5.202105 2.364524 3.614915 2.348164 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604807 29 C 7.737245 3.611890 2.346640 4.928514 4.934600 30 C 6.828651 2.344278 3.602020 4.779490 4.376237 31 C 5.526344 1.356436 4.054412 3.668096 3.342681 32 H 8.275967 6.190902 6.186505 4.912998 3.114369 33 H 6.216896 2.662089 5.861953 4.670029 2.126249 34 H 4.149046 4.755140 5.716308 0.971883 3.437977 35 H 2.842793 2.357293 6.088781 3.348067 4.014410 36 H 2.443359 7.127754 10.550513 6.053844 6.848247 37 H 4.411789 8.640075 11.384286 6.627793 7.495439 38 H 6.754908 10.700277 12.727199 8.017058 9.046904 39 H 7.106427 9.650889 9.805282 5.772676 7.688307 40 H 4.913502 7.290494 7.981938 3.597310 5.786042 41 H 6.502933 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894437 43 H 7.263180 2.557091 4.498704 5.743642 5.029676 44 H 3.697319 2.322254 6.405754 3.345379 2.051825 45 H 3.621544 3.890921 6.706738 2.572183 2.056183 46 H 4.225613 4.805105 5.412146 2.562961 5.210229 47 H 3.539989 4.577397 6.403265 3.901180 5.932553 48 H 4.648201 3.725871 4.679935 3.267338 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842636 6.683935 0.000000 9 N 9.798333 12.007601 7.607375 0.000000 10 C 1.318799 1.356072 6.144569 10.852380 0.000000 11 C 2.201777 1.317803 5.759591 11.722048 2.082169 12 C 2.438614 3.586648 3.289178 9.914110 3.466210 13 C 3.203346 4.417494 2.956321 9.966144 4.225890 14 C 4.645507 5.818998 2.463980 10.009662 5.716440 15 C 5.694652 6.888341 3.133749 10.287110 6.728802 16 C 4.966563 6.461947 1.301183 8.865994 6.184528 17 C 6.451677 8.094554 2.300774 7.744593 7.705981 18 C 5.729327 7.612618 1.376286 6.844230 7.034467 19 C 8.872478 11.090178 6.465631 1.159209 9.981133 20 C 6.207565 8.282576 2.455603 5.378172 7.503028 21 C 7.206916 9.241030 3.728766 4.819448 8.460199 22 C 7.951070 10.066778 4.867131 3.501042 9.159497 23 C 7.819163 10.030250 5.070981 2.586522 8.998838 24 C 6.908272 9.155465 4.228859 3.502372 8.104449 25 C 6.045041 8.245773 2.849542 4.821491 7.312935 26 C 3.636326 4.166635 4.412748 11.318212 4.269682 27 C 4.016402 4.537242 5.171993 11.535201 4.479392 28 C 4.982665 4.959591 6.514443 12.860450 5.139799 29 C 5.572316 5.073730 7.181166 13.918531 5.593799 30 C 5.301341 4.735017 6.659631 13.747451 5.421042 31 C 4.384410 4.269168 5.337221 12.509203 4.779864 32 H 2.094159 2.144465 6.873704 10.875393 1.077325 33 H 3.224622 2.146377 6.090476 12.474153 3.139906 34 H 3.481424 5.398648 1.973873 8.148982 4.725538 35 H 5.067363 5.871769 3.315076 10.915544 6.010554 36 H 7.338310 8.952416 3.340273 7.704740 8.571379 37 H 7.595569 9.492462 4.074240 5.620215 8.829024 38 H 8.815991 10.882610 5.825166 3.481569 9.991946 39 H 7.093686 9.352224 4.862515 3.484592 8.223995 40 H 5.512514 7.697283 2.492321 5.633413 6.773956 41 H 3.963610 4.904616 4.925249 10.761264 4.543013 42 H 6.484289 5.760044 8.249715 14.926874 6.360820 43 H 6.056516 5.208410 7.413727 14.635990 6.081441 44 H 3.281914 3.901858 3.765091 10.638813 4.106363 45 H 2.611305 4.194431 2.693091 8.934738 3.809271 46 H 5.622739 7.068572 2.925833 9.532223 6.708463 47 H 6.654617 7.842657 3.442583 10.482870 7.720389 48 H 5.887550 6.796173 4.133667 11.228739 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864836 3.896770 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477732 17 C 7.056055 4.643761 4.773400 3.903998 4.683939 18 C 6.702851 4.263112 4.240456 3.656938 4.326854 19 C 10.731111 8.839301 8.886175 8.882827 9.191957 20 C 7.543380 5.242822 5.252543 4.913265 5.438685 21 C 8.524916 6.305170 6.508583 6.130837 6.726972 22 C 9.479866 7.377962 7.568582 7.321302 7.830577 23 C 9.563679 7.550751 7.589124 7.509247 7.869106 24 C 8.702456 6.692949 6.547907 6.559344 6.807034 25 C 7.656881 5.492786 5.293709 5.201153 5.506822 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555683 3.569900 28 C 4.590949 4.769948 3.793247 4.696683 4.574077 29 C 4.608504 5.105633 4.333819 5.071958 5.082031 30 C 3.983011 4.384619 3.832076 4.405814 4.702777 31 C 3.268681 3.082941 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122286 6.637695 7.567137 33 H 1.077275 2.825299 3.694081 4.707778 5.892533 34 H 4.689457 2.631039 1.919767 2.487341 3.018396 35 H 4.638914 2.755005 2.157771 1.089770 2.154320 36 H 7.922118 5.584511 5.823330 4.937120 5.689492 37 H 8.696113 6.479516 6.811946 6.305569 7.012095 38 H 10.303443 8.248531 8.534348 8.253701 8.807565 39 H 9.009641 7.140810 6.878915 7.027152 7.141868 40 H 7.118726 4.990417 4.561745 4.567498 4.733099 41 H 4.512775 3.891165 2.721137 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038541 43 H 4.442788 5.043029 4.676267 5.094056 5.453804 44 H 2.643455 1.086488 2.182343 2.664884 4.135217 45 H 3.274626 1.087427 2.157135 2.844455 4.210684 46 H 6.176918 4.172754 2.770279 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829363 7.190210 6.534547 10.544228 7.369000 28 C 6.072513 8.468571 7.878821 11.887793 8.745113 29 C 6.522276 8.910684 8.509508 12.907531 9.521503 30 C 5.827670 8.132344 7.910470 12.688688 9.048796 31 C 4.498516 6.779375 6.559884 11.431726 7.715895 32 H 7.053438 8.487915 7.718814 10.087087 8.021644 33 H 5.477094 7.190434 7.022120 11.446130 8.014723 34 H 2.480548 4.225117 3.214557 7.094110 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720404 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755259 4.030529 2.676093 4.581443 2.143879 41 H 4.850328 7.106888 6.274643 9.812469 6.928056 42 H 7.579574 9.970452 9.581589 13.930229 10.590081 43 H 6.472316 8.680230 8.600140 13.560183 9.809271 44 H 3.046102 4.663372 4.600721 9.539922 5.745617 45 H 2.628583 3.926667 3.452491 7.857400 4.313111 46 H 2.745296 4.784961 4.142608 8.473603 5.016059 47 H 2.699470 4.527514 4.395829 9.379257 5.559917 48 H 3.427649 5.714217 5.375815 10.151190 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015838 9.055602 9.005370 7.893681 6.682486 27 C 8.709651 9.623448 9.377888 8.150409 7.057271 28 C 10.086571 11.005067 10.741863 9.496082 8.423454 29 C 10.820818 11.836206 11.701160 10.515100 9.365089 30 C 10.277858 11.387056 11.412434 10.324425 9.092499 31 C 8.921403 10.049848 10.130360 9.091857 7.832080 32 H 8.938122 9.501673 9.225482 8.337892 7.698423 33 H 8.978847 10.029898 10.219487 9.387414 8.259616 34 H 5.154798 6.032439 5.850375 4.711598 3.528592 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911339 4.235940 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715190 7.431272 6.435697 42 H 11.895530 12.902302 12.741571 11.536099 10.405661 43 H 10.987082 12.146551 12.256954 11.219058 9.957261 44 H 6.704998 7.876263 8.210044 7.452320 6.204439 45 H 5.303691 6.351532 6.569721 5.802700 4.636746 46 H 6.366122 7.340971 7.213185 6.059897 4.840213 47 H 6.751258 7.895275 8.042122 7.079227 5.778783 48 H 7.782366 8.869590 8.853214 7.735914 6.466322 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153504 5.153252 5.736254 6.288615 6.283288 33 H 3.376240 4.281202 4.708290 4.423128 3.540922 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708245 3.937501 4.875664 4.947524 4.036205 36 H 7.235179 8.258837 9.530389 9.937290 9.110484 37 H 8.322784 9.153682 10.512767 11.132002 10.466623 38 H 10.034787 10.649482 12.031943 12.830874 12.333508 39 H 8.112795 8.187427 9.485093 10.598478 10.547772 40 H 5.856713 6.111258 7.459361 8.456302 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359960 3.613390 4.718587 5.486197 5.324561 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040057 3.796815 4.215797 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919822 4.151888 0.000000 34 H 4.416840 5.368463 5.232424 0.000000 35 H 2.801576 7.009692 4.402314 3.495440 0.000000 36 H 7.760881 9.333948 8.027186 5.261101 5.198823 37 H 9.092246 9.379555 9.047724 5.700501 6.826217 38 H 10.981859 10.316957 10.832717 7.061374 8.935767 39 H 9.387647 8.350454 9.762112 4.972630 8.039952 40 H 7.076317 7.173740 7.733679 2.705583 5.586092 41 H 3.358089 5.071131 4.978631 3.152772 4.414233 42 H 3.376667 6.974625 5.196634 6.903841 5.945104 43 H 2.129151 6.963894 3.774052 6.532880 4.527395 44 H 2.968442 5.152021 2.547914 3.531932 2.452932 45 H 4.131425 4.675695 3.710341 2.390063 3.254259 46 H 4.352825 7.437197 6.381845 2.560857 3.053911 47 H 4.501099 8.582597 6.690340 3.847685 2.510265 48 H 3.199826 7.603750 5.766101 3.659108 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267783 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846354 10.142972 7.364169 5.437875 42 H 10.992451 12.210122 13.901715 11.580865 9.477858 43 H 9.605453 11.090999 13.059184 11.496320 9.191048 44 H 5.524103 6.711373 8.681669 7.993049 5.787271 45 H 4.824074 5.490473 7.199786 6.328433 4.282816 46 H 5.802478 6.807022 8.362279 6.283888 3.965595 47 H 5.430525 6.941634 8.820982 7.491713 5.123323 48 H 6.718700 8.074662 9.859150 7.989147 5.622532 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477021 7.181936 6.118736 1.767684 0.000000 46 H 3.374896 6.438147 6.187989 4.650569 4.327997 47 H 4.723717 6.817598 6.074915 4.769186 4.904310 48 H 3.318261 5.105216 4.706133 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189841875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791414855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2930 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000003868 0.000001260 2 9 0.000002260 0.000003212 0.000001466 3 9 -0.000001391 -0.000001111 -0.000000668 4 8 -0.000000587 -0.000000908 -0.000000384 5 7 0.000002955 -0.000000686 0.000000540 6 7 0.000003305 -0.000002779 -0.000000275 7 7 0.000005118 -0.000002150 0.000000417 8 7 -0.000000965 0.000000768 -0.000000104 9 7 -0.000003088 -0.000005906 -0.000002515 10 6 0.000004451 -0.000002889 -0.000000065 11 6 0.000004716 -0.000000762 0.000000599 12 6 0.000002298 0.000000490 0.000000606 13 6 0.000000128 0.000000797 0.000000235 14 6 -0.000000568 0.000002421 0.000000589 15 6 -0.000002737 0.000002519 0.000000246 16 6 -0.000001014 0.000002240 0.000000409 17 6 -0.000000412 0.000002555 0.000000641 18 6 -0.000001117 0.000000884 0.000000473 19 6 -0.000002707 -0.000004734 -0.000001982 20 6 -0.000001454 -0.000000473 -0.000000450 21 6 -0.000000956 -0.000000517 -0.000000328 22 6 -0.000001544 -0.000001806 -0.000000874 23 6 -0.000002326 -0.000003292 -0.000001495 24 6 -0.000002739 -0.000003308 -0.000001758 25 6 -0.000002206 -0.000001980 -0.000001089 26 6 0.000000341 0.000000924 0.000000237 27 6 -0.000000716 -0.000000210 -0.000000003 28 6 -0.000000495 0.000000011 -0.000000206 29 6 0.000000421 0.000001288 0.000000486 30 6 0.000001234 0.000002397 0.000001239 31 6 0.000001405 0.000002070 0.000000892 32 1 0.000004658 -0.000004656 -0.000000500 33 1 0.000004999 0.000000816 0.000001286 34 1 -0.000000892 -0.000000806 -0.000000451 35 1 0.000000062 0.000003403 0.000001131 36 1 -0.000000180 0.000002978 0.000000897 37 1 -0.000000265 0.000000575 0.000000114 38 1 -0.000001070 -0.000001870 -0.000000816 39 1 -0.000003369 -0.000004440 -0.000002096 40 1 -0.000002617 -0.000001959 -0.000001173 41 1 -0.000001315 -0.000001244 -0.000000659 42 1 0.000000449 0.000001411 0.000000501 43 1 0.000002103 0.000003429 0.000001500 44 1 0.000002930 0.000001629 0.000001133 45 1 0.000002100 -0.000000034 0.000000414 46 1 -0.000003355 0.000001397 -0.000000247 47 1 -0.000003306 0.000003724 0.000000497 48 1 -0.000002670 0.000002715 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000002043 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 0.000000061 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= 2.41D-11 DEPred=-5.87D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00274 0.00303 0.00362 0.00633 Eigenvalues --- 0.00865 0.01127 0.01383 0.01686 0.01769 Eigenvalues --- 0.01849 0.01879 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02234 0.02241 Eigenvalues --- 0.02250 0.02257 0.02268 0.02271 0.02282 Eigenvalues --- 0.02298 0.02309 0.02317 0.02323 0.02492 Eigenvalues --- 0.02538 0.02612 0.02818 0.03801 0.04551 Eigenvalues --- 0.04961 0.04999 0.05405 0.05416 0.05602 Eigenvalues --- 0.05704 0.05949 0.05979 0.06501 0.06855 Eigenvalues --- 0.07520 0.08001 0.08299 0.09616 0.12837 Eigenvalues --- 0.15536 0.15747 0.15794 0.15899 0.15979 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16029 0.16116 0.16133 0.16654 0.17338 Eigenvalues --- 0.19071 0.19435 0.20812 0.22042 0.22210 Eigenvalues --- 0.22849 0.22975 0.23169 0.23863 0.24101 Eigenvalues --- 0.24414 0.24452 0.24615 0.24988 0.25011 Eigenvalues --- 0.25059 0.25614 0.25738 0.25846 0.26869 Eigenvalues --- 0.29438 0.29939 0.30732 0.31108 0.31856 Eigenvalues --- 0.33331 0.34252 0.34601 0.34950 0.35029 Eigenvalues --- 0.35093 0.35143 0.35337 0.35852 0.35950 Eigenvalues --- 0.35962 0.35998 0.36026 0.36035 0.36152 Eigenvalues --- 0.36441 0.36447 0.36512 0.36817 0.38199 Eigenvalues --- 0.39154 0.40312 0.41215 0.42226 0.42919 Eigenvalues --- 0.43316 0.43898 0.46108 0.46245 0.46821 Eigenvalues --- 0.47215 0.47447 0.47717 0.48072 0.48515 Eigenvalues --- 0.48859 0.49295 0.50145 0.52509 0.52951 Eigenvalues --- 0.53328 0.53775 0.54672 0.55864 0.60347 Eigenvalues --- 0.63831 0.67433 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.11547853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98139617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 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3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.421216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901551 8.100715 6.703123 2 9 0 -1.707152 11.025963 3.033182 3 9 0 2.316930 9.183292 -0.078954 4 8 0 1.179273 8.317554 4.484326 5 7 0 1.080553 11.284232 4.983513 6 7 0 2.361941 11.070325 5.345152 7 7 0 2.167732 13.017929 4.215789 8 7 0 -0.478475 7.325590 6.511437 9 7 0 3.572275 4.011886 12.032571 10 6 0 2.969783 12.137039 4.863614 11 6 0 0.986127 12.441981 4.309046 12 6 0 0.046425 10.312775 5.238646 13 6 0 0.063907 9.133636 4.236211 14 6 0 -1.255959 8.316068 4.393500 15 6 0 -1.256744 7.085926 3.485360 16 6 0 -1.425133 7.892691 5.822009 17 6 0 -2.169898 7.374485 8.070365 18 6 0 -0.876113 7.028293 7.795049 19 6 0 2.818149 4.523504 11.316117 20 6 0 0.069871 6.386679 8.713197 21 6 0 -0.204419 6.282104 10.080707 22 6 0 0.690329 5.670455 10.936745 23 6 0 1.888757 5.153170 10.434654 24 6 0 2.176233 5.255845 9.071112 25 6 0 1.271737 5.867209 8.223099 26 6 0 0.189273 9.631604 2.808900 27 6 0 1.219480 9.178817 1.991258 28 6 0 1.313106 9.636228 0.689998 29 6 0 0.414748 10.538062 0.151302 30 6 0 -0.614917 11.000255 0.959056 31 6 0 -0.705590 10.540999 2.257553 32 1 0 4.028896 12.287481 4.991190 33 1 0 0.050744 12.814636 3.926022 34 1 0 1.005187 7.864202 5.326183 35 1 0 -2.084649 8.969930 4.122695 36 1 0 -2.727065 7.230770 8.979690 37 1 0 -1.118415 6.693224 10.485093 38 1 0 0.472244 5.596024 11.992060 39 1 0 3.102146 4.855564 8.684503 40 1 0 1.487649 5.941691 7.167847 41 1 0 1.940044 8.476330 2.378082 42 1 0 0.523903 10.870659 -0.869994 43 1 0 -1.342568 11.711113 0.596717 44 1 0 -0.908190 10.830489 5.204889 45 1 0 0.196267 9.918742 6.241035 46 1 0 -0.403609 6.452331 3.719988 47 1 0 -2.170060 6.510785 3.625974 48 1 0 -1.192561 7.383731 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842740 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380426 3.412007 5.618821 3.010002 0.000000 6 N 6.194110 4.680245 5.743156 3.117285 1.348515 7 N 7.487553 4.514556 5.759472 4.810684 2.185650 8 N 2.551247 5.225004 7.395849 2.800232 4.520615 9 N 9.329092 12.572137 13.229072 9.013392 10.430000 10 C 7.358550 5.143802 5.794809 4.235357 2.076258 11 C 6.300177 3.299498 5.625357 4.132665 1.343207 12 C 3.965912 2.906500 5.891332 2.415212 1.441611 13 C 3.993309 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789685 2.436926 3.823270 15 C 3.753556 3.991394 5.465750 2.906720 5.033209 16 C 1.731890 4.204103 7.105635 2.958520 4.299312 17 C 1.712331 6.238641 9.477068 4.996600 5.948126 18 C 2.538659 6.272748 8.765812 4.104594 5.463176 19 C 8.172583 11.461559 12.321221 7.984617 9.424890 20 C 3.975885 7.546081 9.495906 4.779372 6.238432 21 C 4.689343 8.627283 10.862449 6.113685 7.256295 22 C 6.060637 9.843561 11.676107 6.991417 8.191931 23 C 6.749770 10.109503 11.267705 6.776659 8.243668 24 C 6.283673 9.210404 9.958330 5.604159 7.365489 25 C 4.971439 7.900745 9.000717 4.471148 6.314713 26 C 5.202094 2.364524 3.614915 2.348165 2.873065 27 C 6.351918 3.614240 2.343116 2.637949 3.661374 28 C 7.501920 4.067412 1.343168 4.019171 4.604810 29 C 7.737238 3.611889 2.346640 4.928514 4.934606 30 C 6.828640 2.344278 3.602020 4.779490 4.376244 31 C 5.526330 1.356437 4.054412 3.668096 3.342688 32 H 8.275918 6.190919 6.186532 4.913001 3.114369 33 H 6.216863 2.662088 5.861919 4.670014 2.126248 34 H 4.149036 4.755141 5.716307 0.971883 3.437980 35 H 2.842793 2.357289 6.088782 3.348068 4.014412 36 H 2.443360 7.127740 10.550510 6.053832 6.848207 37 H 4.411792 8.640036 11.384249 6.627747 7.495345 38 H 6.754911 10.700257 12.727165 8.017025 9.046849 39 H 7.106423 9.650938 9.805303 5.772721 7.688429 40 H 4.913495 7.290544 7.981967 3.597375 5.786172 41 H 6.502931 4.497981 2.584349 2.245049 3.925724 42 H 8.761188 4.498501 2.586097 5.967964 5.894442 43 H 7.263167 2.557091 4.498704 5.743642 5.029684 44 H 3.697277 2.322254 6.405752 3.345378 2.051825 45 H 3.621495 3.890921 6.706739 2.572184 2.056182 46 H 4.225633 4.805106 5.412157 2.562964 5.210230 47 H 3.540029 4.577393 6.403269 3.901181 5.932554 48 H 4.648224 3.725871 4.679937 3.267335 5.181569 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683945 0.000000 9 N 9.798368 12.007648 7.607373 0.000000 10 C 1.318799 1.356072 6.144578 10.852421 0.000000 11 C 2.201777 1.317803 5.759603 11.722094 2.082169 12 C 2.438614 3.586647 3.289192 9.914143 3.466210 13 C 3.203353 4.417491 2.956326 9.966153 4.225894 14 C 4.645510 5.818998 2.463978 10.009657 5.716443 15 C 5.694659 6.888340 3.133733 10.287077 6.728808 16 C 4.966555 6.461941 1.301183 8.865992 6.184521 17 C 6.451633 8.094520 2.300774 7.744591 7.705939 18 C 5.729311 7.612610 1.376286 6.844228 7.034452 19 C 8.872508 11.090219 6.465629 1.159209 9.981167 20 C 6.207563 8.282582 2.455602 5.378171 7.503027 21 C 7.206854 9.240979 3.728761 4.819448 8.460135 22 C 7.951025 10.066744 4.867127 3.501042 9.159451 23 C 7.819185 10.030281 5.070979 2.586522 8.998863 24 C 6.908360 9.155554 4.228860 3.502371 8.104541 25 C 6.045125 8.245855 2.849544 4.821491 7.313020 26 C 3.636341 4.166634 4.412750 11.318216 4.269694 27 C 4.016419 4.537235 5.171993 11.535197 4.479405 28 C 4.982685 4.959586 6.514442 12.860444 5.139816 29 C 5.572338 5.073732 7.181166 13.918531 5.593820 30 C 5.301361 4.735025 6.659632 13.747458 5.421063 31 C 4.384427 4.269175 5.337224 12.509213 4.779881 32 H 2.094159 2.144465 6.873711 10.875432 1.077325 33 H 3.224622 2.146377 6.090490 12.474202 3.139906 34 H 3.481431 5.398646 1.973875 8.148983 4.725541 35 H 5.067367 5.871772 3.315077 10.915545 6.010559 36 H 7.338257 8.952374 3.340273 7.704737 8.571326 37 H 7.595451 9.492357 4.074231 5.620217 8.828902 38 H 8.815912 10.882542 5.825161 3.481569 9.991862 39 H 7.093830 9.352365 4.862519 3.484590 8.224147 40 H 5.512666 7.697422 2.492327 5.633414 6.774108 41 H 3.963624 4.904603 4.925247 10.761254 4.543019 42 H 6.484311 5.760047 8.249715 14.926872 6.360842 43 H 6.056536 5.208422 7.413729 14.636001 6.081463 44 H 3.281912 3.901860 3.765108 10.638851 4.106363 45 H 2.611300 4.194431 2.693108 8.934778 3.809268 46 H 5.622747 7.068570 2.925811 9.532180 6.708469 47 H 6.654623 7.842655 3.442567 10.482833 7.720393 48 H 5.887559 6.796172 4.133653 11.228704 6.766925 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696513 2.529291 1.560514 0.000000 15 C 5.864832 3.896770 2.549709 1.529042 0.000000 16 C 5.366495 2.891816 2.504384 1.499502 2.477732 17 C 7.056027 4.643734 4.773388 3.903999 4.683951 18 C 6.702847 4.263108 4.240452 3.656936 4.326849 19 C 10.731152 8.839330 8.886183 8.882822 9.191927 20 C 7.543391 5.242831 5.252543 4.913263 5.438670 21 C 8.524878 6.305139 6.508561 6.130830 6.726970 22 C 9.479845 7.377946 7.568566 7.321296 7.830568 23 C 9.563712 7.550776 7.589130 7.509242 7.869080 24 C 8.702538 6.693012 6.547935 6.559342 6.806993 25 C 7.656958 5.492850 5.293740 5.201153 5.506783 26 C 3.283844 2.527462 1.516873 2.516005 3.004836 27 C 4.009343 3.634205 2.525313 3.555685 3.569904 28 C 4.590934 4.769948 3.793247 4.696684 4.574081 29 C 4.608494 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405813 4.702778 31 C 3.268679 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122292 6.637699 7.567146 33 H 1.077275 2.825298 3.694069 4.707772 5.892523 34 H 4.689455 2.631044 1.919768 2.487340 3.018389 35 H 4.638914 2.755005 2.157771 1.089769 2.154320 36 H 7.922085 5.584479 5.823317 4.937122 5.689507 37 H 8.696026 6.479445 6.811904 6.305558 7.012105 38 H 10.303392 8.248494 8.534321 8.253693 8.807563 39 H 9.009766 7.140904 6.878961 7.027153 7.141815 40 H 7.118851 4.990523 4.561803 4.567500 4.733041 41 H 4.512757 3.891164 2.721137 3.781802 3.657696 42 H 5.431866 6.152618 5.413148 6.115407 6.038544 43 H 4.442789 5.043030 4.676267 5.094054 5.453804 44 H 2.643459 1.086488 2.182342 2.664884 4.135218 45 H 3.274629 1.087427 2.157134 2.844452 4.210681 46 H 6.176913 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498907 2.164192 1.088442 48 H 5.815893 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016269 2.496439 3.708750 1.398662 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937508 3.753229 2.447126 2.417365 25 C 4.140159 3.760327 2.478831 3.709945 1.398044 26 C 3.835225 6.192196 5.724854 10.265301 6.738287 27 C 4.829363 7.190205 6.534543 10.544225 7.368995 28 C 6.072513 8.468567 7.878817 11.887788 8.745108 29 C 6.522275 8.910678 8.509505 12.907531 9.521500 30 C 5.827668 8.132336 7.910468 12.688694 9.048796 31 C 4.498513 6.779365 6.559881 11.431735 7.715896 32 H 7.053430 8.487868 7.718795 10.087119 8.021638 33 H 5.477090 7.190415 7.022122 11.446175 8.014739 34 H 2.480546 4.225106 3.214550 7.094111 3.811791 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206896 6.598300 2.933659 37 H 4.824640 2.720412 2.721640 4.571085 2.155368 38 H 6.851587 5.052081 4.635123 2.666546 3.396761 39 H 6.157456 5.875081 4.619354 2.667641 3.397032 40 H 3.755261 4.030520 2.676091 4.581444 2.143879 41 H 4.850329 7.106883 6.274638 9.812460 6.928050 42 H 7.579574 9.970447 9.581586 13.930227 10.590078 43 H 6.472313 8.680221 8.600137 13.560193 9.809272 44 H 3.046100 4.663349 4.600723 9.539956 5.745631 45 H 2.628574 3.926631 3.452485 7.857437 4.313122 46 H 2.745295 4.784969 4.142597 8.473563 5.016036 47 H 2.699473 4.527538 4.395828 9.379222 5.559904 48 H 3.427650 5.714228 5.375809 10.151158 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015817 9.055585 9.005373 7.893704 6.682510 27 C 8.709628 9.623427 9.377884 8.150424 7.057288 28 C 10.086548 11.005046 10.741858 9.496095 8.423469 29 C 10.820797 11.836188 11.701159 10.515116 9.365106 30 C 10.277839 11.387041 11.412438 10.324447 9.092521 31 C 8.921384 10.049834 10.130366 9.091883 7.832105 32 H 8.938048 9.501616 9.225503 8.337987 7.698510 33 H 8.978822 10.029887 10.219523 9.387491 8.259688 34 H 5.154773 6.032419 5.850374 4.711621 3.528620 35 H 6.801293 8.063394 8.378332 7.512415 6.140482 36 H 2.911347 4.235944 5.266797 5.286872 4.292102 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137043 1.079687 41 H 8.291188 9.093154 8.715181 7.431283 6.435711 42 H 11.895509 12.902283 12.741569 11.536114 10.405677 43 H 10.987065 12.146539 12.256961 11.219083 9.957284 44 H 6.704976 7.876255 8.210074 7.452382 6.204500 45 H 5.303656 6.351514 6.569752 5.802776 4.636823 46 H 6.366113 7.340954 7.213148 6.059842 4.840161 47 H 6.751268 7.895274 8.042092 7.079172 5.778730 48 H 7.782361 8.869577 8.853186 7.735874 6.466285 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153521 5.153271 5.736280 6.288645 6.283316 33 H 3.376218 4.281172 4.708258 4.423098 3.540899 34 H 3.182159 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937502 4.875664 4.947523 4.036203 36 H 7.235169 8.258831 9.530384 9.937284 9.110475 37 H 8.322744 9.153642 10.512729 11.131964 10.466586 38 H 10.034759 10.649451 12.031912 12.830846 12.333483 39 H 8.112835 8.187458 9.485121 10.598510 10.547811 40 H 5.856761 6.111299 7.459397 8.456338 8.280032 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193140 5.171524 5.232057 4.259334 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359965 3.613399 4.718596 5.486204 5.324566 47 H 3.996695 4.612989 5.524563 5.913843 5.448510 48 H 2.664250 3.040058 3.796818 4.215800 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739192 0.000000 33 H 2.919804 4.151888 0.000000 34 H 4.416841 5.368467 5.232419 0.000000 35 H 2.801573 7.009697 4.402311 3.495440 0.000000 36 H 7.760870 9.333889 8.027163 5.261089 5.198825 37 H 9.092207 9.379420 9.047654 5.700459 6.826208 38 H 10.981835 10.316858 10.832682 7.061344 8.935763 39 H 9.387689 8.350618 9.762225 4.972671 8.039959 40 H 7.076363 7.173899 7.733790 2.705651 5.586099 41 H 3.358089 5.071145 4.978602 3.152770 4.414235 42 H 3.376667 6.974657 5.196604 6.903841 5.945103 43 H 2.129151 6.963923 3.774036 6.532880 4.527393 44 H 2.968441 5.152020 2.547920 3.531937 2.452933 45 H 4.131426 4.675691 3.710346 2.390070 3.254257 46 H 4.352828 7.437206 6.381835 2.560849 3.053911 47 H 4.501097 8.582604 6.690332 3.847680 2.510264 48 H 3.199827 7.603761 5.766088 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267807 0.000000 38 H 4.688533 2.450509 0.000000 39 H 6.301463 4.942900 4.290058 0.000000 40 H 4.765324 4.284915 4.942020 2.467087 0.000000 41 H 8.180132 8.846315 10.142937 7.364196 5.437914 42 H 10.992446 12.210085 13.901686 11.580894 9.477891 43 H 9.605444 11.090962 13.059161 11.496361 9.191089 44 H 5.524075 6.711313 8.681642 7.993137 5.787365 45 H 4.824033 5.490391 7.199746 6.328541 4.282941 46 H 5.802489 6.807028 8.362269 6.283819 3.965519 47 H 5.430554 6.941669 8.820995 7.491637 5.123238 48 H 6.718715 8.074669 9.859144 7.989095 5.622480 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241531 4.711627 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374906 6.438155 6.187993 4.650570 4.327994 47 H 4.723723 6.817599 6.074912 4.769186 4.904306 48 H 3.318262 5.105219 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190619251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792192186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000010 0.000020 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2964 2937. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3089 1616. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000124 0.000003788 0.000001248 2 9 0.000002209 0.000003279 0.000001503 3 9 -0.000001418 -0.000001105 -0.000000634 4 8 -0.000000562 -0.000000853 -0.000000429 5 7 0.000003532 -0.000000933 0.000000353 6 7 0.000003193 -0.000002425 0.000000002 7 7 0.000005400 -0.000001902 0.000000536 8 7 -0.000001167 0.000000797 -0.000000037 9 7 -0.000003181 -0.000005812 -0.000002559 10 6 0.000004329 -0.000003424 -0.000000334 11 6 0.000004464 -0.000000586 0.000000798 12 6 0.000002201 0.000000403 0.000000555 13 6 0.000000152 0.000000587 0.000000306 14 6 -0.000000672 0.000002339 0.000000575 15 6 -0.000002651 0.000002617 0.000000313 16 6 -0.000000438 0.000002089 0.000000756 17 6 -0.000000491 0.000002559 0.000000719 18 6 -0.000000901 0.000000996 -0.000000030 19 6 -0.000002570 -0.000004845 -0.000001927 20 6 -0.000001399 -0.000000552 -0.000000461 21 6 -0.000001036 -0.000000501 -0.000000376 22 6 -0.000001513 -0.000001891 -0.000000880 23 6 -0.000002304 -0.000003279 -0.000001570 24 6 -0.000002689 -0.000003270 -0.000001649 25 6 -0.000002307 -0.000001893 -0.000001113 26 6 0.000000423 0.000000794 0.000000455 27 6 -0.000000450 -0.000000297 -0.000000275 28 6 -0.000000591 0.000000024 -0.000000071 29 6 0.000000488 0.000001251 0.000000472 30 6 0.000001369 0.000002420 0.000000951 31 6 0.000001105 0.000002320 0.000000941 32 1 0.000004638 -0.000004616 -0.000000542 33 1 0.000004818 0.000000827 0.000001225 34 1 -0.000000948 -0.000000839 -0.000000442 35 1 -0.000000007 0.000003473 0.000001080 36 1 -0.000000243 0.000003034 0.000000930 37 1 -0.000000301 0.000000504 0.000000121 38 1 -0.000001104 -0.000001906 -0.000000787 39 1 -0.000003374 -0.000004377 -0.000002087 40 1 -0.000002602 -0.000001903 -0.000001126 41 1 -0.000001342 -0.000001254 -0.000000677 42 1 0.000000414 0.000001409 0.000000556 43 1 0.000002110 0.000003421 0.000001532 44 1 0.000002797 0.000001702 0.000001101 45 1 0.000002129 -0.000000032 0.000000417 46 1 -0.000003353 0.000001402 -0.000000227 47 1 -0.000003333 0.000003704 0.000000502 48 1 -0.000002697 0.000002757 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000057 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= -1.55D-11 DEPred=-3.42D-11 R= 4.52D-01 Trust test= 4.52D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00226 0.00337 0.00349 0.00640 Eigenvalues --- 0.00874 0.01135 0.01399 0.01687 0.01769 Eigenvalues --- 0.01849 0.01891 0.01934 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02241 Eigenvalues --- 0.02250 0.02257 0.02268 0.02271 0.02282 Eigenvalues --- 0.02298 0.02310 0.02318 0.02323 0.02532 Eigenvalues --- 0.02538 0.02620 0.02820 0.03800 0.04558 Eigenvalues --- 0.04968 0.05042 0.05409 0.05454 0.05609 Eigenvalues --- 0.05705 0.05898 0.06026 0.06502 0.06929 Eigenvalues --- 0.07543 0.08143 0.08306 0.09620 0.12847 Eigenvalues --- 0.15541 0.15745 0.15840 0.15902 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16029 0.16105 0.16133 0.16634 0.17393 Eigenvalues --- 0.19081 0.19430 0.20973 0.22038 0.22181 Eigenvalues --- 0.22864 0.22972 0.23220 0.23867 0.24103 Eigenvalues --- 0.24450 0.24482 0.24620 0.24987 0.25007 Eigenvalues --- 0.25073 0.25630 0.25732 0.25959 0.26880 Eigenvalues --- 0.29437 0.30010 0.30741 0.31376 0.31977 Eigenvalues --- 0.33275 0.34184 0.34662 0.34951 0.35033 Eigenvalues --- 0.35094 0.35153 0.35340 0.35856 0.35949 Eigenvalues --- 0.35973 0.36000 0.36027 0.36037 0.36157 Eigenvalues --- 0.36433 0.36448 0.36519 0.36808 0.38192 Eigenvalues --- 0.39149 0.40339 0.41265 0.42235 0.42915 Eigenvalues --- 0.43319 0.44036 0.46116 0.46266 0.46879 Eigenvalues --- 0.47234 0.47449 0.47791 0.48114 0.48633 Eigenvalues --- 0.48849 0.49418 0.50159 0.52641 0.52774 Eigenvalues --- 0.53330 0.53758 0.54710 0.55847 0.60337 Eigenvalues --- 0.63990 0.67470 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.68817104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50973 0.49027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 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0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 -0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 -0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 0.00000 1.92843 A36 1.89897 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2.09028 A55 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A56 2.09240 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 0.00000 2.09249 A62 2.10033 0.00000 -0.00000 0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 -0.00000 0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 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3.12110 0.00000 0.00000 0.00000 0.00000 3.12110 D81 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13920 D82 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D83 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D84 3.13778 0.00000 -0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 -0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D87 -3.12248 0.00000 -0.00000 -0.00000 -0.00000 -3.12248 D88 0.01157 -0.00000 -0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 -0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 -0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 -0.00000 -0.00000 0.00000 -0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 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 0.000027 0.000004 NO Predicted change in Energy=-2.916380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100700 6.703119 2 9 0 -1.707144 11.025975 3.033191 3 9 0 2.316915 9.183281 -0.078962 4 8 0 1.179269 8.317544 4.484320 5 7 0 1.080567 11.284223 4.983510 6 7 0 2.361956 11.070306 5.345137 7 7 0 2.167749 13.017918 4.215786 8 7 0 -0.478476 7.325596 6.511439 9 7 0 3.572283 4.011914 12.032581 10 6 0 2.969801 12.137019 4.863598 11 6 0 0.986141 12.441977 4.309051 12 6 0 0.046435 10.312771 5.238647 13 6 0 0.063906 9.133634 4.236210 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256758 7.085933 3.485359 16 6 0 -1.425136 7.892693 5.822010 17 6 0 -2.169907 7.374470 8.070361 18 6 0 -0.876118 7.028289 7.795049 19 6 0 2.818155 4.523525 11.316125 20 6 0 0.069868 6.386680 8.713198 21 6 0 -0.204443 6.282066 10.080702 22 6 0 0.690308 5.670423 10.936741 23 6 0 1.888760 5.153184 10.434660 24 6 0 2.176257 5.255898 9.071125 25 6 0 1.271757 5.867254 8.223110 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219472 9.178810 1.991254 28 6 0 1.313097 9.636222 0.689994 29 6 0 0.414743 10.538064 0.151302 30 6 0 -0.614916 11.000262 0.959061 31 6 0 -0.705587 10.541005 2.257557 32 1 0 4.028916 12.287454 4.991164 33 1 0 0.050756 12.814640 3.926038 34 1 0 1.005183 7.864195 5.326178 35 1 0 -2.084650 8.969940 4.122701 36 1 0 -2.727076 7.230748 8.979683 37 1 0 -1.118458 6.693148 10.485082 38 1 0 0.472207 5.595962 11.992051 39 1 0 3.102187 4.855652 8.684523 40 1 0 1.487686 5.941765 7.167863 41 1 0 1.940032 8.476317 2.378073 42 1 0 0.523897 10.870662 -0.869993 43 1 0 -1.342563 11.711127 0.596726 44 1 0 -0.908177 10.830490 5.204896 45 1 0 0.196281 9.918735 6.241035 46 1 0 -0.403625 6.452333 3.719982 47 1 0 -2.170076 6.510796 3.625975 48 1 0 -1.192578 7.383740 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380446 3.412004 5.618820 3.010003 0.000000 6 N 6.194132 4.680239 5.743148 3.117283 1.348515 7 N 7.487573 4.514551 5.759475 4.810688 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520610 9 N 9.329093 12.572129 13.229076 9.013391 10.429982 10 C 7.358572 5.143795 5.794802 4.235356 2.076258 11 C 6.300195 3.299495 5.625364 4.132670 1.343207 12 C 3.965930 2.906499 5.891332 2.415213 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753545 3.991395 5.465747 2.906720 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477069 4.996605 5.948142 18 C 2.538659 6.272749 8.765814 4.104597 5.463180 19 C 8.172584 11.461552 12.321224 7.984616 9.424875 20 C 3.975885 7.546079 9.495908 4.779374 6.238430 21 C 4.689343 8.627293 10.862461 6.113699 7.256321 22 C 6.060637 9.843567 11.676119 6.991429 8.191948 23 C 6.749771 10.109498 11.267708 6.776659 8.243655 24 C 6.283675 9.210388 9.958324 5.604146 7.365449 25 C 4.971441 7.900728 9.000711 4.471133 6.314674 26 C 5.202099 2.364524 3.614915 2.348164 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828645 2.344278 3.602020 4.779490 4.376241 31 C 5.526337 1.356436 4.054412 3.668096 3.342684 32 H 8.275941 6.190911 6.186519 4.912999 3.114369 33 H 6.216878 2.662088 5.861934 4.670021 2.126249 34 H 4.149040 4.755140 5.716307 0.971883 3.437979 35 H 2.842793 2.357291 6.088782 3.348068 4.014411 36 H 2.443360 7.127747 10.550511 6.053837 6.848226 37 H 4.411791 8.640059 11.384269 6.627772 7.495397 38 H 6.754910 10.700270 12.727182 8.017042 9.046881 39 H 7.106425 9.650912 9.805289 5.772696 7.688366 40 H 4.913498 7.290517 7.981950 3.597340 5.786104 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894440 43 H 7.263173 2.557091 4.498704 5.743642 5.029680 44 H 3.697296 2.322254 6.405753 3.345378 2.051825 45 H 3.621517 3.890921 6.706739 2.572183 2.056182 46 H 4.225623 4.805106 5.412152 2.562963 5.210229 47 H 3.540011 4.577395 6.403267 3.901180 5.932553 48 H 4.648214 3.725872 4.679935 3.267336 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798352 12.007627 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852402 0.000000 11 C 2.201777 1.317803 5.759598 11.722073 2.082169 12 C 2.438614 3.586647 3.289186 9.914128 3.466210 13 C 3.203350 4.417492 2.956324 9.966148 4.225892 14 C 4.645508 5.818998 2.463979 10.009659 5.716441 15 C 5.694655 6.888340 3.133740 10.287091 6.728805 16 C 4.966559 6.461944 1.301183 8.865993 6.184524 17 C 6.451654 8.094536 2.300774 7.744593 7.705959 18 C 5.729319 7.612615 1.376286 6.844229 7.034459 19 C 8.872495 11.090200 6.465630 1.159209 9.981152 20 C 6.207565 8.282580 2.455603 5.378172 7.503028 21 C 7.206888 9.241008 3.728764 4.819448 8.460170 22 C 7.951050 10.066765 4.867130 3.501042 9.159478 23 C 7.819175 10.030268 5.070980 2.586522 8.998852 24 C 6.908315 9.155509 4.228859 3.502371 8.104494 25 C 6.045082 8.245813 2.849542 4.821491 7.312976 26 C 3.636334 4.166634 4.412749 11.318214 4.269688 27 C 4.016411 4.537238 5.171993 11.535198 4.479398 28 C 4.982676 4.959588 6.514443 12.860445 5.139808 29 C 5.572328 5.073730 7.181166 13.918530 5.593810 30 C 5.301352 4.735020 6.659632 13.747454 5.421053 31 C 4.384419 4.269171 5.337223 12.509208 4.779873 32 H 2.094159 2.144465 6.873708 10.875414 1.077325 33 H 3.224622 2.146377 6.090484 12.474180 3.139906 34 H 3.481429 5.398647 1.973874 8.148982 4.725540 35 H 5.067366 5.871771 3.315077 10.915545 6.010557 36 H 7.338282 8.952394 3.340273 7.704739 8.571351 37 H 7.595514 9.492415 4.074236 5.620216 8.828968 38 H 8.815955 10.882582 5.825163 3.481569 9.991909 39 H 7.093756 9.352292 4.862516 3.484591 8.224069 40 H 5.512587 7.697349 2.492323 5.633413 6.774029 41 H 3.963618 4.904608 4.925248 10.761257 4.543016 42 H 6.484301 5.760045 8.249715 14.926872 6.360831 43 H 6.056527 5.208416 7.413728 14.635996 6.081452 44 H 3.281913 3.901859 3.765101 10.638834 4.106363 45 H 2.611302 4.194431 2.693100 8.934760 3.809269 46 H 5.622743 7.068571 2.925820 9.532197 6.708466 47 H 6.654620 7.842655 3.442574 10.482849 7.720391 48 H 5.887555 6.796172 4.133659 11.228718 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643747 4.773394 3.903998 4.683945 18 C 6.702850 4.263110 4.240454 3.656937 4.326851 19 C 10.731134 8.839317 8.886179 8.882824 9.191939 20 C 7.543387 5.242828 5.252543 4.913264 5.438676 21 C 8.524901 6.305158 6.508574 6.130834 6.726969 22 C 9.479859 7.377956 7.568575 7.321299 7.830571 23 C 9.563697 7.550765 7.589127 7.509244 7.869091 24 C 8.702497 6.692981 6.547920 6.559342 6.807011 25 C 7.656919 5.492818 5.293723 5.201152 5.506801 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009350 3.634206 2.525313 3.555684 3.569902 28 C 4.590941 4.769948 3.793247 4.696683 4.574079 29 C 4.608498 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584494 5.823323 4.937121 5.689500 37 H 8.696075 6.479485 6.811927 6.305564 7.012099 38 H 10.303423 8.248516 8.534336 8.253697 8.807562 39 H 9.009702 7.140856 6.878936 7.027151 7.141839 40 H 7.118785 4.990468 4.561772 4.567497 4.733068 41 H 4.512764 3.891164 2.721137 3.781801 3.657693 42 H 5.431869 6.152618 5.413148 6.115407 6.038542 43 H 4.442788 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265299 6.738287 27 C 4.829363 7.190207 6.534545 10.544225 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745110 29 C 6.522276 8.910681 8.509507 12.907530 9.521502 30 C 5.827669 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779370 6.559883 11.431731 7.715895 32 H 7.053433 8.487890 7.718805 10.087104 8.021642 33 H 5.477092 7.190425 7.022122 11.446155 8.014733 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667642 3.397032 40 H 3.755259 4.030525 2.676092 4.581444 2.143879 41 H 4.850328 7.106885 6.274641 9.812463 6.928052 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472315 8.680225 8.600139 13.560188 9.809272 44 H 3.046101 4.663360 4.600723 9.539941 5.745625 45 H 2.628578 3.926648 3.452489 7.857420 4.313118 46 H 2.745295 4.784964 4.142601 8.473579 5.016045 47 H 2.699471 4.527527 4.395828 9.379237 5.559909 48 H 3.427649 5.714223 5.375811 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015828 9.055594 9.005371 7.893692 6.682497 27 C 8.709640 9.623437 9.377885 8.150415 7.057278 28 C 10.086560 11.005057 10.741860 9.496086 8.423460 29 C 10.820808 11.836197 11.701159 10.515106 9.365096 30 C 10.277850 11.387050 11.412436 10.324435 9.092509 31 C 8.921395 10.049842 10.130363 9.091869 7.832091 32 H 8.938088 9.501647 9.225494 8.337939 7.698465 33 H 8.978839 10.029897 10.219508 9.387452 8.259652 34 H 5.154786 6.032429 5.850374 4.711609 3.528604 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291200 9.093166 8.715184 7.431275 6.435702 42 H 11.895521 12.902293 12.741569 11.536104 10.405667 43 H 10.987075 12.146546 12.256958 11.219069 9.957271 44 H 6.704990 7.876262 8.210061 7.452351 6.204469 45 H 5.303677 6.351526 6.569738 5.802738 4.636784 46 H 6.366114 7.340959 7.213162 6.059866 4.840184 47 H 6.751261 7.895272 8.042105 7.079197 5.778755 48 H 7.782362 8.869581 8.853197 7.735891 6.466301 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153513 5.153262 5.736268 6.288630 6.283303 33 H 3.376228 4.281186 4.708272 4.423112 3.540910 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875664 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110479 37 H 8.322766 9.153663 10.512749 11.131985 10.466607 38 H 10.034775 10.649467 12.031928 12.830861 12.333497 39 H 8.112813 8.187440 9.485104 10.598492 10.547789 40 H 5.856735 6.111275 7.459376 8.456317 8.280009 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612987 5.524561 5.913843 5.448510 48 H 2.664250 3.040057 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739182 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368465 5.232421 0.000000 35 H 2.801574 7.009695 4.402313 3.495440 0.000000 36 H 7.760876 9.333916 8.027174 5.261094 5.198824 37 H 9.092229 9.379492 9.047695 5.700482 6.826214 38 H 10.981849 10.316912 10.832705 7.061360 8.935766 39 H 9.387666 8.350534 9.762167 4.972649 8.039954 40 H 7.076338 7.173816 7.733732 2.705614 5.586094 41 H 3.358089 5.071138 4.978615 3.152771 4.414234 42 H 3.376667 6.974642 5.196617 6.903841 5.945103 43 H 2.129151 6.963909 3.774043 6.532880 4.527394 44 H 2.968442 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254258 46 H 4.352827 7.437201 6.381840 2.560851 3.053911 47 H 4.501098 8.582600 6.690336 3.847681 2.510264 48 H 3.199827 7.603755 5.766094 3.659102 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846335 10.142954 7.364179 5.437891 42 H 10.992448 12.210106 13.901701 11.580877 9.477872 43 H 9.605448 11.090984 13.059175 11.496339 9.191066 44 H 5.524088 6.711347 8.681660 7.993092 5.787316 45 H 4.824053 5.490436 7.199770 6.328487 4.282876 46 H 5.802483 6.807022 8.362270 6.283850 3.965554 47 H 5.430541 6.941649 8.820986 7.491673 5.123280 48 H 6.718708 8.074665 9.859145 7.989118 5.622503 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187992 4.650570 4.327995 47 H 4.723720 6.817599 6.074913 4.769186 4.904308 48 H 3.318260 5.105217 4.706134 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190461203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792034145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000010 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3049 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000104 0.000003866 0.000001191 2 9 0.000002219 0.000003259 0.000001499 3 9 -0.000001415 -0.000001104 -0.000000638 4 8 -0.000000636 -0.000000869 -0.000000401 5 7 0.000003251 -0.000000783 0.000000420 6 7 0.000003313 -0.000002642 -0.000000181 7 7 0.000005211 -0.000002065 0.000000387 8 7 -0.000001125 0.000000736 0.000000158 9 7 -0.000003055 -0.000005921 -0.000002456 10 6 0.000004385 -0.000003173 -0.000000089 11 6 0.000004590 -0.000000531 0.000000740 12 6 0.000002188 0.000000413 0.000000588 13 6 0.000000271 0.000000714 0.000000297 14 6 -0.000000663 0.000002339 0.000000564 15 6 -0.000002657 0.000002536 0.000000262 16 6 -0.000000671 0.000002166 0.000000570 17 6 -0.000000273 0.000002500 0.000000707 18 6 -0.000000929 0.000000924 0.000000104 19 6 -0.000002847 -0.000004646 -0.000002157 20 6 -0.000001455 -0.000000478 -0.000000508 21 6 -0.000000950 -0.000000516 -0.000000418 22 6 -0.000001402 -0.000001893 -0.000000883 23 6 -0.000002293 -0.000003301 -0.000001492 24 6 -0.000002745 -0.000003305 -0.000001618 25 6 -0.000002316 -0.000001929 -0.000001032 26 6 0.000000317 0.000000892 0.000000347 27 6 -0.000000574 -0.000000238 -0.000000181 28 6 -0.000000557 0.000000034 -0.000000155 29 6 0.000000427 0.000001269 0.000000516 30 6 0.000001351 0.000002382 0.000001061 31 6 0.000001300 0.000002168 0.000000898 32 1 0.000004650 -0.000004632 -0.000000524 33 1 0.000004920 0.000000772 0.000001258 34 1 -0.000000909 -0.000000815 -0.000000451 35 1 0.000000012 0.000003463 0.000001103 36 1 -0.000000233 0.000003011 0.000000921 37 1 -0.000000300 0.000000559 0.000000125 38 1 -0.000001085 -0.000001879 -0.000000834 39 1 -0.000003399 -0.000004402 -0.000002087 40 1 -0.000002615 -0.000001940 -0.000001131 41 1 -0.000001316 -0.000001263 -0.000000663 42 1 0.000000427 0.000001407 0.000000547 43 1 0.000002107 0.000003424 0.000001519 44 1 0.000002877 0.000001654 0.000001115 45 1 0.000002113 -0.000000026 0.000000416 46 1 -0.000003374 0.000001410 -0.000000238 47 1 -0.000003339 0.000003702 0.000000502 48 1 -0.000002695 0.000002751 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000021 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= 1.09D-11 DEPred=-2.92D-11 R=-3.74D-01 Trust test=-3.74D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00243 0.00306 0.00349 0.00638 Eigenvalues --- 0.00867 0.01129 0.01390 0.01687 0.01773 Eigenvalues --- 0.01850 0.01881 0.01933 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02234 0.02241 Eigenvalues --- 0.02251 0.02258 0.02269 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02318 0.02323 0.02504 Eigenvalues --- 0.02542 0.02616 0.02819 0.03794 0.04551 Eigenvalues --- 0.04967 0.05012 0.05412 0.05419 0.05600 Eigenvalues --- 0.05704 0.05940 0.05986 0.06507 0.06856 Eigenvalues --- 0.07552 0.08019 0.08284 0.09613 0.12843 Eigenvalues --- 0.15554 0.15704 0.15791 0.15900 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16030 0.16095 0.16133 0.16656 0.17392 Eigenvalues --- 0.19088 0.19386 0.20894 0.22043 0.22203 Eigenvalues --- 0.22850 0.22964 0.23187 0.23864 0.24105 Eigenvalues --- 0.24463 0.24471 0.24617 0.24984 0.25009 Eigenvalues --- 0.25066 0.25639 0.25725 0.25868 0.26919 Eigenvalues --- 0.29463 0.29959 0.30757 0.31175 0.32073 Eigenvalues --- 0.33321 0.34214 0.34638 0.34952 0.35028 Eigenvalues --- 0.35092 0.35156 0.35331 0.35854 0.35950 Eigenvalues --- 0.35956 0.35999 0.36027 0.36037 0.36151 Eigenvalues --- 0.36446 0.36451 0.36524 0.36803 0.38229 Eigenvalues --- 0.39171 0.40350 0.41198 0.42236 0.42915 Eigenvalues --- 0.43305 0.43967 0.46111 0.46274 0.46849 Eigenvalues --- 0.47217 0.47458 0.47759 0.48075 0.48481 Eigenvalues --- 0.48853 0.49302 0.50165 0.52471 0.52846 Eigenvalues --- 0.53331 0.53755 0.54671 0.55857 0.60347 Eigenvalues --- 0.63785 0.67510 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.62529276D-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= 2.02171517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 -0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 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-0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.699489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100705 6.703119 2 9 0 -1.707146 11.025971 3.033190 3 9 0 2.316920 9.183287 -0.078960 4 8 0 1.179272 8.317547 4.484321 5 7 0 1.080561 11.284226 4.983511 6 7 0 2.361952 11.070313 5.345138 7 7 0 2.167739 13.017924 4.215788 8 7 0 -0.478475 7.325593 6.511438 9 7 0 3.572278 4.011904 12.032579 10 6 0 2.969793 12.137028 4.863600 11 6 0 0.986132 12.441979 4.309052 12 6 0 0.046433 10.312771 5.238648 13 6 0 0.063908 9.133634 4.236210 14 6 0 -1.255960 8.316070 4.393500 15 6 0 -1.256752 7.085929 3.485358 16 6 0 -1.425134 7.892691 5.822009 17 6 0 -2.169903 7.374475 8.070362 18 6 0 -0.876116 7.028290 7.795048 19 6 0 2.818151 4.523517 11.316123 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204433 6.282083 10.080704 22 6 0 0.690316 5.670438 10.936744 23 6 0 1.888758 5.153179 10.434659 24 6 0 2.176246 5.255875 9.071121 25 6 0 1.271748 5.867234 8.223106 26 6 0 0.189273 9.631603 2.808900 27 6 0 1.219475 9.178813 1.991255 28 6 0 1.313100 9.636226 0.689995 29 6 0 0.414745 10.538065 0.151303 30 6 0 -0.614916 11.000261 0.959061 31 6 0 -0.705587 10.541003 2.257557 32 1 0 4.028908 12.287466 4.991166 33 1 0 0.050747 12.814640 3.926038 34 1 0 1.005185 7.864196 5.326179 35 1 0 -2.084648 8.969936 4.122698 36 1 0 -2.727072 7.230756 8.979685 37 1 0 -1.118440 6.693182 10.485086 38 1 0 0.472222 5.595992 11.992056 39 1 0 3.102168 4.855613 8.684516 40 1 0 1.487670 5.941731 7.167857 41 1 0 1.940037 8.476322 2.378075 42 1 0 0.523899 10.870663 -0.869993 43 1 0 -1.342565 11.711124 0.596725 44 1 0 -0.908181 10.830487 5.204896 45 1 0 0.196279 9.918735 6.241035 46 1 0 -0.403618 6.452331 3.719984 47 1 0 -2.170069 6.510791 3.625973 48 1 0 -1.192570 7.383736 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380438 3.412003 5.618820 3.010003 0.000000 6 N 6.194126 4.680238 5.743146 3.117284 1.348515 7 N 7.487564 4.514549 5.759476 4.810689 2.185649 8 N 2.551247 5.225002 7.395851 2.800232 4.520612 9 N 9.329092 12.572131 13.229078 9.013392 10.429990 10 C 7.358565 5.143794 5.794802 4.235358 2.076258 11 C 6.300186 3.299493 5.625365 4.132671 1.343207 12 C 3.965923 2.906499 5.891333 2.415213 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789684 2.436925 3.823270 15 C 3.753550 3.991395 5.465748 2.906719 5.033209 16 C 1.731890 4.204104 7.105635 2.958520 4.299314 17 C 1.712331 6.238643 9.477069 4.996603 5.948136 18 C 2.538659 6.272747 8.765814 4.104597 5.463179 19 C 8.172584 11.461553 12.321226 7.984617 9.424881 20 C 3.975885 7.546078 9.495909 4.779374 6.238431 21 C 4.689343 8.627287 10.862457 6.113694 7.256309 22 C 6.060637 9.843563 11.676116 6.991425 8.191940 23 C 6.749771 10.109499 11.267709 6.776660 8.243660 24 C 6.283674 9.210394 9.958330 5.604152 7.365467 25 C 4.971440 7.900735 9.000716 4.471141 6.314692 26 C 5.202097 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604808 29 C 7.737240 3.611890 2.346640 4.928515 4.934603 30 C 6.828643 2.344278 3.602020 4.779490 4.376240 31 C 5.526333 1.356437 4.054412 3.668097 3.342684 32 H 8.275934 6.190910 6.186519 4.913001 3.114369 33 H 6.216869 2.662087 5.861935 4.670021 2.126249 34 H 4.149039 4.755141 5.716308 0.971883 3.437980 35 H 2.842793 2.357290 6.088781 3.348068 4.014411 36 H 2.443360 7.127742 10.550511 6.053836 6.848219 37 H 4.411791 8.640046 11.384261 6.627762 7.495373 38 H 6.754910 10.700262 12.727176 8.017035 9.046866 39 H 7.106424 9.650923 9.805299 5.772708 7.688394 40 H 4.913497 7.290529 7.981961 3.597357 5.786135 41 H 6.502932 4.497981 2.584349 2.245050 3.925726 42 H 8.761189 4.498501 2.586097 5.967964 5.894439 43 H 7.263170 2.557091 4.498704 5.743642 5.029679 44 H 3.697287 2.322255 6.405754 3.345378 2.051825 45 H 3.621510 3.890921 6.706738 2.572183 2.056182 46 H 4.225627 4.805107 5.412155 2.562963 5.210230 47 H 3.540017 4.577394 6.403268 3.901181 5.932553 48 H 4.648218 3.725873 4.679936 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683943 0.000000 9 N 9.798362 12.007637 7.607374 0.000000 10 C 1.318799 1.356072 6.144578 10.852414 0.000000 11 C 2.201777 1.317803 5.759600 11.722081 2.082169 12 C 2.438614 3.586647 3.289188 9.914132 3.466210 13 C 3.203350 4.417492 2.956324 9.966150 4.225892 14 C 4.645509 5.818997 2.463979 10.009658 5.716441 15 C 5.694656 6.888340 3.133738 10.287086 6.728806 16 C 4.966559 6.461943 1.301183 8.865992 6.184524 17 C 6.451649 8.094529 2.300774 7.744591 7.705953 18 C 5.729319 7.612613 1.376286 6.844229 7.034459 19 C 8.872504 11.090210 6.465630 1.159209 9.981162 20 C 6.207567 8.282582 2.455602 5.378171 7.503031 21 C 7.206876 9.240995 3.728762 4.819448 8.460157 22 C 7.951042 10.066756 4.867128 3.501042 9.159469 23 C 7.819183 10.030275 5.070980 2.586522 8.998860 24 C 6.908338 9.155531 4.228859 3.502371 8.104518 25 C 6.045104 8.245834 2.849543 4.821491 7.312999 26 C 3.636333 4.166633 4.412749 11.318215 4.269688 27 C 4.016411 4.537238 5.171994 11.535199 4.479399 28 C 4.982675 4.959588 6.514443 12.860447 5.139807 29 C 5.572327 5.073729 7.181166 13.918532 5.593809 30 C 5.301351 4.735019 6.659632 13.747456 5.421052 31 C 4.384418 4.269170 5.337223 12.509210 4.779872 32 H 2.094159 2.144465 6.873712 10.875428 1.077325 33 H 3.224622 2.146377 6.090485 12.474187 3.139906 34 H 3.481430 5.398649 1.973875 8.148983 4.725543 35 H 5.067366 5.871770 3.315077 10.915545 6.010556 36 H 7.338276 8.952386 3.340273 7.704738 8.571344 37 H 7.595490 9.492389 4.074233 5.620216 8.828942 38 H 8.815939 10.882564 5.825162 3.481569 9.991891 39 H 7.093791 9.352327 4.862518 3.484591 8.224107 40 H 5.512624 7.697384 2.492325 5.633413 6.774067 41 H 3.963617 4.904609 4.925249 10.761259 4.543017 42 H 6.484300 5.760044 8.249715 14.926874 6.360830 43 H 6.056526 5.208414 7.413728 14.635998 6.081451 44 H 3.281913 3.901859 3.765101 10.638837 4.106363 45 H 2.611302 4.194431 2.693102 8.934764 3.809269 46 H 5.622744 7.068572 2.925817 9.532191 6.708467 47 H 6.654621 7.842655 3.442572 10.482844 7.720391 48 H 5.887554 6.796172 4.133657 11.228713 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504385 1.499503 2.477732 17 C 7.056034 4.643741 4.773392 3.903998 4.683947 18 C 6.702848 4.263108 4.240453 3.656937 4.326850 19 C 10.731141 8.839321 8.886180 8.882823 9.191935 20 C 7.543388 5.242828 5.252543 4.913263 5.438674 21 C 8.524889 6.305148 6.508568 6.130832 6.726970 22 C 9.479851 7.377949 7.568571 7.321297 7.830570 23 C 9.563703 7.550767 7.589128 7.509243 7.869087 24 C 8.702515 6.692993 6.547927 6.559342 6.807005 25 C 7.656936 5.492831 5.293731 5.201153 5.506794 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009350 3.634206 2.525313 3.555684 3.569903 28 C 4.590941 4.769948 3.793247 4.696684 4.574080 29 C 4.608498 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567142 33 H 1.077275 2.825299 3.694075 4.707774 5.892527 34 H 4.689457 2.631043 1.919768 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922092 5.584488 5.823321 4.937121 5.689503 37 H 8.696050 6.479465 6.811916 6.305561 7.012102 38 H 10.303407 8.248504 8.534329 8.253695 8.807563 39 H 9.009731 7.140876 6.878947 7.027152 7.141830 40 H 7.118816 4.990491 4.561786 4.567499 4.733058 41 H 4.512765 3.891164 2.721137 3.781801 3.657694 42 H 5.431869 6.152618 5.413148 6.115407 6.038544 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664883 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016267 2.496438 3.708751 1.398662 22 C 5.964398 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265300 6.738287 27 C 4.829364 7.190206 6.534545 10.544227 7.368997 28 C 6.072513 8.468568 7.878819 11.887791 8.745110 29 C 6.522276 8.910680 8.509506 12.907532 9.521501 30 C 5.827668 8.132338 7.910468 12.688692 9.048796 31 C 4.498514 6.779368 6.559882 11.431732 7.715895 32 H 7.053434 8.487885 7.718805 10.087116 8.021645 33 H 5.477090 7.190418 7.022119 11.446161 8.014733 34 H 2.480547 4.225110 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720410 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157456 5.875082 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970448 9.581587 13.930229 10.590080 43 H 6.472314 8.680223 8.600138 13.560190 9.809271 44 H 3.046098 4.663353 4.600720 9.539944 5.745624 45 H 2.628577 3.926642 3.452487 7.857424 4.313118 46 H 2.745295 4.784966 4.142600 8.473574 5.016042 47 H 2.699472 4.527531 4.395828 9.379232 5.559908 48 H 3.427650 5.714225 5.375811 10.151167 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015823 9.055590 9.005372 7.893698 6.682503 27 C 8.709636 9.623434 9.377886 8.150421 7.057284 28 C 10.086555 11.005053 10.741861 9.496092 8.423466 29 C 10.820803 11.836194 11.701160 10.515112 9.365102 30 C 10.277844 11.387045 11.412437 10.324441 9.092515 31 C 8.921389 10.049838 10.130364 9.091876 7.832098 32 H 8.938075 9.501639 9.225503 8.337965 7.698490 33 H 8.978827 10.029888 10.219512 9.387468 8.259666 34 H 5.154781 6.032425 5.850375 4.711615 3.528612 35 H 6.801294 8.063394 8.378332 7.512414 6.140480 36 H 2.911345 4.235943 5.266798 5.286874 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291196 9.093162 8.715185 7.431281 6.435708 42 H 11.895516 12.902289 12.741570 11.536110 10.405673 43 H 10.987069 12.146542 12.256959 11.219076 9.957277 44 H 6.704979 7.876254 8.210062 7.452361 6.204480 45 H 5.303666 6.351518 6.569741 5.802752 4.636799 46 H 6.366115 7.340958 7.213158 6.059857 4.840175 47 H 6.751265 7.895275 8.042101 7.079188 5.778745 48 H 7.782362 8.869580 8.853194 7.735885 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153513 5.153262 5.736267 6.288629 6.283301 33 H 3.376228 4.281186 4.708273 4.423112 3.540909 34 H 3.182158 3.591080 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036203 36 H 7.235172 8.258833 9.530385 9.937286 9.110477 37 H 8.322756 9.153654 10.512741 11.131975 10.466596 38 H 10.034767 10.649461 12.031922 12.830854 12.333490 39 H 8.112824 8.187450 9.485115 10.598502 10.547800 40 H 5.856748 6.111288 7.459388 8.456329 8.280021 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613397 4.718595 5.486203 5.324567 47 H 3.996695 4.612988 5.524562 5.913843 5.448510 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368468 5.232422 0.000000 35 H 2.801574 7.009694 4.402311 3.495440 0.000000 36 H 7.760873 9.333909 8.027166 5.261093 5.198825 37 H 9.092217 9.379465 9.047671 5.700472 6.826211 38 H 10.981841 10.316893 10.832689 7.061353 8.935764 39 H 9.387677 8.350576 9.762193 4.972659 8.039957 40 H 7.076350 7.173857 7.733758 2.705631 5.586097 41 H 3.358089 5.071139 4.978616 3.152771 4.414234 42 H 3.376666 6.974640 5.196618 6.903841 5.945102 43 H 2.129151 6.963907 3.774042 6.532880 4.527393 44 H 2.968443 5.152021 2.547917 3.531935 2.452933 45 H 4.131426 4.675693 3.710344 2.390068 3.254259 46 H 4.352829 7.437203 6.381840 2.560850 3.053911 47 H 4.501098 8.582601 6.690335 3.847680 2.510264 48 H 3.199828 7.603755 5.766095 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765328 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846327 10.142949 7.364189 5.437904 42 H 10.992447 12.210096 13.901695 11.580887 9.477882 43 H 9.605445 11.090972 13.059167 11.496349 9.191077 44 H 5.524080 6.711327 8.681647 7.993109 5.787336 45 H 4.824046 5.490415 7.199757 6.328508 4.282903 46 H 5.802485 6.807025 8.362271 6.283838 3.965540 47 H 5.430546 6.941658 8.820991 7.491659 5.123263 48 H 6.718711 8.074667 9.859146 7.989109 5.622494 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438154 6.187994 4.650569 4.327994 47 H 4.723721 6.817599 6.074913 4.769185 4.904308 48 H 3.318260 5.105218 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190885075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792458004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000007 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3200 492. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000003816 0.000001228 2 9 0.000002207 0.000003265 0.000001508 3 9 -0.000001437 -0.000001097 -0.000000622 4 8 -0.000000629 -0.000000854 -0.000000411 5 7 0.000003401 -0.000000889 0.000000413 6 7 0.000003208 -0.000002471 -0.000000091 7 7 0.000005321 -0.000001947 0.000000472 8 7 -0.000001158 0.000000822 -0.000000075 9 7 -0.000003111 -0.000005867 -0.000002503 10 6 0.000004375 -0.000003356 -0.000000224 11 6 0.000004534 -0.000000574 0.000000760 12 6 0.000002230 0.000000424 0.000000576 13 6 0.000000208 0.000000662 0.000000307 14 6 -0.000000702 0.000002323 0.000000580 15 6 -0.000002653 0.000002570 0.000000292 16 6 -0.000000535 0.000002131 0.000000622 17 6 -0.000000497 0.000002552 0.000000761 18 6 -0.000000950 0.000000982 0.000000013 19 6 -0.000002847 -0.000004656 -0.000002171 20 6 -0.000001412 -0.000000534 -0.000000446 21 6 -0.000001003 -0.000000534 -0.000000273 22 6 -0.000001346 -0.000001956 -0.000000921 23 6 -0.000002236 -0.000003330 -0.000001478 24 6 -0.000002720 -0.000003300 -0.000001490 25 6 -0.000002204 -0.000001951 -0.000001097 26 6 0.000000398 0.000000817 0.000000400 27 6 -0.000000529 -0.000000260 -0.000000226 28 6 -0.000000534 0.000000002 -0.000000117 29 6 0.000000449 0.000001257 0.000000495 30 6 0.000001350 0.000002413 0.000000991 31 6 0.000001212 0.000002245 0.000000939 32 1 0.000004646 -0.000004619 -0.000000534 33 1 0.000004855 0.000000804 0.000001229 34 1 -0.000000907 -0.000000826 -0.000000451 35 1 0.000000015 0.000003458 0.000001101 36 1 -0.000000232 0.000003010 0.000000924 37 1 -0.000000317 0.000000532 0.000000109 38 1 -0.000001113 -0.000001895 -0.000000840 39 1 -0.000003406 -0.000004361 -0.000002092 40 1 -0.000002615 -0.000001898 -0.000001154 41 1 -0.000001333 -0.000001255 -0.000000666 42 1 0.000000423 0.000001411 0.000000543 43 1 0.000002105 0.000003427 0.000001528 44 1 0.000002844 0.000001678 0.000001105 45 1 0.000002109 -0.000000029 0.000000415 46 1 -0.000003370 0.000001404 -0.000000239 47 1 -0.000003335 0.000003702 0.000000498 48 1 -0.000002696 0.000002752 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000041 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= -5.00D-11 DEPred=-1.70D-12 R= 2.94D+01 Trust test= 2.94D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00222 0.00334 0.00353 0.00642 Eigenvalues --- 0.00873 0.01134 0.01395 0.01687 0.01772 Eigenvalues --- 0.01850 0.01886 0.01933 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02241 Eigenvalues --- 0.02251 0.02258 0.02268 0.02273 0.02282 Eigenvalues --- 0.02298 0.02310 0.02319 0.02323 0.02531 Eigenvalues --- 0.02538 0.02613 0.02829 0.03797 0.04559 Eigenvalues --- 0.04974 0.05039 0.05424 0.05446 0.05606 Eigenvalues --- 0.05705 0.05923 0.06035 0.06508 0.06906 Eigenvalues --- 0.07568 0.08122 0.08308 0.09620 0.12846 Eigenvalues --- 0.15551 0.15719 0.15811 0.15900 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16031 0.16112 0.16136 0.16641 0.17405 Eigenvalues --- 0.19081 0.19401 0.21021 0.22042 0.22179 Eigenvalues --- 0.22852 0.22957 0.23221 0.23871 0.24112 Eigenvalues --- 0.24472 0.24562 0.24631 0.24984 0.25006 Eigenvalues --- 0.25070 0.25646 0.25733 0.25964 0.26914 Eigenvalues --- 0.29457 0.29998 0.30755 0.31295 0.32178 Eigenvalues --- 0.33320 0.34166 0.34648 0.34953 0.35032 Eigenvalues --- 0.35092 0.35168 0.35336 0.35857 0.35950 Eigenvalues --- 0.35952 0.35999 0.36027 0.36041 0.36158 Eigenvalues --- 0.36442 0.36454 0.36524 0.36797 0.38231 Eigenvalues --- 0.39168 0.40418 0.41211 0.42241 0.42916 Eigenvalues --- 0.43321 0.44024 0.46117 0.46247 0.46872 Eigenvalues --- 0.47221 0.47454 0.47765 0.48102 0.48583 Eigenvalues --- 0.48849 0.49395 0.50158 0.52432 0.52754 Eigenvalues --- 0.53328 0.53765 0.54692 0.55845 0.60333 Eigenvalues --- 0.63899 0.67512 1.28580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.24885912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53636378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11814 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.232618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901582 8.100647 6.703100 2 9 0 -1.707125 11.025999 3.033216 3 9 0 2.316881 9.183268 -0.078983 4 8 0 1.179260 8.317516 4.484301 5 7 0 1.080598 11.284199 4.983506 6 7 0 2.361994 11.070258 5.345094 7 7 0 2.167783 13.017895 4.215787 8 7 0 -0.478477 7.325606 6.511443 9 7 0 3.572298 4.011987 12.032615 10 6 0 2.969841 12.136971 4.863558 11 6 0 0.986169 12.441969 4.309075 12 6 0 0.046460 10.312755 5.238651 13 6 0 0.063907 9.133623 4.236207 14 6 0 -1.255971 8.316079 4.393503 15 6 0 -1.256792 7.085947 3.485349 16 6 0 -1.425141 7.892688 5.822009 17 6 0 -2.169928 7.374421 8.070343 18 6 0 -0.876128 7.028275 7.795044 19 6 0 2.818166 4.523581 11.316151 20 6 0 0.069863 6.386681 8.713200 21 6 0 -0.204487 6.282000 10.080691 22 6 0 0.690269 5.670375 10.936738 23 6 0 1.888766 5.153221 10.434678 24 6 0 2.176302 5.256001 9.071157 25 6 0 1.271796 5.867339 8.223134 26 6 0 0.189268 9.631600 2.808899 27 6 0 1.219455 9.178798 1.991241 28 6 0 1.313076 9.636219 0.689984 29 6 0 0.414731 10.538078 0.151306 30 6 0 -0.614914 11.000286 0.959077 31 6 0 -0.705581 10.541020 2.257571 32 1 0 4.028962 12.287389 4.991097 33 1 0 0.050779 12.814652 3.926094 34 1 0 1.005180 7.864176 5.326166 35 1 0 -2.084652 8.969960 4.122715 36 1 0 -2.727105 7.230682 8.979658 37 1 0 -1.118540 6.693014 10.485057 38 1 0 0.472136 5.595863 11.992037 39 1 0 3.102267 4.855820 8.684570 40 1 0 1.487758 5.941900 7.167898 41 1 0 1.940008 8.476292 2.378048 42 1 0 0.523881 10.870681 -0.869988 43 1 0 -1.342554 11.711164 0.596753 44 1 0 -0.908147 10.830485 5.204913 45 1 0 0.196313 9.918713 6.241035 46 1 0 -0.403664 6.452335 3.719956 47 1 0 -2.170116 6.510820 3.625971 48 1 0 -1.192622 7.383764 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842774 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650094 4.215774 4.781974 0.000000 5 N 5.380499 3.411993 5.618817 3.010008 0.000000 6 N 6.194191 4.680221 5.743116 3.117277 1.348515 7 N 7.487624 4.514536 5.759483 4.810701 2.185649 8 N 2.551247 5.224993 7.395855 2.800229 4.520594 9 N 9.329094 12.572106 13.229098 9.013393 10.429937 10 C 7.358630 5.143775 5.794776 4.235358 2.076258 11 C 6.300241 3.299488 5.625387 4.132687 1.343207 12 C 3.965979 2.906497 5.891332 2.415214 1.441612 13 C 3.993336 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065548 5.789683 2.436924 3.823270 15 C 3.753515 3.991395 5.465744 2.906719 5.033208 16 C 1.731891 4.204107 7.105635 2.958521 4.299322 17 C 1.712331 6.238659 9.477073 4.996618 5.948181 18 C 2.538659 6.272748 8.765821 4.104605 5.463188 19 C 8.172585 11.461531 12.321244 7.984618 9.424834 20 C 3.975886 7.546070 9.495919 4.779380 6.238421 21 C 4.689341 8.627302 10.862488 6.113727 7.256358 22 C 6.060635 9.843570 11.676147 6.991452 8.191969 23 C 6.749772 10.109480 11.267726 6.776662 8.243622 24 C 6.283678 9.210354 9.958326 5.604125 7.365367 25 C 4.971444 7.900696 9.000708 4.471108 6.314596 26 C 5.202112 2.364523 3.614915 2.348164 2.873059 27 C 6.351927 3.614241 2.343116 2.637949 3.661372 28 C 7.501926 4.067412 1.343168 4.019170 4.604803 29 C 7.737248 3.611890 2.346640 4.928514 4.934595 30 C 6.828657 2.344278 3.602020 4.779490 4.376231 31 C 5.526353 1.356436 4.054412 3.668096 3.342675 32 H 8.276002 6.190888 6.186477 4.912997 3.114369 33 H 6.216916 2.662093 5.861980 4.670043 2.126248 34 H 4.149054 4.755138 5.716310 0.971883 3.437974 35 H 2.842792 2.357293 6.088782 3.348066 4.014408 36 H 2.443358 7.127760 10.550516 6.053853 6.848273 37 H 4.411787 8.640088 11.384306 6.627817 7.495482 38 H 6.754907 10.700282 12.727219 8.017077 9.046928 39 H 7.106428 9.650863 9.805280 5.772655 7.688243 40 H 4.913505 7.290469 7.981930 3.597279 5.785975 41 H 6.502936 4.497981 2.584348 2.245050 3.925728 42 H 8.761196 4.498501 2.586098 5.967963 5.894431 43 H 7.263187 2.557091 4.498704 5.743642 5.029668 44 H 3.697345 2.322253 6.405754 3.345379 2.051825 45 H 3.621577 3.890920 6.706737 2.572184 2.056184 46 H 4.225598 4.805104 5.412144 2.562961 5.210230 47 H 3.539960 4.577397 6.403265 3.901179 5.932554 48 H 4.648184 3.725868 4.679936 3.267339 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842630 6.683928 0.000000 9 N 9.798314 12.007574 7.607377 0.000000 10 C 1.318799 1.356072 6.144563 10.852359 0.000000 11 C 2.201777 1.317803 5.759582 11.722019 2.082170 12 C 2.438614 3.586648 3.289167 9.914089 3.466210 13 C 3.203340 4.417497 2.956317 9.966140 4.225886 14 C 4.645503 5.818999 2.463982 10.009667 5.716437 15 C 5.694647 6.888342 3.133761 10.287133 6.728798 16 C 4.966568 6.461950 1.301183 8.865995 6.184532 17 C 6.451707 8.094575 2.300774 7.744593 7.706010 18 C 5.729339 7.612623 1.376286 6.844230 7.034477 19 C 8.872462 11.090154 6.465633 1.159209 9.981115 20 C 6.207568 8.282571 2.455604 5.378172 7.503029 21 C 7.206949 9.241052 3.728768 4.819448 8.460232 22 C 7.951093 10.066791 4.867133 3.501041 9.159521 23 C 7.819152 10.030232 5.070983 2.586522 8.998826 24 C 6.908228 9.155418 4.228859 3.502372 8.104403 25 C 6.044999 8.245731 2.849541 4.821492 7.312892 26 C 3.636311 4.166635 4.412746 11.318210 4.269671 27 C 4.016384 4.537245 5.171995 11.535207 4.479379 28 C 4.982644 4.959591 6.514445 12.860457 5.139781 29 C 5.572296 5.073726 7.181166 13.918534 5.593779 30 C 5.301323 4.735010 6.659629 13.747447 5.421023 31 C 4.384394 4.269162 5.337218 12.509197 4.779849 32 H 2.094159 2.144465 6.873700 10.875376 1.077325 33 H 3.224622 2.146378 6.090466 12.474121 3.139906 34 H 3.481417 5.398649 1.973874 8.148982 4.725535 35 H 5.067359 5.871767 3.315075 10.915544 6.010550 36 H 7.338347 8.952443 3.340273 7.704740 8.571415 37 H 7.595630 9.492512 4.074243 5.620214 8.829087 38 H 8.816032 10.882639 5.825168 3.481568 9.991989 39 H 7.093613 9.352152 4.862514 3.484593 8.223918 40 H 5.512437 7.697213 2.492319 5.633413 6.773880 41 H 3.963596 4.904623 4.925252 10.761275 4.543004 42 H 6.484268 5.760039 8.249716 14.926878 6.360798 43 H 6.056499 5.208399 7.413725 14.635984 6.081421 44 H 3.281915 3.901856 3.765078 10.638788 4.106363 45 H 2.611310 4.194431 2.693078 8.934713 3.809274 46 H 5.622735 7.068576 2.925850 9.532254 6.708460 47 H 6.654614 7.842658 3.442596 10.482898 7.720385 48 H 5.887542 6.796174 4.133678 11.228764 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435262 1.547757 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864842 3.896771 2.549708 1.529042 0.000000 16 C 5.366502 2.891824 2.504387 1.499503 2.477731 17 C 7.056071 4.643777 4.773408 3.903997 4.683931 18 C 6.702851 4.263112 4.240458 3.656939 4.326859 19 C 10.731085 8.839281 8.886171 8.882831 9.191978 20 C 7.543371 5.242814 5.252542 4.913268 5.438696 21 C 8.524930 6.305181 6.508593 6.130840 6.726977 22 C 9.479871 7.377966 7.568589 7.321306 7.830587 23 C 9.563657 7.550734 7.589121 7.509250 7.869126 24 C 8.702412 6.692913 6.547894 6.559346 6.807062 25 C 7.656840 5.492751 5.293695 5.201155 5.506848 26 C 3.283862 2.527461 1.516873 2.516005 3.004833 27 C 4.009372 3.634205 2.525312 3.555683 3.569900 28 C 4.590961 4.769946 3.793247 4.696683 4.574076 29 C 4.608512 5.105632 4.333819 5.071958 5.082031 30 C 3.983015 4.384617 3.832076 4.405815 4.702776 31 C 3.268684 3.082939 2.547132 3.132970 3.707938 32 H 3.122121 4.452054 5.122280 6.637691 7.567131 33 H 1.077275 2.825299 3.694092 4.707783 5.892543 34 H 4.689459 2.631034 1.919766 2.487344 3.018404 35 H 4.638914 2.755005 2.157770 1.089770 2.154319 36 H 7.922138 5.584530 5.823338 4.937119 5.689482 37 H 8.696150 6.479547 6.811966 6.305574 7.012091 38 H 10.303461 8.248545 8.534360 8.253705 8.807570 39 H 9.009577 7.140760 6.878893 7.027154 7.141902 40 H 7.118663 4.990361 4.561717 4.567499 4.733135 41 H 4.512790 3.891165 2.721138 3.781800 3.657691 42 H 5.431883 6.152616 5.413148 6.115407 6.038540 43 H 4.442788 5.043027 4.676267 5.094056 5.453803 44 H 2.643452 1.086488 2.182342 2.664883 4.135216 45 H 3.274624 1.087427 2.157135 2.844458 4.210687 46 H 6.176925 4.172755 2.770279 2.157229 1.088271 47 H 6.753317 4.687074 3.498906 2.164192 1.088442 48 H 5.815905 4.236139 2.804643 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713882 3.016262 2.496439 3.708750 1.398663 22 C 5.964402 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937514 3.753231 2.447126 2.417365 25 C 4.140159 3.760334 2.478833 3.709945 1.398043 26 C 3.835227 6.192210 5.724859 10.265296 6.738288 27 C 4.829364 7.190215 6.534551 10.544234 7.369004 28 C 6.072513 8.468575 7.878824 11.887800 8.745117 29 C 6.522277 8.910687 8.509511 12.907534 9.521505 30 C 5.827670 8.132348 7.910471 12.688685 9.048795 31 C 4.498517 6.779380 6.559884 11.431721 7.715893 32 H 7.053443 8.487948 7.718828 10.087073 8.021650 33 H 5.477095 7.190442 7.022115 11.446101 8.014709 34 H 2.480551 4.225125 3.214562 7.094111 3.811799 35 H 2.117326 4.258731 4.326277 9.775143 5.691030 36 H 3.479096 1.076086 2.206898 6.598304 2.933661 37 H 4.824649 2.720399 2.721641 4.571084 2.155369 38 H 6.851592 5.052074 4.635123 2.666546 3.396761 39 H 6.157455 5.875088 4.619355 2.667642 3.397032 40 H 3.755260 4.030533 2.676094 4.581443 2.143879 41 H 4.850329 7.106892 6.274649 9.812480 6.928063 42 H 7.579575 9.970455 9.581591 13.930233 10.590084 43 H 6.472316 8.680233 8.600140 13.560178 9.809269 44 H 3.046103 4.663385 4.600718 9.539899 5.745605 45 H 2.628588 3.926690 3.452493 7.857376 4.313101 46 H 2.745298 4.784956 4.142617 8.473633 5.016077 47 H 2.699469 4.527500 4.395832 9.379282 5.559930 48 H 3.427649 5.714210 5.375819 10.151214 6.475867 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015848 9.055610 9.005369 7.893671 6.682475 27 C 8.709664 9.623460 9.377893 8.150405 7.057266 28 C 10.086583 11.005080 10.741869 9.496080 8.423450 29 C 10.820828 11.836216 11.701163 10.515095 9.365083 30 C 10.277865 11.387062 11.412432 10.324415 9.092489 31 C 8.921410 10.049852 10.130356 9.091845 7.832067 32 H 8.938163 9.501705 9.225474 8.337845 7.698381 33 H 8.978851 10.029894 10.219461 9.387370 8.259576 34 H 5.154812 6.032450 5.850376 4.711588 3.528579 35 H 6.801296 8.063396 8.378331 7.512410 6.140476 36 H 2.911335 4.235937 5.266801 5.286883 4.292115 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291229 9.093194 8.715200 7.431272 6.435695 42 H 11.895540 12.902312 12.741575 11.536095 10.405656 43 H 10.987088 12.146555 12.256950 11.219046 9.957249 44 H 6.705003 7.876261 8.210024 7.452284 6.204404 45 H 5.303705 6.351535 6.569700 5.802658 4.636703 46 H 6.366132 7.340987 7.213212 6.059933 4.840248 47 H 6.751257 7.895281 8.042145 7.079263 5.778818 48 H 7.782372 8.869601 8.853235 7.735942 6.466348 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153489 5.153232 5.736228 6.288587 6.283264 33 H 3.376259 4.281226 4.708316 4.423152 3.540941 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708245 3.937502 4.875664 4.947525 4.036206 36 H 7.235185 8.258842 9.530392 9.937294 9.110488 37 H 8.322803 9.153702 10.512786 11.132019 10.466639 38 H 10.034800 10.649500 12.031960 12.830889 12.333518 39 H 8.112777 8.187416 9.485085 10.598467 10.547755 40 H 5.856692 6.111242 7.459348 8.456288 8.279973 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669315 6.125040 5.452244 46 H 3.359958 3.613388 4.718585 5.486194 5.324559 47 H 3.996695 4.612986 5.524560 5.913843 5.448512 48 H 2.664249 3.040058 3.796816 4.215797 3.950583 31 32 33 34 35 31 C 0.000000 32 H 5.739152 0.000000 33 H 2.919838 4.151888 0.000000 34 H 4.416840 5.368458 5.232427 0.000000 35 H 2.801576 7.009686 4.402316 3.495442 0.000000 36 H 7.760887 9.333989 8.027196 5.261109 5.198820 37 H 9.092261 9.379627 9.047748 5.700523 6.826218 38 H 10.981869 10.317010 10.832723 7.061389 8.935767 39 H 9.387626 8.350372 9.762053 4.972611 8.039950 40 H 7.076296 7.173661 7.733623 2.705551 5.586090 41 H 3.358089 5.071115 4.978655 3.152774 4.414234 42 H 3.376667 6.974594 5.196658 6.903843 5.945104 43 H 2.129151 6.963869 3.774066 6.532879 4.527396 44 H 2.968442 5.152022 2.547908 3.531927 2.452931 45 H 4.131424 4.675700 3.710336 2.390058 3.254261 46 H 4.352823 7.437191 6.381856 2.560868 3.053911 47 H 4.501100 8.582592 6.690347 3.847692 2.510265 48 H 3.199825 7.603739 5.766113 3.659117 2.478332 36 37 38 39 40 36 H 0.000000 37 H 2.267773 0.000000 38 H 4.688518 2.450506 0.000000 39 H 6.301478 4.942898 4.290057 0.000000 40 H 4.765345 4.284916 4.942019 2.467084 0.000000 41 H 8.180143 8.846377 10.142993 7.364161 5.437861 42 H 10.992454 12.210139 13.901729 11.580855 9.477845 43 H 9.605457 11.091013 13.059192 11.496302 9.191029 44 H 5.524119 6.711397 8.681676 7.993000 5.787222 45 H 4.824101 5.490510 7.199802 6.328374 4.282751 46 H 5.802471 6.807023 8.362290 6.283932 3.965643 47 H 5.430507 6.941619 8.820981 7.491760 5.123374 48 H 6.718690 8.074661 9.859158 7.989182 5.622566 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241533 4.711628 0.000000 45 H 4.477021 7.181935 6.118734 1.767684 0.000000 46 H 3.374894 6.438144 6.187987 4.650569 4.328000 47 H 4.723718 6.817599 6.074915 4.769185 4.904313 48 H 3.318263 5.105215 4.706131 4.427605 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189622795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791195803 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000000 -0.000026 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000004078 0.000001346 2 9 0.000002199 0.000003254 0.000001519 3 9 -0.000001566 -0.000001049 -0.000000550 4 8 -0.000000469 -0.000000883 -0.000000293 5 7 0.000002960 -0.000000952 0.000001053 6 7 0.000003364 -0.000002796 -0.000000679 7 7 0.000005172 -0.000002123 0.000000552 8 7 -0.000001058 0.000000857 -0.000000018 9 7 -0.000003134 -0.000005866 -0.000002585 10 6 0.000004278 -0.000002826 0.000000111 11 6 0.000004822 -0.000000896 0.000000108 12 6 0.000002347 0.000000660 0.000000656 13 6 0.000000120 0.000000646 0.000000463 14 6 -0.000000479 0.000002529 0.000000577 15 6 -0.000002793 0.000002509 0.000000252 16 6 -0.000000918 0.000001928 0.000000641 17 6 -0.000000528 0.000002456 0.000000723 18 6 -0.000000945 0.000001008 0.000000042 19 6 -0.000002720 -0.000004743 -0.000001937 20 6 -0.000001478 -0.000000481 -0.000000371 21 6 -0.000001019 -0.000000522 -0.000000236 22 6 -0.000001648 -0.000001751 -0.000000896 23 6 -0.000002145 -0.000003374 -0.000001454 24 6 -0.000002849 -0.000003235 -0.000001861 25 6 -0.000002043 -0.000002052 -0.000001169 26 6 0.000000435 0.000000842 0.000000326 27 6 -0.000000524 -0.000000346 -0.000000101 28 6 -0.000000396 0.000000018 -0.000000476 29 6 0.000000489 0.000001250 0.000000559 30 6 0.000001283 0.000002421 0.000001150 31 6 0.000001146 0.000002256 0.000000688 32 1 0.000004648 -0.000004657 -0.000000503 33 1 0.000004929 0.000000948 0.000001292 34 1 -0.000000952 -0.000000770 -0.000000554 35 1 0.000000011 0.000003434 0.000001079 36 1 -0.000000194 0.000002928 0.000000925 37 1 -0.000000253 0.000000568 0.000000117 38 1 -0.000001103 -0.000001878 -0.000000760 39 1 -0.000003329 -0.000004432 -0.000002111 40 1 -0.000002623 -0.000001957 -0.000001119 41 1 -0.000001364 -0.000001210 -0.000000600 42 1 0.000000461 0.000001399 0.000000522 43 1 0.000002097 0.000003421 0.000001539 44 1 0.000002863 0.000001638 0.000001149 45 1 0.000002128 -0.000000110 0.000000386 46 1 -0.000003325 0.000001412 -0.000000240 47 1 -0.000003270 0.000003760 0.000000505 48 1 -0.000002634 0.000002688 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000077 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= 3.68D-11 DEPred=-3.23D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00211 0.00302 0.00347 0.00641 Eigenvalues --- 0.00866 0.01133 0.01393 0.01687 0.01775 Eigenvalues --- 0.01850 0.01882 0.01932 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02235 0.02241 Eigenvalues --- 0.02251 0.02258 0.02269 0.02276 0.02282 Eigenvalues --- 0.02298 0.02310 0.02319 0.02324 0.02505 Eigenvalues --- 0.02548 0.02634 0.02821 0.03799 0.04558 Eigenvalues --- 0.04967 0.05019 0.05414 0.05435 0.05603 Eigenvalues --- 0.05705 0.05952 0.06019 0.06510 0.06850 Eigenvalues --- 0.07578 0.07910 0.08292 0.09626 0.12843 Eigenvalues --- 0.15524 0.15683 0.15799 0.15901 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16032 0.16094 0.16135 0.16679 0.17406 Eigenvalues --- 0.19086 0.19398 0.20905 0.22046 0.22204 Eigenvalues --- 0.22837 0.22937 0.23150 0.23874 0.24114 Eigenvalues --- 0.24469 0.24541 0.24630 0.24984 0.25006 Eigenvalues --- 0.25066 0.25662 0.25723 0.25834 0.26947 Eigenvalues --- 0.29462 0.29932 0.30757 0.31230 0.32236 Eigenvalues --- 0.33377 0.34238 0.34614 0.34952 0.35034 Eigenvalues --- 0.35092 0.35162 0.35333 0.35854 0.35950 Eigenvalues --- 0.35959 0.35999 0.36027 0.36041 0.36156 Eigenvalues --- 0.36439 0.36451 0.36519 0.36808 0.38248 Eigenvalues --- 0.39206 0.40409 0.41202 0.42241 0.42913 Eigenvalues --- 0.43291 0.43976 0.46116 0.46256 0.46838 Eigenvalues --- 0.47218 0.47470 0.47769 0.48090 0.48558 Eigenvalues --- 0.48843 0.49377 0.50130 0.52349 0.52712 Eigenvalues --- 0.53332 0.53768 0.54683 0.55839 0.60336 Eigenvalues --- 0.63791 0.67551 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.20599867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48591 0.51409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 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2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 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0.00000 0.00000 2.07445 A74 2.13968 -0.00000 -0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 -0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 -0.00000 -0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 0.00001 -0.00000 0.00001 3.13344 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22897 -0.00000 0.00001 0.00000 0.00001 1.22898 D6 -0.86700 0.00000 0.00001 0.00000 0.00001 -0.86698 D7 -2.94916 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D43 -0.95601 -0.00000 0.00000 -0.00000 0.00000 -0.95600 D44 1.10689 -0.00000 0.00000 0.00000 0.00000 1.10689 D45 1.07620 -0.00000 0.00000 -0.00000 0.00000 1.07620 D46 -3.08195 -0.00000 0.00000 -0.00000 0.00000 -3.08195 D47 -1.01905 -0.00000 0.00000 -0.00000 0.00000 -1.01905 D48 0.08199 0.00000 -0.00000 0.00000 0.00000 0.08199 D49 -3.06562 0.00000 -0.00000 0.00000 -0.00000 -3.06562 D50 2.17136 -0.00000 -0.00000 0.00000 -0.00000 2.17136 D51 -0.97624 -0.00000 -0.00000 -0.00000 -0.00000 -0.97625 D52 -2.00896 -0.00000 -0.00000 0.00000 -0.00000 -2.00896 D53 1.12662 -0.00000 -0.00000 0.00000 -0.00000 1.12662 D54 1.01923 0.00000 0.00000 0.00000 0.00000 1.01923 D55 3.11389 0.00000 0.00000 0.00000 0.00000 3.11389 D56 -1.07329 0.00000 0.00000 0.00000 0.00000 -1.07329 D57 -1.10628 0.00000 0.00000 0.00000 0.00000 -1.10627 D58 0.98838 -0.00000 0.00000 0.00000 0.00000 0.98838 D59 3.08439 0.00000 0.00000 0.00000 0.00000 3.08439 D60 3.09502 -0.00000 0.00000 0.00000 0.00000 3.09503 D61 -1.09351 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00592 D80 3.12111 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D81 -3.13921 0.00000 0.00000 -0.00000 0.00000 -3.13921 D82 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D83 0.00311 0.00000 0.00000 -0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 -0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D87 -3.12249 0.00000 0.00000 -0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 -0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 -0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 -0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 -0.00000 0.00000 -3.13476 D93 -3.14133 0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 -0.00000 -0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 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=-2.929230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100683 6.703114 2 9 0 -1.707137 11.025985 3.033200 3 9 0 2.316901 9.183273 -0.078970 4 8 0 1.179266 8.317536 4.484314 5 7 0 1.080579 11.284215 4.983508 6 7 0 2.361970 11.070290 5.345123 7 7 0 2.167765 13.017908 4.215783 8 7 0 -0.478477 7.325600 6.511442 9 7 0 3.572289 4.011939 12.032591 10 6 0 2.969817 12.137001 4.863584 11 6 0 0.986154 12.441973 4.309055 12 6 0 0.046444 10.312767 5.238649 13 6 0 0.063906 9.133632 4.236210 14 6 0 -1.255966 8.316077 4.393503 15 6 0 -1.256770 7.085939 3.485357 16 6 0 -1.425139 7.892693 5.822011 17 6 0 -2.169915 7.374453 8.070356 18 6 0 -0.876122 7.028284 7.795048 19 6 0 2.818159 4.523544 11.316133 20 6 0 0.069866 6.386680 8.713199 21 6 0 -0.204462 6.282035 10.080697 22 6 0 0.690291 5.670398 10.936739 23 6 0 1.888762 5.153196 10.434666 24 6 0 2.176276 5.255941 9.071137 25 6 0 1.271774 5.867291 8.223120 26 6 0 0.189269 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991249 28 6 0 1.313088 9.636219 0.689990 29 6 0 0.414738 10.538067 0.151303 30 6 0 -0.614916 11.000270 0.959066 31 6 0 -0.705586 10.541010 2.257562 32 1 0 4.028934 12.287430 4.991142 33 1 0 0.050768 12.814644 3.926052 34 1 0 1.005181 7.864189 5.326174 35 1 0 -2.084651 8.969949 4.122707 36 1 0 -2.727087 7.230724 8.979675 37 1 0 -1.118494 6.693087 10.485072 38 1 0 0.472175 5.595914 11.992044 39 1 0 3.102221 4.855724 8.684541 40 1 0 1.487718 5.941825 7.167878 41 1 0 1.940023 8.476307 2.378065 42 1 0 0.523890 10.870665 -0.869993 43 1 0 -1.342560 11.711139 0.596734 44 1 0 -0.908166 10.830490 5.204902 45 1 0 0.196292 9.918730 6.241035 46 1 0 -0.403639 6.452335 3.719975 47 1 0 -2.170090 6.510806 3.625975 48 1 0 -1.192593 7.383749 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781974 0.000000 5 N 5.380466 3.412001 5.618820 3.010004 0.000000 6 N 6.194153 4.680234 5.743140 3.117281 1.348515 7 N 7.487592 4.514546 5.759477 4.810690 2.185650 8 N 2.551247 5.224999 7.395851 2.800231 4.520605 9 N 9.329093 12.572121 13.229082 9.013391 10.429966 10 C 7.358593 5.143789 5.794796 4.235356 2.076258 11 C 6.300213 3.299492 5.625370 4.132673 1.343207 12 C 3.965948 2.906499 5.891333 2.415213 1.441611 13 C 3.993324 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753535 3.991395 5.465744 2.906719 5.033208 16 C 1.731890 4.204106 7.105634 2.958521 4.299318 17 C 1.712331 6.238653 9.477070 4.996610 5.948158 18 C 2.538659 6.272750 8.765816 4.104600 5.463184 19 C 8.172585 11.461545 12.321230 7.984616 9.424861 20 C 3.975886 7.546077 9.495912 4.779376 6.238428 21 C 4.689342 8.627300 10.862472 6.113711 7.256340 22 C 6.060636 9.843571 11.676129 6.991439 8.191961 23 C 6.749772 10.109493 11.267714 6.776660 8.243645 24 C 6.283676 9.210374 9.958322 5.604136 7.365416 25 C 4.971442 7.900716 9.000707 4.471121 6.314643 26 C 5.202104 2.364524 3.614915 2.348164 2.873062 27 C 6.351923 3.614241 2.343116 2.637949 3.661374 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737244 3.611890 2.346640 4.928514 4.934601 30 C 6.828650 2.344278 3.602020 4.779490 4.376238 31 C 5.526343 1.356437 4.054412 3.668097 3.342682 32 H 8.275962 6.190905 6.186509 4.912998 3.114369 33 H 6.216895 2.662089 5.861946 4.670026 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437977 35 H 2.842794 2.357292 6.088781 3.348067 4.014410 36 H 2.443359 7.127753 10.550512 6.053843 6.848245 37 H 4.411789 8.640075 11.384285 6.627791 7.495437 38 H 6.754909 10.700279 12.727197 8.017057 9.046906 39 H 7.106427 9.650892 9.805281 5.772678 7.688315 40 H 4.913502 7.290497 7.981938 3.597313 5.786050 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894438 43 H 7.263179 2.557091 4.498704 5.743642 5.029677 44 H 3.697315 2.322254 6.405754 3.345379 2.051825 45 H 3.621539 3.890921 6.706738 2.572183 2.056183 46 H 4.225614 4.805105 5.412148 2.562962 5.210229 47 H 3.539993 4.577395 6.403264 3.901180 5.932553 48 H 4.648204 3.725871 4.679933 3.267337 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683936 0.000000 9 N 9.798338 12.007608 7.607375 0.000000 10 C 1.318799 1.356072 6.144570 10.852386 0.000000 11 C 2.201777 1.317803 5.759593 11.722055 2.082169 12 C 2.438614 3.586648 3.289181 9.914115 3.466210 13 C 3.203347 4.417492 2.956322 9.966145 4.225890 14 C 4.645507 5.818997 2.463980 10.009661 5.716440 15 C 5.694652 6.888339 3.133747 10.287104 6.728802 16 C 4.966562 6.461946 1.301183 8.865993 6.184527 17 C 6.451673 8.094552 2.300774 7.744593 7.705978 18 C 5.729326 7.612619 1.376286 6.844229 7.034466 19 C 8.872483 11.090185 6.465631 1.159209 9.981138 20 C 6.207567 8.282579 2.455603 5.378172 7.503029 21 C 7.206915 9.241031 3.728766 4.819448 8.460198 22 C 7.951070 10.066781 4.867131 3.501042 9.159498 23 C 7.819167 10.030256 5.070981 2.586522 8.998843 24 C 6.908279 9.155472 4.228859 3.502371 8.104456 25 C 6.045047 8.245779 2.849542 4.821491 7.312941 26 C 3.636328 4.166633 4.412748 11.318212 4.269684 27 C 4.016404 4.537239 5.171993 11.535200 4.479394 28 C 4.982668 4.959588 6.514443 12.860448 5.139801 29 C 5.572320 5.073728 7.181166 13.918531 5.593802 30 C 5.301344 4.735017 6.659631 13.747451 5.421045 31 C 4.384412 4.269168 5.337222 12.509204 4.779867 32 H 2.094159 2.144465 6.873705 10.875398 1.077325 33 H 3.224622 2.146377 6.090479 12.474161 3.139906 34 H 3.481425 5.398647 1.973874 8.148982 4.725538 35 H 5.067364 5.871769 3.315076 10.915544 6.010555 36 H 7.338306 8.952415 3.340273 7.704740 8.571375 37 H 7.595565 9.492462 4.074240 5.620215 8.829021 38 H 8.815990 10.882612 5.825166 3.481569 9.991946 39 H 7.093696 9.352233 4.862515 3.484591 8.224005 40 H 5.512523 7.697290 2.492321 5.633413 6.773965 41 H 3.963612 4.904611 4.925248 10.761262 4.543013 42 H 6.484293 5.760042 8.249715 14.926873 6.360823 43 H 6.056520 5.208411 7.413727 14.635992 6.081444 44 H 3.281913 3.901858 3.765094 10.638819 4.106363 45 H 2.611304 4.194431 2.693093 8.934744 3.809270 46 H 5.622740 7.068570 2.925829 9.532215 6.708463 47 H 6.654618 7.842655 3.442581 10.482865 7.720389 48 H 5.887551 6.796171 4.133665 11.228732 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696515 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477732 17 C 7.056055 4.643760 4.773400 3.903998 4.683939 18 C 6.702853 4.263113 4.240456 3.656938 4.326852 19 C 10.731118 8.839305 8.886176 8.882826 9.191952 20 C 7.543384 5.242824 5.252543 4.913265 5.438682 21 C 8.524919 6.305171 6.508583 6.130837 6.726970 22 C 9.479870 7.377964 7.568582 7.321302 7.830574 23 C 9.563685 7.550755 7.589125 7.509246 7.869102 24 C 8.702463 6.692955 6.547909 6.559343 6.807029 25 C 7.656887 5.492792 5.293711 5.201152 5.506817 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555683 3.569900 28 C 4.590945 4.769948 3.793247 4.696683 4.574077 29 C 4.608501 5.105633 4.333819 5.071958 5.082031 30 C 3.983009 4.384619 3.832076 4.405814 4.702777 31 C 3.268680 3.082941 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892531 34 H 4.689456 2.631040 1.919767 2.487341 3.018395 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922118 5.584509 5.823329 4.937120 5.689493 37 H 8.696114 6.479515 6.811946 6.305569 7.012094 38 H 10.303446 8.248533 8.534348 8.253701 8.807562 39 H 9.009650 7.140817 6.878918 7.027151 7.141862 40 H 7.118733 4.990424 4.561748 4.567497 4.733093 41 H 4.512770 3.891165 2.721138 3.781800 3.657691 42 H 5.431872 6.152618 5.413148 6.115407 6.038541 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176916 4.172754 2.770279 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829363 7.190210 6.534547 10.544228 7.368999 28 C 6.072513 8.468571 7.878821 11.887792 8.745113 29 C 6.522276 8.910684 8.509508 12.907531 9.521503 30 C 5.827670 8.132344 7.910470 12.688689 9.048796 31 C 4.498516 6.779375 6.559884 11.431727 7.715895 32 H 7.053437 8.487911 7.718813 10.087092 8.021645 33 H 5.477094 7.190436 7.022123 11.446138 8.014728 34 H 2.480548 4.225116 3.214556 7.094110 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720404 2.721641 4.571084 2.155369 38 H 6.851591 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755259 4.030529 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274643 9.812468 6.928055 42 H 7.579574 9.970452 9.581589 13.930229 10.590081 43 H 6.472316 8.680229 8.600140 13.560185 9.809272 44 H 3.046102 4.663372 4.600723 9.539927 5.745620 45 H 2.628582 3.926665 3.452492 7.857406 4.313114 46 H 2.745295 4.784960 4.142605 8.473596 5.016054 47 H 2.699470 4.527516 4.395828 9.379252 5.559915 48 H 3.427649 5.714218 5.375813 10.151185 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015838 9.055602 9.005371 7.893682 6.682487 27 C 8.709650 9.623447 9.377887 8.150409 7.057271 28 C 10.086570 11.005066 10.741863 9.496082 8.423454 29 C 10.820817 11.836206 11.701160 10.515100 9.365089 30 C 10.277858 11.387056 11.412435 10.324426 9.092500 31 C 8.921404 10.049848 10.130361 9.091859 7.832081 32 H 8.938120 9.501672 9.225486 8.337898 7.698429 33 H 8.978852 10.029904 10.219494 9.387421 8.259622 34 H 5.154797 6.032438 5.850375 4.711600 3.528593 35 H 6.801297 8.063397 8.378332 7.512411 6.140477 36 H 2.911339 4.235940 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093176 8.715189 7.431271 6.435697 42 H 11.895530 12.902301 12.741571 11.536099 10.405661 43 H 10.987083 12.146552 12.256955 11.219059 9.957262 44 H 6.705000 7.876266 8.210049 7.452326 6.204444 45 H 5.303693 6.351534 6.569726 5.802707 4.636753 46 H 6.366118 7.340966 7.213178 6.059889 4.840206 47 H 6.751256 7.895272 8.042117 7.079221 5.778778 48 H 7.782363 8.869586 8.853209 7.735908 6.466317 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153254 5.736258 6.288619 6.283292 33 H 3.376235 4.281196 4.708283 4.423122 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036205 36 H 7.235179 8.258837 9.530388 9.937290 9.110484 37 H 8.322784 9.153680 10.512766 11.132001 10.466623 38 H 10.034787 10.649481 12.031942 12.830874 12.333508 39 H 8.112796 8.187427 9.485093 10.598479 10.547773 40 H 5.856715 6.111259 7.459362 8.456303 8.279992 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433402 5.669316 6.125042 5.452246 46 H 3.359961 3.613391 4.718589 5.486198 5.324563 47 H 3.996694 4.612986 5.524559 5.913841 5.448510 48 H 2.664249 3.040056 3.796814 4.215797 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416840 5.368463 5.232423 0.000000 35 H 2.801575 7.009692 4.402314 3.495440 0.000000 36 H 7.760881 9.333943 8.027188 5.261100 5.198824 37 H 9.092245 9.379550 9.047727 5.700499 6.826218 38 H 10.981860 10.316955 10.832722 7.061373 8.935767 39 H 9.387649 8.350465 9.762120 4.972632 8.039952 40 H 7.076319 7.173749 7.733686 2.705586 5.586091 41 H 3.358089 5.071132 4.978625 3.152771 4.414233 42 H 3.376667 6.974629 5.196627 6.903841 5.945103 43 H 2.129151 6.963899 3.774048 6.532879 4.527395 44 H 2.968443 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675694 3.710343 2.390064 3.254259 46 H 4.352826 7.437197 6.381843 2.560856 3.053911 47 H 4.501098 8.582597 6.690339 3.847684 2.510264 48 H 3.199826 7.603750 5.766099 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846353 10.142970 7.364168 5.437875 42 H 10.992451 12.210121 13.901714 11.580865 9.477858 43 H 9.605453 11.090999 13.059185 11.496322 9.191049 44 H 5.524102 6.711374 8.681672 7.993055 5.787278 45 H 4.824072 5.490472 7.199788 6.328442 4.282825 46 H 5.802477 6.807019 8.362274 6.283879 3.965587 47 H 5.430527 6.941634 8.820980 7.491706 5.123316 48 H 6.718701 8.074662 9.859148 7.989140 5.622526 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477021 7.181936 6.118736 1.767684 0.000000 46 H 3.374898 6.438148 6.187990 4.650570 4.327996 47 H 4.723717 6.817597 6.074914 4.769186 4.904309 48 H 3.318259 5.105215 4.706133 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189804301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791377259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000012 0.000014 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3132 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000007 0.000003821 0.000001242 2 9 0.000002253 0.000003246 0.000001469 3 9 -0.000001424 -0.000001099 -0.000000646 4 8 -0.000000646 -0.000000844 -0.000000395 5 7 0.000003265 -0.000000766 0.000000444 6 7 0.000003312 -0.000002642 -0.000000162 7 7 0.000005172 -0.000002099 0.000000543 8 7 -0.000001001 0.000000772 0.000000040 9 7 -0.000003034 -0.000005917 -0.000002427 10 6 0.000004389 -0.000003160 -0.000000232 11 6 0.000004653 -0.000000491 0.000000672 12 6 0.000002232 0.000000432 0.000000577 13 6 0.000000261 0.000000614 0.000000233 14 6 -0.000000672 0.000002362 0.000000578 15 6 -0.000002679 0.000002567 0.000000285 16 6 -0.000000801 0.000002199 0.000000479 17 6 -0.000000441 0.000002535 0.000000683 18 6 -0.000001005 0.000000922 0.000000212 19 6 -0.000003014 -0.000004544 -0.000002327 20 6 -0.000001418 -0.000000510 -0.000000403 21 6 -0.000001001 -0.000000526 -0.000000382 22 6 -0.000001324 -0.000001941 -0.000000951 23 6 -0.000002168 -0.000003378 -0.000001409 24 6 -0.000002734 -0.000003314 -0.000001463 25 6 -0.000002259 -0.000001926 -0.000001065 26 6 0.000000355 0.000000898 0.000000288 27 6 -0.000000611 -0.000000233 -0.000000145 28 6 -0.000000471 -0.000000048 -0.000000107 29 6 0.000000399 0.000001306 0.000000482 30 6 0.000001307 0.000002409 0.000001087 31 6 0.000001256 0.000002182 0.000000963 32 1 0.000004633 -0.000004643 -0.000000525 33 1 0.000004905 0.000000770 0.000001270 34 1 -0.000000907 -0.000000819 -0.000000445 35 1 0.000000037 0.000003452 0.000001113 36 1 -0.000000196 0.000002995 0.000000891 37 1 -0.000000294 0.000000542 0.000000106 38 1 -0.000001109 -0.000001890 -0.000000836 39 1 -0.000003404 -0.000004371 -0.000002098 40 1 -0.000002614 -0.000001915 -0.000001166 41 1 -0.000001330 -0.000001255 -0.000000667 42 1 0.000000436 0.000001416 0.000000515 43 1 0.000002114 0.000003429 0.000001520 44 1 0.000002838 0.000001670 0.000001111 45 1 0.000002114 -0.000000048 0.000000464 46 1 -0.000003358 0.000001392 -0.000000239 47 1 -0.000003332 0.000003704 0.000000499 48 1 -0.000002690 0.000002747 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000040 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -9.09D-13 DEPred=-2.93D-11 R= 3.10D-02 Trust test= 3.10D-02 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00109 0.00220 0.00319 0.00347 0.00651 Eigenvalues --- 0.00867 0.01138 0.01394 0.01688 0.01773 Eigenvalues --- 0.01850 0.01889 0.01933 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02241 Eigenvalues --- 0.02251 0.02258 0.02269 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02319 0.02326 0.02534 Eigenvalues --- 0.02544 0.02646 0.02825 0.03799 0.04560 Eigenvalues --- 0.04976 0.05044 0.05435 0.05446 0.05611 Eigenvalues --- 0.05705 0.05944 0.06233 0.06508 0.06918 Eigenvalues --- 0.07590 0.08085 0.08302 0.09647 0.12857 Eigenvalues --- 0.15565 0.15706 0.15826 0.15900 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16034 0.16140 0.16142 0.16671 0.17436 Eigenvalues --- 0.19116 0.19388 0.21152 0.22045 0.22187 Eigenvalues --- 0.22845 0.22954 0.23243 0.23877 0.24120 Eigenvalues --- 0.24487 0.24602 0.24752 0.24993 0.25008 Eigenvalues --- 0.25070 0.25664 0.25731 0.25993 0.26949 Eigenvalues --- 0.29482 0.30004 0.30772 0.31343 0.32338 Eigenvalues --- 0.33330 0.34186 0.34650 0.34954 0.35038 Eigenvalues --- 0.35101 0.35185 0.35335 0.35858 0.35950 Eigenvalues --- 0.35958 0.36001 0.36028 0.36045 0.36163 Eigenvalues --- 0.36449 0.36458 0.36535 0.36806 0.38237 Eigenvalues --- 0.39201 0.40506 0.41240 0.42243 0.42924 Eigenvalues --- 0.43322 0.44016 0.46128 0.46238 0.46866 Eigenvalues --- 0.47234 0.47480 0.47782 0.48124 0.48696 Eigenvalues --- 0.48853 0.49453 0.50198 0.52249 0.52893 Eigenvalues --- 0.53383 0.53826 0.54711 0.55858 0.60339 Eigenvalues --- 0.63846 0.67537 1.28604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.83016906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58933 0.41067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 -0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 -0.00000 2.12619 A5 2.23860 0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 0.00000 -0.00000 1.78415 A7 1.78504 0.00000 -0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 0.00000 0.00000 -0.00000 0.00000 1.92935 A43 2.10614 0.00000 -0.00000 0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 -0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 0.00000 2.09817 A53 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 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0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 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 0.000014 0.000004 NO Predicted change in Energy=-1.026553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100668 6.703107 2 9 0 -1.707131 11.025991 3.033209 3 9 0 2.316892 9.183273 -0.078977 4 8 0 1.179264 8.317525 4.484307 5 7 0 1.080588 11.284207 4.983507 6 7 0 2.361982 11.070275 5.345105 7 7 0 2.167769 13.017904 4.215785 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572292 4.011962 12.032603 10 6 0 2.969827 12.136989 4.863569 11 6 0 0.986158 12.441971 4.309066 12 6 0 0.046453 10.312759 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255968 8.316077 4.393502 15 6 0 -1.256779 7.085941 3.485353 16 6 0 -1.425140 7.892690 5.822009 17 6 0 -2.169921 7.374438 8.070350 18 6 0 -0.876125 7.028279 7.795045 19 6 0 2.818161 4.523562 11.316142 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204473 6.282023 10.080695 22 6 0 0.690281 5.670392 10.936739 23 6 0 1.888763 5.153208 10.434672 24 6 0 2.176285 5.255964 9.071146 25 6 0 1.271782 5.867308 8.223126 26 6 0 0.189269 9.631601 2.808900 27 6 0 1.219461 9.178802 1.991245 28 6 0 1.313083 9.636221 0.689987 29 6 0 0.414735 10.538075 0.151305 30 6 0 -0.614914 11.000279 0.959072 31 6 0 -0.705583 10.541016 2.257567 32 1 0 4.028945 12.287414 4.991116 33 1 0 0.050769 12.814648 3.926076 34 1 0 1.005181 7.864181 5.326169 35 1 0 -2.084650 8.969953 4.122709 36 1 0 -2.727095 7.230705 8.979667 37 1 0 -1.118512 6.693061 10.485065 38 1 0 0.472159 5.595898 11.992042 39 1 0 3.102238 4.855761 8.684554 40 1 0 1.487733 5.941852 7.167886 41 1 0 1.940016 8.476300 2.378056 42 1 0 0.523886 10.870677 -0.869989 43 1 0 -1.342557 11.711153 0.596745 44 1 0 -0.908156 10.830484 5.204910 45 1 0 0.196306 9.918719 6.241035 46 1 0 -0.403649 6.452334 3.719968 47 1 0 -2.170101 6.510811 3.625972 48 1 0 -1.192603 7.383754 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380479 3.411995 5.618818 3.010007 0.000000 6 N 6.194171 4.680225 5.743124 3.117279 1.348515 7 N 7.487604 4.514538 5.759481 4.810697 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520601 9 N 9.329093 12.572112 13.229092 9.013391 10.429952 10 C 7.358609 5.143779 5.794784 4.235358 2.076258 11 C 6.300222 3.299487 5.625379 4.132681 1.343207 12 C 3.965960 2.906498 5.891332 2.415213 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753527 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958522 4.299320 17 C 1.712331 6.238654 9.477072 4.996614 5.948167 18 C 2.538659 6.272747 8.765819 4.104603 5.463186 19 C 8.172585 11.461537 12.321239 7.984617 9.424848 20 C 3.975885 7.546072 9.495917 4.779378 6.238425 21 C 4.689341 8.627298 10.862480 6.113718 7.256346 22 C 6.060636 9.843567 11.676138 6.991444 8.191962 23 C 6.749772 10.109485 11.267721 6.776661 8.243634 24 C 6.283677 9.210364 9.958327 5.604132 7.365396 25 C 4.971443 7.900707 9.000711 4.471117 6.314624 26 C 5.202107 2.364524 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828652 2.344278 3.602020 4.779490 4.376233 31 C 5.526346 1.356437 4.054412 3.668097 3.342677 32 H 8.275980 6.190893 6.186491 4.912999 3.114369 33 H 6.216899 2.662089 5.861966 4.670036 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127754 10.550515 6.053848 6.848257 37 H 4.411788 8.640076 11.384294 6.627802 7.495453 38 H 6.754908 10.700276 12.727207 8.017065 9.046912 39 H 7.106428 9.650879 9.805285 5.772670 7.688286 40 H 4.913504 7.290486 7.981939 3.597300 5.786021 41 H 6.502935 4.497981 2.584349 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894433 43 H 7.263180 2.557091 4.498704 5.743642 5.029671 44 H 3.697324 2.322255 6.405756 3.345379 2.051825 45 H 3.621557 3.890921 6.706737 2.572182 2.056183 46 H 4.225607 4.805106 5.412149 2.562961 5.210230 47 H 3.539981 4.577397 6.403265 3.901179 5.932553 48 H 4.648197 3.725873 4.679934 3.267336 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683933 0.000000 9 N 9.798329 12.007594 7.607375 0.000000 10 C 1.318799 1.356072 6.144570 10.852377 0.000000 11 C 2.201777 1.317803 5.759588 11.722038 2.082169 12 C 2.438614 3.586648 3.289174 9.914100 3.466210 13 C 3.203343 4.417495 2.956320 9.966142 4.225888 14 C 4.645505 5.818997 2.463981 10.009663 5.716438 15 C 5.694649 6.888341 3.133752 10.287116 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184531 17 C 6.451691 8.094561 2.300774 7.744592 7.705994 18 C 5.729335 7.612621 1.376286 6.844230 7.034473 19 C 8.872476 11.090172 6.465632 1.159209 9.981131 20 C 6.207570 8.282576 2.455603 5.378172 7.503032 21 C 7.206931 9.241038 3.728767 4.819448 8.460213 22 C 7.951081 10.066783 4.867132 3.501042 9.159509 23 C 7.819163 10.030246 5.070982 2.586522 8.998838 24 C 6.908261 9.155452 4.228859 3.502371 8.104438 25 C 6.045031 8.245762 2.849542 4.821491 7.312925 26 C 3.636317 4.166633 4.412747 11.318211 4.269676 27 C 4.016392 4.537242 5.171995 11.535204 4.479386 28 C 4.982653 4.959589 6.514445 12.860454 5.139789 29 C 5.572303 5.073724 7.181166 13.918533 5.593787 30 C 5.301330 4.735010 6.659630 13.747449 5.421030 31 C 4.384400 4.269163 5.337220 12.509200 4.779855 32 H 2.094159 2.144465 6.873706 10.875393 1.077325 33 H 3.224622 2.146377 6.090472 12.474140 3.139906 34 H 3.481423 5.398650 1.973875 8.148982 4.725540 35 H 5.067361 5.871767 3.315076 10.915544 6.010552 36 H 7.338327 8.952426 3.340273 7.704739 8.571394 37 H 7.595593 9.492479 4.074241 5.620214 8.829048 38 H 8.816009 10.882621 5.825166 3.481569 9.991964 39 H 7.093665 9.352203 4.862515 3.484592 8.223974 40 H 5.512492 7.697263 2.492321 5.633413 6.773936 41 H 3.963602 4.904618 4.925251 10.761269 4.543008 42 H 6.484276 5.760038 8.249716 14.926876 6.360806 43 H 6.056505 5.208400 7.413726 14.635987 6.081428 44 H 3.281914 3.901857 3.765084 10.638800 4.106363 45 H 2.611308 4.194431 2.693086 8.934726 3.809272 46 H 5.622737 7.068574 2.925837 9.532231 6.708463 47 H 6.654615 7.842656 3.442588 10.482880 7.720387 48 H 5.887544 6.796172 4.133670 11.228745 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891822 2.504387 1.499503 2.477731 17 C 7.056059 4.643766 4.773403 3.903998 4.683936 18 C 6.702851 4.263111 4.240457 3.656938 4.326855 19 C 10.731102 8.839291 8.886173 8.882828 9.191963 20 C 7.543377 5.242818 5.252542 4.913266 5.438688 21 C 8.524920 6.305172 6.508586 6.130838 6.726973 22 C 9.479867 7.377961 7.568584 7.321303 7.830580 23 C 9.563672 7.550743 7.589123 7.509248 7.869112 24 C 8.702442 6.692935 6.547903 6.559344 6.807043 25 C 7.656869 5.492773 5.293705 5.201154 5.506830 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634206 2.525313 3.555683 3.569900 28 C 4.590953 4.769947 3.793247 4.696683 4.574077 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567134 33 H 1.077275 2.825299 3.694086 4.707779 5.892537 34 H 4.689459 2.631037 1.919766 2.487342 3.018397 35 H 4.638912 2.755006 2.157771 1.089770 2.154319 36 H 7.922124 5.584517 5.823333 4.937120 5.689488 37 H 8.696124 6.479524 6.811952 6.305570 7.012093 38 H 10.303448 8.248533 8.534351 8.253702 8.807566 39 H 9.009621 7.140792 6.878908 7.027153 7.141879 40 H 7.118706 4.990398 4.561736 4.567498 4.733110 41 H 4.512781 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094056 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210685 46 H 6.176921 4.172754 2.770279 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427313 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190213 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887797 8.745116 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132345 7.910470 12.688686 9.048796 31 C 4.498516 6.779376 6.559883 11.431724 7.715894 32 H 7.053441 8.487930 7.718823 10.087088 8.021652 33 H 5.477093 7.190434 7.022116 11.446119 8.014717 34 H 2.480550 4.225121 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326279 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030531 2.676094 4.581443 2.143879 41 H 4.850329 7.106890 6.274647 9.812475 6.928061 42 H 7.579575 9.970453 9.581590 13.930232 10.590083 43 H 6.472315 8.680230 8.600139 13.560181 9.809270 44 H 3.046100 4.663373 4.600717 9.539909 5.745608 45 H 2.628586 3.926676 3.452492 7.857388 4.313106 46 H 2.745296 4.784958 4.142609 8.473611 5.016063 47 H 2.699470 4.527510 4.395830 9.379266 5.559922 48 H 3.427649 5.714215 5.375816 10.151197 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055604 9.005370 7.893679 6.682483 27 C 8.709657 9.623453 9.377891 8.150410 7.057271 28 C 10.086576 11.005073 10.741867 9.496083 8.423455 29 C 10.820821 11.836209 11.701162 10.515099 9.365088 30 C 10.277859 11.387057 11.412433 10.324422 9.092496 31 C 8.921405 10.049848 10.130358 9.091853 7.832075 32 H 8.938141 9.501689 9.225485 8.337882 7.698415 33 H 8.978845 10.029894 10.219477 9.387399 8.259603 34 H 5.154804 6.032443 5.850376 4.711596 3.528588 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093185 8.715195 7.431275 6.435699 42 H 11.895534 12.902305 12.741574 11.536099 10.405661 43 H 10.987082 12.146551 12.256952 11.219054 9.957257 44 H 6.704994 7.876257 8.210033 7.452304 6.204424 45 H 5.303694 6.351530 6.569711 5.802683 4.636729 46 H 6.366123 7.340975 7.213192 6.059907 4.840223 47 H 6.751258 7.895278 8.042130 7.079240 5.778796 48 H 7.782367 8.869592 8.853220 7.735922 6.466329 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153496 5.153241 5.736240 6.288599 6.283273 33 H 3.376248 4.281213 4.708302 4.423138 3.540929 34 H 3.182158 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235182 8.258840 9.530390 9.937291 9.110485 37 H 8.322790 9.153689 10.512774 11.132007 10.466627 38 H 10.034791 10.649489 12.031950 12.830879 12.333510 39 H 8.112790 8.187425 9.485093 10.598477 10.547767 40 H 5.856707 6.111255 7.459360 8.456299 8.279986 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125041 5.452245 46 H 3.359961 3.613392 4.718590 5.486200 5.324564 47 H 3.996694 4.612986 5.524560 5.913843 5.448511 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739160 0.000000 33 H 2.919828 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801574 7.009689 4.402313 3.495440 0.000000 36 H 7.760882 9.333966 8.027186 5.261105 5.198823 37 H 9.092249 9.379584 9.047728 5.700509 6.826217 38 H 10.981861 10.316980 10.832716 7.061380 8.935767 39 H 9.387640 8.350433 9.762093 4.972624 8.039952 40 H 7.076311 7.173719 7.733662 2.705573 5.586092 41 H 3.358089 5.071124 4.978643 3.152773 4.414232 42 H 3.376667 6.974607 5.196644 6.903842 5.945103 43 H 2.129151 6.963878 3.774056 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452932 45 H 4.131425 4.675697 3.710340 2.390060 3.254262 46 H 4.352827 7.437195 6.381851 2.560859 3.053911 47 H 4.501099 8.582595 6.690342 3.847687 2.510264 48 H 3.199827 7.603743 5.766107 3.659108 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180141 8.846363 10.142980 7.364169 5.437873 42 H 10.992452 12.210127 13.901720 11.580864 9.477856 43 H 9.605453 11.091002 13.059185 11.496315 9.191042 44 H 5.524105 6.711376 8.681666 7.993029 5.787252 45 H 4.824085 5.490484 7.199789 6.328410 4.282792 46 H 5.802474 6.807020 8.362281 6.283901 3.965609 47 H 5.430520 6.941629 8.820983 7.491729 5.123340 48 H 6.718697 8.074661 9.859152 7.989157 5.622541 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374898 6.438150 6.187992 4.650568 4.327996 47 H 4.723717 6.817599 6.074915 4.769185 4.904311 48 H 3.318258 5.105217 4.706135 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190685134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792258084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000006 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3052 1626. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000003868 0.000001208 2 9 0.000002217 0.000003234 0.000001496 3 9 -0.000001439 -0.000001095 -0.000000613 4 8 -0.000000620 -0.000000886 -0.000000405 5 7 0.000003255 -0.000000873 0.000000488 6 7 0.000003162 -0.000002516 -0.000000121 7 7 0.000005269 -0.000001935 0.000000460 8 7 -0.000001159 0.000000790 -0.000000039 9 7 -0.000003121 -0.000005882 -0.000002527 10 6 0.000004454 -0.000003256 -0.000000196 11 6 0.000004541 -0.000000707 0.000000679 12 6 0.000002258 0.000000493 0.000000594 13 6 0.000000191 0.000000737 0.000000340 14 6 -0.000000669 0.000002355 0.000000577 15 6 -0.000002686 0.000002522 0.000000262 16 6 -0.000000644 0.000002152 0.000000604 17 6 -0.000000420 0.000002559 0.000000735 18 6 -0.000000935 0.000000960 0.000000064 19 6 -0.000002653 -0.000004769 -0.000001964 20 6 -0.000001431 -0.000000503 -0.000000493 21 6 -0.000000986 -0.000000513 -0.000000281 22 6 -0.000001485 -0.000001857 -0.000000846 23 6 -0.000002341 -0.000003279 -0.000001521 24 6 -0.000002740 -0.000003293 -0.000001725 25 6 -0.000002222 -0.000001963 -0.000001110 26 6 0.000000316 0.000000858 0.000000388 27 6 -0.000000582 -0.000000244 -0.000000157 28 6 -0.000000517 0.000000049 -0.000000247 29 6 0.000000412 0.000001258 0.000000542 30 6 0.000001342 0.000002380 0.000001071 31 6 0.000001311 0.000002191 0.000000869 32 1 0.000004665 -0.000004625 -0.000000514 33 1 0.000004912 0.000000816 0.000001242 34 1 -0.000000892 -0.000000816 -0.000000470 35 1 0.000000032 0.000003433 0.000001112 36 1 -0.000000231 0.000002984 0.000000937 37 1 -0.000000295 0.000000568 0.000000114 38 1 -0.000001081 -0.000001877 -0.000000828 39 1 -0.000003386 -0.000004418 -0.000002090 40 1 -0.000002632 -0.000001940 -0.000001135 41 1 -0.000001306 -0.000001271 -0.000000640 42 1 0.000000432 0.000001402 0.000000549 43 1 0.000002106 0.000003422 0.000001520 44 1 0.000002912 0.000001653 0.000001127 45 1 0.000002094 -0.000000021 0.000000374 46 1 -0.000003371 0.000001404 -0.000000244 47 1 -0.000003322 0.000003714 0.000000495 48 1 -0.000002685 0.000002737 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005882 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000032 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= -6.37D-12 DEPred=-1.03D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00207 0.00295 0.00347 0.00640 Eigenvalues --- 0.00866 0.01135 0.01393 0.01687 0.01775 Eigenvalues --- 0.01850 0.01876 0.01933 0.02112 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02234 0.02241 Eigenvalues --- 0.02251 0.02258 0.02269 0.02276 0.02283 Eigenvalues --- 0.02299 0.02310 0.02319 0.02324 0.02509 Eigenvalues --- 0.02546 0.02611 0.02825 0.03797 0.04554 Eigenvalues --- 0.04956 0.05022 0.05395 0.05437 0.05601 Eigenvalues --- 0.05705 0.05947 0.06021 0.06511 0.06814 Eigenvalues --- 0.07588 0.07807 0.08296 0.09624 0.12846 Eigenvalues --- 0.15498 0.15642 0.15782 0.15900 0.15984 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16033 0.16098 0.16136 0.16674 0.17418 Eigenvalues --- 0.19085 0.19370 0.21020 0.22048 0.22214 Eigenvalues --- 0.22822 0.22917 0.23164 0.23874 0.24122 Eigenvalues --- 0.24488 0.24585 0.24669 0.24979 0.25006 Eigenvalues --- 0.25072 0.25657 0.25728 0.25802 0.26962 Eigenvalues --- 0.29472 0.29934 0.30767 0.31143 0.32393 Eigenvalues --- 0.33372 0.34227 0.34592 0.34954 0.35032 Eigenvalues --- 0.35091 0.35176 0.35329 0.35853 0.35950 Eigenvalues --- 0.35954 0.36000 0.36028 0.36042 0.36153 Eigenvalues --- 0.36441 0.36457 0.36526 0.36798 0.38255 Eigenvalues --- 0.39241 0.40432 0.41261 0.42247 0.42911 Eigenvalues --- 0.43270 0.43973 0.46113 0.46246 0.46808 Eigenvalues --- 0.47216 0.47472 0.47744 0.48106 0.48591 Eigenvalues --- 0.48839 0.49378 0.50131 0.52086 0.52661 Eigenvalues --- 0.53350 0.53785 0.54683 0.55852 0.60344 Eigenvalues --- 0.63762 0.67579 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.03364008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97934955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 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0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.396389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100701 6.703119 2 9 0 -1.707146 11.025974 3.033189 3 9 0 2.316917 9.183281 -0.078960 4 8 0 1.179269 8.317547 4.484322 5 7 0 1.080564 11.284225 4.983511 6 7 0 2.361953 11.070310 5.345141 7 7 0 2.167749 13.017918 4.215785 8 7 0 -0.478476 7.325596 6.511439 9 7 0 3.572282 4.011910 12.032578 10 6 0 2.969799 12.137021 4.863601 11 6 0 0.986140 12.441976 4.309048 12 6 0 0.046433 10.312773 5.238648 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256755 7.085932 3.485360 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169906 7.374469 8.070361 18 6 0 -0.876118 7.028289 7.795048 19 6 0 2.818154 4.523522 11.316123 20 6 0 0.069868 6.386679 8.713197 21 6 0 -0.204439 6.282071 10.080702 22 6 0 0.690311 5.670427 10.936741 23 6 0 1.888760 5.153182 10.434658 24 6 0 2.176253 5.255890 9.071123 25 6 0 1.271754 5.867248 8.223108 26 6 0 0.189271 9.631603 2.808901 27 6 0 1.219473 9.178811 1.991255 28 6 0 1.313098 9.636223 0.689995 29 6 0 0.414743 10.538063 0.151302 30 6 0 -0.614916 11.000261 0.959060 31 6 0 -0.705588 10.541004 2.257556 32 1 0 4.028914 12.287457 4.991169 33 1 0 0.050757 12.814640 3.926032 34 1 0 1.005183 7.864198 5.326180 35 1 0 -2.084650 8.969939 4.122700 36 1 0 -2.727076 7.230746 8.979683 37 1 0 -1.118452 6.693159 10.485083 38 1 0 0.472213 5.595971 11.992052 39 1 0 3.102181 4.855639 8.684519 40 1 0 1.487681 5.941754 7.167860 41 1 0 1.940034 8.476320 2.378076 42 1 0 0.523897 10.870660 -0.869994 43 1 0 -1.342564 11.711124 0.596724 44 1 0 -0.908180 10.830491 5.204895 45 1 0 0.196278 9.918737 6.241035 46 1 0 -0.403623 6.452333 3.719986 47 1 0 -2.170074 6.510795 3.625974 48 1 0 -1.192573 7.383739 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781974 0.000000 5 N 5.380445 3.412005 5.618821 3.010002 0.000000 6 N 6.194130 4.680241 5.743151 3.117283 1.348515 7 N 7.487572 4.514552 5.759473 4.810685 2.185650 8 N 2.551247 5.225002 7.395849 2.800231 4.520610 9 N 9.329092 12.572130 13.229074 9.013390 10.429984 10 C 7.358570 5.143797 5.794803 4.235355 2.076258 11 C 6.300195 3.299495 5.625360 4.132667 1.343207 12 C 3.965930 2.906500 5.891333 2.415212 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753547 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299315 17 C 1.712331 6.238648 9.477068 4.996604 5.948142 18 C 2.538659 6.272750 8.765813 4.104597 5.463180 19 C 8.172584 11.461553 12.321222 7.984615 9.424876 20 C 3.975885 7.546080 9.495907 4.779373 6.238431 21 C 4.689343 8.627292 10.862458 6.113697 7.256317 22 C 6.060637 9.843567 11.676115 6.991427 8.191946 23 C 6.749771 10.109499 11.267706 6.776658 8.243657 24 C 6.283675 9.210390 9.958323 5.604147 7.365455 25 C 4.971441 7.900731 9.000710 4.471135 6.314680 26 C 5.202099 2.364524 3.614915 2.348164 2.873064 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934604 30 C 6.828646 2.344278 3.602020 4.779490 4.376242 31 C 5.526337 1.356437 4.054412 3.668097 3.342686 32 H 8.275938 6.190913 6.186522 4.912998 3.114370 33 H 6.216881 2.662088 5.861928 4.670018 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127748 10.550510 6.053837 6.848226 37 H 4.411791 8.640056 11.384264 6.627767 7.495389 38 H 6.754910 10.700268 12.727178 8.017039 9.046876 39 H 7.106425 9.650916 9.805289 5.772699 7.688375 40 H 4.913498 7.290522 7.981951 3.597345 5.786114 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967963 5.894441 43 H 7.263174 2.557091 4.498704 5.743642 5.029682 44 H 3.697296 2.322255 6.405753 3.345379 2.051825 45 H 3.621515 3.890921 6.706739 2.572183 2.056182 46 H 4.225623 4.805107 5.412153 2.562963 5.210229 47 H 3.540013 4.577394 6.403265 3.901181 5.932553 48 H 4.648216 3.725873 4.679932 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683941 0.000000 9 N 9.798353 12.007629 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852403 0.000000 11 C 2.201777 1.317803 5.759599 11.722076 2.082169 12 C 2.438614 3.586647 3.289187 9.914130 3.466210 13 C 3.203351 4.417490 2.956323 9.966149 4.225891 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888338 3.133738 10.287087 6.728804 16 C 4.966558 6.461944 1.301183 8.865992 6.184523 17 C 6.451652 8.094536 2.300774 7.744592 7.705957 18 C 5.729317 7.612615 1.376286 6.844229 7.034458 19 C 8.872495 11.090202 6.465630 1.159209 9.981152 20 C 6.207564 8.282581 2.455603 5.378171 7.503027 21 C 7.206881 9.241004 3.728763 4.819448 8.460164 22 C 7.951044 10.066762 4.867129 3.501042 9.159472 23 C 7.819175 10.030269 5.070980 2.586522 8.998852 24 C 6.908321 9.155515 4.228859 3.502371 8.104500 25 C 6.045087 8.245819 2.849543 4.821491 7.312982 26 C 3.636336 4.166632 4.412748 11.318213 4.269689 27 C 4.016414 4.537235 5.171992 11.535196 4.479399 28 C 4.982679 4.959586 6.514442 12.860444 5.139809 29 C 5.572332 5.073729 7.181165 13.918529 5.593812 30 C 5.301355 4.735021 6.659632 13.747454 5.421056 31 C 4.384422 4.269171 5.337223 12.509209 4.779875 32 H 2.094159 2.144465 6.873707 10.875414 1.077325 33 H 3.224622 2.146377 6.090486 12.474185 3.139906 34 H 3.481428 5.398645 1.973874 8.148981 4.725538 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338280 8.952396 3.340273 7.704738 8.571350 37 H 7.595503 9.492407 4.074235 5.620216 8.828957 38 H 8.815947 10.882576 5.825163 3.481569 9.991901 39 H 7.093766 9.352302 4.862517 3.484591 8.224078 40 H 5.512598 7.697359 2.492324 5.633413 6.774040 41 H 3.963619 4.904605 4.925246 10.761255 4.543015 42 H 6.484305 5.760044 8.249714 14.926870 6.360834 43 H 6.056530 5.208417 7.413728 14.635996 6.081456 44 H 3.281913 3.901860 3.765102 10.638837 4.106363 45 H 2.611301 4.194431 2.693101 8.934763 3.809269 46 H 5.622744 7.068569 2.925817 9.532192 6.708465 47 H 6.654620 7.842654 3.442573 10.482847 7.720390 48 H 5.887555 6.796170 4.133657 11.228713 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056042 4.643747 4.773394 3.903999 4.683945 18 C 6.702851 4.263111 4.240454 3.656937 4.326849 19 C 10.731136 8.839319 8.886179 8.882823 9.191936 20 C 7.543388 5.242829 5.252543 4.913263 5.438674 21 C 8.524899 6.305155 6.508571 6.130833 6.726968 22 C 9.479858 7.377955 7.568573 7.321298 7.830569 23 C 9.563700 7.550766 7.589127 7.509243 7.869088 24 C 8.702503 6.692986 6.547922 6.559342 6.807007 25 C 7.656925 5.492823 5.293726 5.201152 5.506797 26 C 3.283845 2.527462 1.516873 2.516005 3.004834 27 C 4.009346 3.634206 2.525313 3.555684 3.569902 28 C 4.590937 4.769948 3.793247 4.696683 4.574078 29 C 4.608495 5.105634 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405814 4.702777 31 C 3.268678 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567141 33 H 1.077275 2.825299 3.694073 4.707775 5.892526 34 H 4.689454 2.631042 1.919768 2.487340 3.018391 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922104 5.584495 5.823323 4.937121 5.689499 37 H 8.696069 6.479479 6.811923 6.305563 7.012099 38 H 10.303420 8.248513 8.534333 8.253696 8.807561 39 H 9.009711 7.140864 6.878940 7.027151 7.141834 40 H 7.118795 4.990477 4.561777 4.567498 4.733063 41 H 4.512760 3.891164 2.721137 3.781800 3.657693 42 H 5.431867 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182342 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176914 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687073 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724855 10.265298 6.738287 27 C 4.829363 7.190207 6.534544 10.544224 7.368996 28 C 6.072513 8.468569 7.878818 11.887788 8.745109 29 C 6.522276 8.910681 8.509506 12.907529 9.521501 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779371 6.559883 11.431731 7.715896 32 H 7.053433 8.487888 7.718803 10.087103 8.021640 33 H 5.477094 7.190428 7.022125 11.446159 8.014736 34 H 2.480547 4.225111 3.214553 7.094110 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274639 9.812461 6.928050 42 H 7.579574 9.970450 9.581587 13.930226 10.590079 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046102 4.663361 4.600724 9.539944 5.745627 45 H 2.628578 3.926648 3.452489 7.857423 4.313119 46 H 2.745293 4.784962 4.142597 8.473574 5.016041 47 H 2.699472 4.527528 4.395828 9.379235 5.559908 48 H 3.427650 5.714223 5.375810 10.151167 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893693 6.682498 27 C 8.709637 9.623435 9.377883 8.150415 7.057278 28 C 10.086557 11.005054 10.741858 9.496086 8.423460 29 C 10.820806 11.836195 11.701158 10.515107 9.365097 30 C 10.277848 11.387048 11.412436 10.324436 9.092510 31 C 8.921394 10.049841 10.130364 9.091871 7.832093 32 H 8.938080 9.501641 9.225493 8.337943 7.698470 33 H 8.978838 10.029898 10.219511 9.387459 8.259658 34 H 5.154783 6.032427 5.850373 4.711610 3.528606 35 H 6.801295 8.063396 8.378332 7.512413 6.140480 36 H 2.911343 4.235942 5.266798 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291197 9.093162 8.715182 7.431275 6.435702 42 H 11.895518 12.902290 12.741568 11.536104 10.405667 43 H 10.987074 12.146545 12.256958 11.219071 9.957273 44 H 6.704988 7.876262 8.210063 7.452357 6.204475 45 H 5.303674 6.351525 6.569741 5.802744 4.636791 46 H 6.366111 7.340956 7.213157 6.059860 4.840178 47 H 6.751262 7.895273 8.042103 7.079194 5.778752 48 H 7.782360 8.869579 8.853193 7.735886 6.466297 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153514 5.153263 5.736271 6.288634 6.283306 33 H 3.376224 4.281180 4.708267 4.423106 3.540906 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258833 9.530386 9.937288 9.110480 37 H 8.322762 9.153659 10.512745 11.131981 10.466604 38 H 10.034772 10.649463 12.031925 12.830858 12.333495 39 H 8.112815 8.187441 9.485105 10.598493 10.547792 40 H 5.856738 6.111278 7.459378 8.456319 8.280012 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040054 3.796814 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739185 0.000000 33 H 2.919809 4.151888 0.000000 34 H 4.416841 5.368464 5.232420 0.000000 35 H 2.801575 7.009696 4.402314 3.495440 0.000000 36 H 7.760877 9.333914 8.027179 5.261093 5.198825 37 H 9.092226 9.379479 9.047692 5.700477 6.826213 38 H 10.981847 10.316901 10.832704 7.061356 8.935765 39 H 9.387669 8.350544 9.762176 4.972652 8.039955 40 H 7.076342 7.173827 7.733741 2.705620 5.586095 41 H 3.358089 5.071138 4.978610 3.152770 4.414234 42 H 3.376666 6.974646 5.196612 6.903841 5.945103 43 H 2.129151 6.963913 3.774040 6.532880 4.527394 44 H 2.968443 5.152021 2.547920 3.531935 2.452934 45 H 4.131426 4.675692 3.710346 2.390067 3.254258 46 H 4.352829 7.437201 6.381838 2.560850 3.053911 47 H 4.501096 8.582600 6.690334 3.847682 2.510263 48 H 3.199827 7.603754 5.766092 3.659100 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846331 10.142950 7.364180 5.437893 42 H 10.992449 12.210102 13.901698 11.580878 9.477873 43 H 9.605450 11.090981 13.059173 11.496342 9.191069 44 H 5.524090 6.711343 8.681658 7.993099 5.787325 45 H 4.824053 5.490429 7.199766 6.328495 4.282887 46 H 5.802480 6.807020 8.362267 6.283843 3.965546 47 H 5.430541 6.941653 8.820988 7.491668 5.123274 48 H 6.718709 8.074664 9.859144 7.989112 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650570 4.327994 47 H 4.723719 6.817597 6.074912 4.769187 4.904308 48 H 3.318258 5.105216 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190850384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792423310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3196 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000013 0.000003733 0.000001182 2 9 0.000002271 0.000003241 0.000001465 3 9 -0.000001366 -0.000001116 -0.000000676 4 8 -0.000000671 -0.000000775 -0.000000429 5 7 0.000003566 -0.000000760 0.000000303 6 7 0.000003159 -0.000002591 -0.000000209 7 7 0.000005304 -0.000002040 0.000000271 8 7 -0.000001107 0.000000753 0.000000019 9 7 -0.000003089 -0.000005875 -0.000002500 10 6 0.000004396 -0.000003270 -0.000000006 11 6 0.000004448 -0.000000478 0.000000984 12 6 0.000002185 0.000000414 0.000000571 13 6 0.000000305 0.000000551 0.000000183 14 6 -0.000000737 0.000002325 0.000000626 15 6 -0.000002640 0.000002584 0.000000272 16 6 -0.000000647 0.000002245 0.000000534 17 6 -0.000000415 0.000002571 0.000000732 18 6 -0.000000965 0.000000897 0.000000151 19 6 -0.000002773 -0.000004715 -0.000002050 20 6 -0.000001400 -0.000000527 -0.000000438 21 6 -0.000001016 -0.000000508 -0.000000423 22 6 -0.000001420 -0.000001909 -0.000000884 23 6 -0.000002272 -0.000003304 -0.000001570 24 6 -0.000002664 -0.000003330 -0.000001545 25 6 -0.000002350 -0.000001866 -0.000001068 26 6 0.000000341 0.000000913 0.000000314 27 6 -0.000000599 -0.000000201 -0.000000198 28 6 -0.000000517 -0.000000069 0.000000025 29 6 0.000000399 0.000001320 0.000000449 30 6 0.000001314 0.000002419 0.000001032 31 6 0.000001255 0.000002154 0.000001056 32 1 0.000004646 -0.000004616 -0.000000542 33 1 0.000004875 0.000000732 0.000001234 34 1 -0.000000925 -0.000000849 -0.000000400 35 1 0.000000049 0.000003464 0.000001100 36 1 -0.000000229 0.000003055 0.000000906 37 1 -0.000000292 0.000000522 0.000000115 38 1 -0.000001098 -0.000001890 -0.000000812 39 1 -0.000003401 -0.000004385 -0.000002093 40 1 -0.000002605 -0.000001922 -0.000001153 41 1 -0.000001333 -0.000001255 -0.000000705 42 1 0.000000419 0.000001424 0.000000512 43 1 0.000002115 0.000003427 0.000001509 44 1 0.000002826 0.000001667 0.000001103 45 1 0.000002106 -0.000000008 0.000000444 46 1 -0.000003371 0.000001397 -0.000000234 47 1 -0.000003343 0.000003689 0.000000499 48 1 -0.000002721 0.000002767 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005875 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000031 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= -2.73D-12 DEPred=-1.40D-11 R= 1.95D-01 Trust test= 1.95D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00219 0.00314 0.00346 0.00643 Eigenvalues --- 0.00869 0.01139 0.01399 0.01688 0.01777 Eigenvalues --- 0.01851 0.01886 0.01933 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02240 Eigenvalues --- 0.02252 0.02259 0.02269 0.02276 0.02283 Eigenvalues --- 0.02299 0.02311 0.02319 0.02326 0.02506 Eigenvalues --- 0.02548 0.02645 0.02826 0.03799 0.04559 Eigenvalues --- 0.04978 0.05038 0.05429 0.05436 0.05605 Eigenvalues --- 0.05706 0.05933 0.06072 0.06509 0.06900 Eigenvalues --- 0.07581 0.08077 0.08300 0.09627 0.12850 Eigenvalues --- 0.15548 0.15643 0.15815 0.15901 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16006 Eigenvalues --- 0.16034 0.16095 0.16144 0.16667 0.17425 Eigenvalues --- 0.19098 0.19359 0.21087 0.22045 0.22193 Eigenvalues --- 0.22853 0.22944 0.23238 0.23876 0.24127 Eigenvalues --- 0.24498 0.24574 0.24653 0.24983 0.25006 Eigenvalues --- 0.25072 0.25664 0.25735 0.25955 0.26956 Eigenvalues --- 0.29478 0.29998 0.30778 0.31240 0.32489 Eigenvalues --- 0.33303 0.34139 0.34654 0.34955 0.35030 Eigenvalues --- 0.35093 0.35186 0.35337 0.35858 0.35950 Eigenvalues --- 0.35957 0.36002 0.36029 0.36047 0.36161 Eigenvalues --- 0.36446 0.36463 0.36541 0.36797 0.38260 Eigenvalues --- 0.39247 0.40431 0.41269 0.42255 0.42918 Eigenvalues --- 0.43302 0.43964 0.46121 0.46252 0.46878 Eigenvalues --- 0.47212 0.47427 0.47730 0.48127 0.48614 Eigenvalues --- 0.48838 0.49364 0.50175 0.52115 0.52684 Eigenvalues --- 0.53379 0.53804 0.54727 0.55854 0.60339 Eigenvalues --- 0.63834 0.67582 1.28654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.31745728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47469 0.52531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 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0.00000 2.09028 A55 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 -0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 0.00000 -0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 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0.00000 0.00000 -0.00592 D80 3.12110 0.00000 0.00000 0.00000 0.00000 3.12111 D81 -3.13920 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D82 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D83 0.00311 -0.00000 -0.00000 -0.00000 -0.00000 0.00311 D84 3.13778 0.00000 -0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 -0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D87 -3.12248 0.00000 -0.00000 -0.00000 -0.00000 -3.12248 D88 0.01157 -0.00000 -0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 -0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 -0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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=-1.313038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901566 8.100686 6.703114 2 9 0 -1.707138 11.025982 3.033199 3 9 0 2.316904 9.183276 -0.078969 4 8 0 1.179267 8.317537 4.484315 5 7 0 1.080576 11.284217 4.983509 6 7 0 2.361968 11.070293 5.345123 7 7 0 2.167759 13.017911 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011935 12.032590 10 6 0 2.969813 12.137005 4.863584 11 6 0 0.986149 12.441974 4.309056 12 6 0 0.046443 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316076 4.393503 15 6 0 -1.256767 7.085937 3.485357 16 6 0 -1.425138 7.892692 5.822011 17 6 0 -2.169913 7.374455 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818158 4.523541 11.316132 20 6 0 0.069866 6.386680 8.713198 21 6 0 -0.204457 6.282044 10.080698 22 6 0 0.690295 5.670406 10.936740 23 6 0 1.888761 5.153194 10.434665 24 6 0 2.176270 5.255929 9.071135 25 6 0 1.271769 5.867280 8.223117 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219467 9.178806 1.991250 28 6 0 1.313090 9.636221 0.689991 29 6 0 0.414739 10.538068 0.151303 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705586 10.541010 2.257561 32 1 0 4.028930 12.287435 4.991142 33 1 0 0.050763 12.814644 3.926053 34 1 0 1.005182 7.864190 5.326175 35 1 0 -2.084650 8.969946 4.122705 36 1 0 -2.727085 7.230728 8.979676 37 1 0 -1.118484 6.693105 10.485074 38 1 0 0.472184 5.595929 11.992046 39 1 0 3.102212 4.855704 8.684537 40 1 0 1.487709 5.941808 7.167874 41 1 0 1.940025 8.476310 2.378066 42 1 0 0.523892 10.870666 -0.869992 43 1 0 -1.342560 11.711137 0.596734 44 1 0 -0.908168 10.830489 5.204902 45 1 0 0.196291 9.918730 6.241035 46 1 0 -0.403636 6.452334 3.719977 47 1 0 -2.170088 6.510804 3.625974 48 1 0 -1.192588 7.383746 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842757 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380462 3.412000 5.618820 3.010004 0.000000 6 N 6.194150 4.680233 5.743138 3.117281 1.348515 7 N 7.487588 4.514546 5.759477 4.810691 2.185650 8 N 2.551247 5.224999 7.395851 2.800231 4.520606 9 N 9.329093 12.572122 13.229082 9.013391 10.429969 10 C 7.358589 5.143788 5.794794 4.235356 2.076258 11 C 6.300209 3.299492 5.625370 4.132674 1.343207 12 C 3.965945 2.906499 5.891333 2.415213 1.441611 13 C 3.993322 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753537 3.991395 5.465745 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958521 4.299317 17 C 1.712331 6.238651 9.477070 4.996609 5.948155 18 C 2.538659 6.272749 8.765816 4.104600 5.463183 19 C 8.172584 11.461546 12.321229 7.984616 9.424863 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627297 10.862469 6.113708 7.256334 22 C 6.060636 9.843569 11.676127 6.991436 8.191956 23 C 6.749772 10.109493 11.267713 6.776659 8.243647 24 C 6.283676 9.210377 9.958324 5.604138 7.365425 25 C 4.971442 7.900718 9.000709 4.471124 6.314651 26 C 5.202103 2.364523 3.614915 2.348164 2.873062 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737244 3.611890 2.346640 4.928514 4.934601 30 C 6.828649 2.344278 3.602020 4.779490 4.376238 31 C 5.526342 1.356436 4.054412 3.668097 3.342682 32 H 8.275959 6.190904 6.186506 4.912998 3.114369 33 H 6.216890 2.662089 5.861947 4.670027 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127752 10.550512 6.053842 6.848242 37 H 4.411789 8.640069 11.384280 6.627786 7.495425 38 H 6.754909 10.700274 12.727193 8.017053 9.046898 39 H 7.106426 9.650897 9.805285 5.772683 7.688328 40 H 4.913501 7.290502 7.981942 3.597320 5.786065 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263177 2.557091 4.498704 5.743642 5.029677 44 H 3.697310 2.322254 6.405754 3.345379 2.051825 45 H 3.621536 3.890921 6.706738 2.572183 2.056183 46 H 4.225615 4.805106 5.412151 2.562962 5.210230 47 H 3.539997 4.577395 6.403265 3.901180 5.932553 48 H 4.648206 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683937 0.000000 9 N 9.798342 12.007612 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852391 0.000000 11 C 2.201777 1.317803 5.759594 11.722058 2.082169 12 C 2.438614 3.586647 3.289181 9.914116 3.466210 13 C 3.203347 4.417493 2.956322 9.966145 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716440 15 C 5.694652 6.888339 3.133745 10.287101 6.728802 16 C 4.966562 6.461946 1.301183 8.865993 6.184527 17 C 6.451671 8.094549 2.300774 7.744592 7.705975 18 C 5.729326 7.612618 1.376286 6.844229 7.034466 19 C 8.872486 11.090188 6.465631 1.159209 9.981142 20 C 6.207568 8.282579 2.455603 5.378172 7.503030 21 C 7.206909 9.241024 3.728765 4.819448 8.460191 22 C 7.951066 10.066776 4.867131 3.501042 9.159494 23 C 7.819170 10.030259 5.070981 2.586522 8.998846 24 C 6.908290 9.155482 4.228859 3.502371 8.104467 25 C 6.045058 8.245789 2.849542 4.821491 7.312952 26 C 3.636327 4.166633 4.412748 11.318212 4.269683 27 C 4.016403 4.537239 5.171993 11.535200 4.479392 28 C 4.982666 4.959587 6.514443 12.860448 5.139799 29 C 5.572318 5.073727 7.181166 13.918531 5.593800 30 C 5.301343 4.735016 6.659631 13.747451 5.421044 31 C 4.384411 4.269167 5.337222 12.509205 4.779866 32 H 2.094159 2.144465 6.873707 10.875404 1.077325 33 H 3.224622 2.146377 6.090480 12.474164 3.139906 34 H 3.481426 5.398648 1.973874 8.148982 4.725539 35 H 5.067364 5.871769 3.315076 10.915544 6.010555 36 H 7.338303 8.952411 3.340273 7.704739 8.571372 37 H 7.595553 9.492448 4.074238 5.620215 8.829008 38 H 8.815981 10.882603 5.825165 3.481569 9.991937 39 H 7.093712 9.352249 4.862516 3.484591 8.224023 40 H 5.512541 7.697307 2.492322 5.633413 6.773984 41 H 3.963611 4.904611 4.925248 10.761261 4.543012 42 H 6.484291 5.760041 8.249715 14.926873 6.360821 43 H 6.056518 5.208409 7.413727 14.635992 6.081443 44 H 3.281913 3.901858 3.765094 10.638820 4.106363 45 H 2.611304 4.194431 2.693094 8.934746 3.809270 46 H 5.622740 7.068572 2.925827 9.532211 6.708464 47 H 6.654618 7.842655 3.442580 10.482863 7.720389 48 H 5.887549 6.796171 4.133663 11.228729 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056051 4.643757 4.773398 3.903998 4.683940 18 C 6.702852 4.263112 4.240455 3.656938 4.326852 19 C 10.731120 8.839306 8.886176 8.882826 9.191949 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524913 6.305166 6.508580 6.130836 6.726970 22 C 9.479866 7.377960 7.568579 7.321301 7.830574 23 C 9.563687 7.550756 7.589125 7.509245 7.869100 24 C 8.702472 6.692960 6.547912 6.559343 6.807025 25 C 7.656896 5.492798 5.293714 5.201152 5.506813 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555684 3.569901 28 C 4.590945 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082032 30 C 3.983009 4.384619 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122286 6.637695 7.567137 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689457 2.631040 1.919767 2.487341 3.018394 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922114 5.584506 5.823328 4.937121 5.689494 37 H 8.696101 6.479505 6.811940 6.305567 7.012095 38 H 10.303438 8.248526 8.534344 8.253700 8.807562 39 H 9.009664 7.140826 6.878922 7.027151 7.141856 40 H 7.118747 4.990435 4.561755 4.567497 4.733087 41 H 4.512770 3.891165 2.721137 3.781800 3.657692 42 H 5.431872 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453804 44 H 2.643456 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172755 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534546 10.544227 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431728 7.715895 32 H 7.053437 8.487909 7.718813 10.087097 8.021646 33 H 5.477093 7.190432 7.022121 11.446140 8.014727 34 H 2.480548 4.225115 3.214556 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274643 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680228 8.600139 13.560185 9.809271 44 H 3.046101 4.663368 4.600722 9.539928 5.745619 45 H 2.628582 3.926662 3.452491 7.857407 4.313114 46 H 2.745295 4.784960 4.142603 8.473592 5.016051 47 H 2.699471 4.527519 4.395828 9.379250 5.559915 48 H 3.427649 5.714219 5.375813 10.151181 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055599 9.005371 7.893685 6.682490 27 C 8.709648 9.623444 9.377887 8.150411 7.057273 28 C 10.086567 11.005064 10.741862 9.496084 8.423456 29 C 10.820814 11.836203 11.701159 10.515102 9.365091 30 C 10.277855 11.387054 11.412435 10.324428 9.092502 31 C 8.921401 10.049846 10.130361 9.091862 7.832084 32 H 8.938113 9.501668 9.225490 8.337911 7.698441 33 H 8.978845 10.029899 10.219495 9.387428 8.259629 34 H 5.154794 6.032436 5.850374 4.711602 3.528596 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291209 9.093174 8.715188 7.431273 6.435699 42 H 11.895527 12.902299 12.741571 11.536101 10.405663 43 H 10.987080 12.146549 12.256955 11.219062 9.957264 44 H 6.704995 7.876262 8.210050 7.452331 6.204449 45 H 5.303687 6.351530 6.569727 5.802714 4.636760 46 H 6.366116 7.340964 7.213174 6.059883 4.840200 47 H 6.751259 7.895274 8.042116 7.079217 5.778774 48 H 7.782363 8.869585 8.853206 7.735904 6.466313 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153252 5.736256 6.288617 6.283290 33 H 3.376236 4.281197 4.708285 4.423123 3.540918 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258836 9.530388 9.937290 9.110483 37 H 8.322778 9.153675 10.512761 11.131996 10.466617 38 H 10.034783 10.649477 12.031938 12.830870 12.333504 39 H 8.112801 8.187431 9.485097 10.598483 10.547778 40 H 5.856721 6.111264 7.459367 8.456307 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416840 5.368464 5.232423 0.000000 35 H 2.801575 7.009692 4.402314 3.495440 0.000000 36 H 7.760880 9.333940 8.027183 5.261099 5.198824 37 H 9.092240 9.379536 9.047715 5.700495 6.826216 38 H 10.981856 10.316945 10.832714 7.061369 8.935767 39 H 9.387653 8.350485 9.762133 4.972637 8.039953 40 H 7.076324 7.173769 7.733699 2.705594 5.586092 41 H 3.358089 5.071131 4.978626 3.152771 4.414233 42 H 3.376667 6.974627 5.196628 6.903841 5.945103 43 H 2.129151 6.963897 3.774049 6.532879 4.527394 44 H 2.968443 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710343 2.390064 3.254260 46 H 4.352827 7.437198 6.381845 2.560854 3.053911 47 H 4.501097 8.582597 6.690339 3.847684 2.510264 48 H 3.199827 7.603749 5.766100 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267787 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846348 10.142966 7.364172 5.437880 42 H 10.992450 12.210116 13.901710 11.580869 9.477862 43 H 9.605452 11.090994 13.059181 11.496327 9.191054 44 H 5.524098 6.711364 8.681666 7.993063 5.787287 45 H 4.824069 5.490461 7.199781 6.328452 4.282837 46 H 5.802477 6.807019 8.362273 6.283872 3.965578 47 H 5.430530 6.941639 8.820984 7.491699 5.123308 48 H 6.718703 8.074662 9.859147 7.989134 5.622519 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650570 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105216 4.706134 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190479321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792052264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2755 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2410 2175. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000003854 0.000001251 2 9 0.000002193 0.000003269 0.000001503 3 9 -0.000001426 -0.000001093 -0.000000623 4 8 -0.000000648 -0.000000828 -0.000000410 5 7 0.000003225 -0.000000854 0.000000402 6 7 0.000003363 -0.000002609 -0.000000060 7 7 0.000005233 -0.000002148 0.000000500 8 7 -0.000001059 0.000000690 0.000000154 9 7 -0.000003130 -0.000005871 -0.000002526 10 6 0.000004351 -0.000003112 -0.000000236 11 6 0.000004694 -0.000000402 0.000000670 12 6 0.000002186 0.000000364 0.000000580 13 6 0.000000300 0.000000644 0.000000286 14 6 -0.000000673 0.000002329 0.000000550 15 6 -0.000002660 0.000002557 0.000000266 16 6 -0.000000700 0.000002176 0.000000538 17 6 -0.000000316 0.000002509 0.000000706 18 6 -0.000000993 0.000000955 0.000000119 19 6 -0.000002540 -0.000004855 -0.000001869 20 6 -0.000001437 -0.000000494 -0.000000454 21 6 -0.000000984 -0.000000478 -0.000000478 22 6 -0.000001578 -0.000001798 -0.000000841 23 6 -0.000002369 -0.000003256 -0.000001569 24 6 -0.000002704 -0.000003310 -0.000001793 25 6 -0.000002385 -0.000001893 -0.000001070 26 6 0.000000315 0.000000894 0.000000372 27 6 -0.000000532 -0.000000241 -0.000000230 28 6 -0.000000544 0.000000020 -0.000000138 29 6 0.000000419 0.000001275 0.000000520 30 6 0.000001366 0.000002380 0.000001016 31 6 0.000001277 0.000002196 0.000000899 32 1 0.000004613 -0.000004641 -0.000000515 33 1 0.000004879 0.000000744 0.000001236 34 1 -0.000000921 -0.000000831 -0.000000433 35 1 0.000000010 0.000003474 0.000001103 36 1 -0.000000205 0.000003028 0.000000880 37 1 -0.000000264 0.000000564 0.000000126 38 1 -0.000001063 -0.000001877 -0.000000784 39 1 -0.000003368 -0.000004444 -0.000002086 40 1 -0.000002616 -0.000001957 -0.000001132 41 1 -0.000001314 -0.000001260 -0.000000660 42 1 0.000000423 0.000001406 0.000000550 43 1 0.000002105 0.000003418 0.000001522 44 1 0.000002834 0.000001676 0.000001108 45 1 0.000002120 -0.000000035 0.000000452 46 1 -0.000003361 0.000001401 -0.000000231 47 1 -0.000003340 0.000003700 0.000000504 48 1 -0.000002699 0.000002757 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000047 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= 1.82D-11 DEPred=-1.31D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00267 0.00290 0.00359 0.00637 Eigenvalues --- 0.00864 0.01139 0.01397 0.01688 0.01779 Eigenvalues --- 0.01850 0.01875 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02231 0.02242 Eigenvalues --- 0.02251 0.02259 0.02270 0.02279 0.02284 Eigenvalues --- 0.02299 0.02309 0.02318 0.02323 0.02493 Eigenvalues --- 0.02549 0.02608 0.02820 0.03797 0.04555 Eigenvalues --- 0.04961 0.05009 0.05388 0.05435 0.05597 Eigenvalues --- 0.05705 0.05947 0.05950 0.06513 0.06830 Eigenvalues --- 0.07572 0.07973 0.08293 0.09616 0.12840 Eigenvalues --- 0.15420 0.15588 0.15798 0.15901 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16033 0.16071 0.16143 0.16689 0.17413 Eigenvalues --- 0.19076 0.19352 0.20924 0.22047 0.22229 Eigenvalues --- 0.22846 0.22922 0.23183 0.23872 0.24125 Eigenvalues --- 0.24476 0.24529 0.24639 0.24976 0.25006 Eigenvalues --- 0.25076 0.25633 0.25741 0.25836 0.26965 Eigenvalues --- 0.29484 0.29946 0.30778 0.31145 0.32540 Eigenvalues --- 0.33361 0.34213 0.34634 0.34955 0.35028 Eigenvalues --- 0.35093 0.35181 0.35334 0.35855 0.35950 Eigenvalues --- 0.35957 0.36002 0.36030 0.36046 0.36152 Eigenvalues --- 0.36439 0.36466 0.36544 0.36796 0.38313 Eigenvalues --- 0.39275 0.40361 0.41289 0.42278 0.42909 Eigenvalues --- 0.43254 0.43962 0.46115 0.46259 0.46862 Eigenvalues --- 0.47227 0.47477 0.47739 0.48116 0.48470 Eigenvalues --- 0.48835 0.49333 0.50156 0.52034 0.52682 Eigenvalues --- 0.53378 0.53780 0.54682 0.55863 0.60353 Eigenvalues --- 0.63688 0.67606 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.49612122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95897663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.251757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100712 6.703122 2 9 0 -1.707152 11.025964 3.033183 3 9 0 2.316930 9.183292 -0.078954 4 8 0 1.179273 8.317553 4.484325 5 7 0 1.080553 11.284231 4.983513 6 7 0 2.361942 11.070323 5.345148 7 7 0 2.167731 13.017929 4.215789 8 7 0 -0.478474 7.325591 6.511437 9 7 0 3.572275 4.011889 12.032572 10 6 0 2.969784 12.137038 4.863609 11 6 0 0.986125 12.441981 4.309048 12 6 0 0.046426 10.312774 5.238647 13 6 0 0.063907 9.133636 4.236211 14 6 0 -1.255959 8.316068 4.393500 15 6 0 -1.256745 7.085926 3.485359 16 6 0 -1.425133 7.892691 5.822009 17 6 0 -2.169899 7.374482 8.070364 18 6 0 -0.876114 7.028292 7.795048 19 6 0 2.818149 4.523506 11.316118 20 6 0 0.069870 6.386679 8.713196 21 6 0 -0.204420 6.282105 10.080707 22 6 0 0.690329 5.670456 10.936746 23 6 0 1.888757 5.153171 10.434655 24 6 0 2.176233 5.255845 9.071113 25 6 0 1.271736 5.867209 8.223099 26 6 0 0.189273 9.631604 2.808901 27 6 0 1.219480 9.178817 1.991258 28 6 0 1.313107 9.636228 0.689998 29 6 0 0.414749 10.538064 0.151303 30 6 0 -0.614916 11.000256 0.959057 31 6 0 -0.705589 10.541000 2.257554 32 1 0 4.028897 12.287480 4.991181 33 1 0 0.050741 12.814638 3.926027 34 1 0 1.005186 7.864201 5.326183 35 1 0 -2.084648 8.969931 4.122695 36 1 0 -2.727066 7.230765 8.979689 37 1 0 -1.118416 6.693225 10.485093 38 1 0 0.472244 5.596026 11.992061 39 1 0 3.102146 4.855564 8.684504 40 1 0 1.487649 5.941690 7.167847 41 1 0 1.940044 8.476329 2.378081 42 1 0 0.523904 10.870661 -0.869993 43 1 0 -1.342566 11.711116 0.596719 44 1 0 -0.908189 10.830488 5.204891 45 1 0 0.196270 9.918740 6.241035 46 1 0 -0.403610 6.452330 3.719988 47 1 0 -2.170061 6.510786 3.625973 48 1 0 -1.192560 7.383732 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842741 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650076 4.215775 4.781975 0.000000 5 N 5.380428 3.412006 5.618820 3.010003 0.000000 6 N 6.194114 4.680243 5.743151 3.117285 1.348515 7 N 7.487555 4.514553 5.759471 4.810686 2.185650 8 N 2.551247 5.225003 7.395850 2.800232 4.520615 9 N 9.329092 12.572136 13.229073 9.013392 10.429999 10 C 7.358554 5.143799 5.794804 4.235357 2.076258 11 C 6.300178 3.299496 5.625358 4.132668 1.343207 12 C 3.965914 2.906500 5.891332 2.415213 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789685 2.436926 3.823270 15 C 3.753555 3.991394 5.465750 2.906720 5.033209 16 C 1.731890 4.204103 7.105635 2.958520 4.299312 17 C 1.712331 6.238641 9.477068 4.996600 5.948128 18 C 2.538659 6.272748 8.765812 4.104594 5.463176 19 C 8.172583 11.461558 12.321221 7.984616 9.424889 20 C 3.975885 7.546080 9.495906 4.779372 6.238433 21 C 4.689343 8.627282 10.862449 6.113685 7.256295 22 C 6.060637 9.843560 11.676107 6.991417 8.191931 23 C 6.749770 10.109503 11.267705 6.776659 8.243667 24 C 6.283673 9.210404 9.958331 5.604159 7.365489 25 C 4.971439 7.900744 9.000718 4.471148 6.314714 26 C 5.202095 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737239 3.611890 2.346640 4.928514 4.934604 30 C 6.828641 2.344278 3.602020 4.779490 4.376243 31 C 5.526331 1.356437 4.054412 3.668097 3.342686 32 H 8.275922 6.190915 6.186524 4.913001 3.114369 33 H 6.216863 2.662087 5.861924 4.670017 2.126249 34 H 4.149036 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357289 6.088782 3.348068 4.014411 36 H 2.443360 7.127741 10.550510 6.053832 6.848210 37 H 4.411791 8.640035 11.384249 6.627747 7.495345 38 H 6.754911 10.700256 12.727165 8.017025 9.046848 39 H 7.106423 9.650938 9.805304 5.772721 7.688429 40 H 4.913495 7.290545 7.981968 3.597375 5.786173 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894440 43 H 7.263168 2.557091 4.498704 5.743643 5.029682 44 H 3.697278 2.322255 6.405752 3.345378 2.051825 45 H 3.621498 3.890922 6.706739 2.572184 2.056182 46 H 4.225631 4.805106 5.412158 2.562964 5.210231 47 H 3.540027 4.577392 6.403269 3.901181 5.932553 48 H 4.648223 3.725872 4.679937 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683945 0.000000 9 N 9.798370 12.007648 7.607373 0.000000 10 C 1.318799 1.356072 6.144578 10.852423 0.000000 11 C 2.201777 1.317803 5.759603 11.722093 2.082169 12 C 2.438614 3.586647 3.289191 9.914141 3.466210 13 C 3.203352 4.417491 2.956325 9.966152 4.225893 14 C 4.645510 5.818997 2.463978 10.009657 5.716442 15 C 5.694658 6.888339 3.133734 10.287079 6.728807 16 C 4.966557 6.461941 1.301183 8.865992 6.184521 17 C 6.451638 8.094522 2.300774 7.744591 7.705943 18 C 5.729314 7.612611 1.376285 6.844228 7.034454 19 C 8.872510 11.090219 6.465630 1.159209 9.981169 20 C 6.207566 8.282583 2.455602 5.378171 7.503030 21 C 7.206856 9.240980 3.728761 4.819448 8.460137 22 C 7.951027 10.066745 4.867127 3.501042 9.159453 23 C 7.819187 10.030282 5.070979 2.586522 8.998865 24 C 6.908361 9.155555 4.228860 3.502371 8.104543 25 C 6.045127 8.245857 2.849545 4.821491 7.313023 26 C 3.636338 4.166633 4.412750 11.318216 4.269691 27 C 4.016415 4.537235 5.171993 11.535197 4.479401 28 C 4.982680 4.959585 6.514443 12.860444 5.139810 29 C 5.572333 5.073729 7.181166 13.918531 5.593813 30 C 5.301357 4.735021 6.659633 13.747457 5.421057 31 C 4.384423 4.269172 5.337224 12.509213 4.779877 32 H 2.094159 2.144465 6.873712 10.875435 1.077325 33 H 3.224622 2.146377 6.090489 12.474200 3.139906 34 H 3.481431 5.398648 1.973874 8.148983 4.725542 35 H 5.067367 5.871770 3.315077 10.915545 6.010557 36 H 7.338263 8.952377 3.340273 7.704736 8.571332 37 H 7.595454 9.492356 4.074231 5.620217 8.828905 38 H 8.815914 10.882542 5.825160 3.481570 9.991865 39 H 7.093831 9.352367 4.862519 3.484591 8.224149 40 H 5.512668 7.697424 2.492328 5.633414 6.774111 41 H 3.963621 4.904604 4.925247 10.761255 4.543016 42 H 6.484306 5.760043 8.249715 14.926872 6.360835 43 H 6.056532 5.208418 7.413729 14.636000 6.081457 44 H 3.281913 3.901859 3.765106 10.638848 4.106363 45 H 2.611301 4.194432 2.693106 8.934775 3.809269 46 H 5.622747 7.068571 2.925812 9.532181 6.708468 47 H 6.654622 7.842655 3.442568 10.482835 7.720392 48 H 5.887557 6.796171 4.133653 11.228705 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549709 1.529042 0.000000 16 C 5.366494 2.891816 2.504384 1.499503 2.477732 17 C 7.056028 4.643735 4.773389 3.903999 4.683950 18 C 6.702847 4.263108 4.240452 3.656936 4.326849 19 C 10.731151 8.839329 8.886182 8.882822 9.191928 20 C 7.543390 5.242830 5.252543 4.913263 5.438670 21 C 8.524877 6.305138 6.508561 6.130830 6.726970 22 C 9.479843 7.377944 7.568565 7.321296 7.830569 23 C 9.563711 7.550774 7.589129 7.509242 7.869081 24 C 8.702538 6.693011 6.547935 6.559342 6.806995 25 C 7.656958 5.492849 5.293739 5.201153 5.506784 26 C 3.283845 2.527462 1.516873 2.516005 3.004836 27 C 4.009345 3.634205 2.525313 3.555685 3.569905 28 C 4.590936 4.769948 3.793248 4.696684 4.574081 29 C 4.608494 5.105633 4.333819 5.071959 5.082035 30 C 3.983007 4.384620 3.832077 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122290 6.637698 7.567144 33 H 1.077275 2.825299 3.694071 4.707772 5.892524 34 H 4.689456 2.631044 1.919768 2.487340 3.018389 35 H 4.638913 2.755005 2.157771 1.089769 2.154320 36 H 7.922086 5.584481 5.823318 4.937122 5.689506 37 H 8.696024 6.479444 6.811903 6.305557 7.012106 38 H 10.303391 8.248492 8.534320 8.253693 8.807563 39 H 9.009766 7.140903 6.878961 7.027153 7.141817 40 H 7.118852 4.990522 4.561803 4.567501 4.733042 41 H 4.512759 3.891164 2.721137 3.781802 3.657696 42 H 5.431865 6.152618 5.413148 6.115407 6.038544 43 H 4.442787 5.043031 4.676267 5.094054 5.453805 44 H 2.643459 1.086488 2.182342 2.664883 4.135217 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176915 4.172755 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713877 3.016269 2.496438 3.708751 1.398662 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937508 3.753229 2.447126 2.417365 25 C 4.140159 3.760327 2.478831 3.709945 1.398044 26 C 3.835225 6.192196 5.724854 10.265301 6.738286 27 C 4.829364 7.190205 6.534543 10.544225 7.368995 28 C 6.072513 8.468567 7.878817 11.887789 8.745109 29 C 6.522275 8.910679 8.509505 12.907531 9.521500 30 C 5.827668 8.132337 7.910468 12.688693 9.048796 31 C 4.498514 6.779366 6.559881 11.431734 7.715896 32 H 7.053431 8.487873 7.718799 10.087122 8.021642 33 H 5.477090 7.190415 7.022121 11.446173 8.014738 34 H 2.480546 4.225107 3.214550 7.094111 3.811791 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206896 6.598300 2.933659 37 H 4.824640 2.720412 2.721639 4.571086 2.155368 38 H 6.851587 5.052081 4.635123 2.666546 3.396761 39 H 6.157457 5.875081 4.619354 2.667641 3.397032 40 H 3.755261 4.030520 2.676091 4.581444 2.143879 41 H 4.850329 7.106883 6.274638 9.812461 6.928050 42 H 7.579574 9.970448 9.581586 13.930227 10.590078 43 H 6.472314 8.680222 8.600137 13.560192 9.809272 44 H 3.046098 4.663349 4.600721 9.539954 5.745629 45 H 2.628575 3.926633 3.452485 7.857434 4.313121 46 H 2.745294 4.784967 4.142597 8.473564 5.016036 47 H 2.699473 4.527537 4.395828 9.379225 5.559905 48 H 3.427650 5.714228 5.375809 10.151159 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015816 9.055584 9.005372 7.893704 6.682510 27 C 8.709628 9.623427 9.377884 8.150425 7.057289 28 C 10.086548 11.005046 10.741858 9.496095 8.423470 29 C 10.820796 11.836187 11.701159 10.515116 9.365107 30 C 10.277838 11.387041 11.412438 10.324447 9.092521 31 C 8.921384 10.049834 10.130366 9.091883 7.832105 32 H 8.938052 9.501620 9.225507 8.337991 7.698514 33 H 8.978819 10.029885 10.219521 9.387490 8.259687 34 H 5.154773 6.032418 5.850374 4.711621 3.528620 35 H 6.801292 8.063394 8.378332 7.512415 6.140482 36 H 2.911347 4.235944 5.266796 5.286871 4.292101 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137043 1.079687 41 H 8.291188 9.093154 8.715182 7.431283 6.435712 42 H 11.895509 12.902283 12.741569 11.536114 10.405677 43 H 10.987064 12.146538 12.256960 11.219083 9.957284 44 H 6.704973 7.876252 8.210071 7.452380 6.204498 45 H 5.303654 6.351512 6.569750 5.802774 4.636822 46 H 6.366113 7.340955 7.213149 6.059843 4.840162 47 H 6.751270 7.895276 8.042094 7.079174 5.778732 48 H 7.782361 8.869578 8.853187 7.735875 6.466286 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153517 5.153265 5.736273 6.288636 6.283308 33 H 3.376221 4.281177 4.708263 4.423102 3.540902 34 H 3.182159 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937502 4.875664 4.947523 4.036203 36 H 7.235170 8.258831 9.530384 9.937285 9.110476 37 H 8.322743 9.153642 10.512728 11.131963 10.466585 38 H 10.034759 10.649451 12.031912 12.830845 12.333482 39 H 8.112835 8.187459 9.485122 10.598511 10.547811 40 H 5.856762 6.111299 7.459398 8.456339 8.280033 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359966 3.613400 4.718598 5.486205 5.324567 47 H 3.996695 4.612989 5.524563 5.913843 5.448509 48 H 2.664250 3.040058 3.796818 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739187 0.000000 33 H 2.919806 4.151888 0.000000 34 H 4.416841 5.368468 5.232421 0.000000 35 H 2.801573 7.009696 4.402310 3.495440 0.000000 36 H 7.760871 9.333895 8.027163 5.261089 5.198826 37 H 9.092206 9.379424 9.047650 5.700459 6.826207 38 H 10.981834 10.316862 10.832678 7.061344 8.935762 39 H 9.387689 8.350621 9.762225 4.972671 8.039959 40 H 7.076364 7.173902 7.733791 2.705651 5.586099 41 H 3.358089 5.071140 4.978606 3.152770 4.414234 42 H 3.376666 6.974648 5.196608 6.903841 5.945103 43 H 2.129151 6.963915 3.774038 6.532880 4.527393 44 H 2.968442 5.152021 2.547919 3.531936 2.452932 45 H 4.131426 4.675692 3.710346 2.390070 3.254258 46 H 4.352829 7.437205 6.381837 2.560849 3.053911 47 H 4.501096 8.582602 6.690332 3.847680 2.510263 48 H 3.199827 7.603758 5.766090 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267807 0.000000 38 H 4.688533 2.450509 0.000000 39 H 6.301462 4.942900 4.290058 0.000000 40 H 4.765323 4.284915 4.942020 2.467087 0.000000 41 H 8.180132 8.846314 10.142937 7.364196 5.437915 42 H 10.992446 12.210084 13.901685 11.580895 9.477892 43 H 9.605445 11.090961 13.059160 11.496361 9.191089 44 H 5.524076 6.711309 8.681639 7.993135 5.787364 45 H 4.824036 5.490389 7.199744 6.328539 4.282940 46 H 5.802487 6.807027 8.362270 6.283821 3.965520 47 H 5.430552 6.941670 8.820997 7.491640 5.123240 48 H 6.718714 8.074669 9.859145 7.989096 5.622480 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374907 6.438156 6.187994 4.650570 4.327994 47 H 4.723723 6.817599 6.074912 4.769185 4.904307 48 H 3.318261 5.105219 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190732057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792304980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000015 0.000016 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2403 2140. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3333 2864. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000034 0.000003761 0.000001197 2 9 0.000002265 0.000003262 0.000001469 3 9 -0.000001357 -0.000001124 -0.000000696 4 8 -0.000000610 -0.000000806 -0.000000406 5 7 0.000003561 -0.000000855 0.000000317 6 7 0.000003061 -0.000002483 -0.000000158 7 7 0.000005406 -0.000001927 0.000000325 8 7 -0.000001253 0.000000846 -0.000000153 9 7 -0.000003164 -0.000005823 -0.000002551 10 6 0.000004406 -0.000003369 -0.000000082 11 6 0.000004363 -0.000000683 0.000000951 12 6 0.000002195 0.000000435 0.000000548 13 6 0.000000177 0.000000687 0.000000190 14 6 -0.000000717 0.000002324 0.000000636 15 6 -0.000002642 0.000002628 0.000000319 16 6 -0.000000464 0.000002111 0.000000647 17 6 -0.000000529 0.000002572 0.000000759 18 6 -0.000000898 0.000000957 0.000000061 19 6 -0.000002728 -0.000004747 -0.000002061 20 6 -0.000001385 -0.000000554 -0.000000440 21 6 -0.000000999 -0.000000534 -0.000000315 22 6 -0.000001393 -0.000001938 -0.000000935 23 6 -0.000002283 -0.000003289 -0.000001546 24 6 -0.000002705 -0.000003294 -0.000001501 25 6 -0.000002262 -0.000001921 -0.000001090 26 6 0.000000409 0.000000850 0.000000361 27 6 -0.000000577 -0.000000236 -0.000000163 28 6 -0.000000592 -0.000000028 0.000000039 29 6 0.000000483 0.000001283 0.000000405 30 6 0.000001317 0.000002422 0.000001040 31 6 0.000001221 0.000002174 0.000001056 32 1 0.000004671 -0.000004594 -0.000000548 33 1 0.000004870 0.000000801 0.000001245 34 1 -0.000000905 -0.000000867 -0.000000434 35 1 0.000000019 0.000003440 0.000001106 36 1 -0.000000251 0.000003041 0.000000956 37 1 -0.000000317 0.000000514 0.000000127 38 1 -0.000001111 -0.000001895 -0.000000821 39 1 -0.000003398 -0.000004367 -0.000002097 40 1 -0.000002597 -0.000001901 -0.000001157 41 1 -0.000001346 -0.000001239 -0.000000701 42 1 0.000000416 0.000001420 0.000000522 43 1 0.000002096 0.000003436 0.000001515 44 1 0.000002854 0.000001680 0.000001102 45 1 0.000002137 -0.000000014 0.000000388 46 1 -0.000003375 0.000001406 -0.000000238 47 1 -0.000003330 0.000003690 0.000000495 48 1 -0.000002705 0.000002748 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000051 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= -4.09D-12 DEPred=-2.25D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00224 0.00321 0.00347 0.00638 Eigenvalues --- 0.00872 0.01143 0.01407 0.01688 0.01781 Eigenvalues --- 0.01850 0.01886 0.01933 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02239 0.02242 Eigenvalues --- 0.02252 0.02259 0.02269 0.02279 0.02284 Eigenvalues --- 0.02299 0.02311 0.02320 0.02326 0.02519 Eigenvalues --- 0.02548 0.02631 0.02822 0.03799 0.04565 Eigenvalues --- 0.04983 0.05044 0.05435 0.05440 0.05603 Eigenvalues --- 0.05706 0.05887 0.05987 0.06511 0.06933 Eigenvalues --- 0.07592 0.08151 0.08294 0.09615 0.12849 Eigenvalues --- 0.15524 0.15600 0.15831 0.15903 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16035 0.16077 0.16151 0.16658 0.17438 Eigenvalues --- 0.19081 0.19370 0.21027 0.22045 0.22187 Eigenvalues --- 0.22857 0.22938 0.23232 0.23873 0.24130 Eigenvalues --- 0.24495 0.24550 0.24653 0.24981 0.25006 Eigenvalues --- 0.25078 0.25640 0.25754 0.26004 0.26964 Eigenvalues --- 0.29472 0.30032 0.30776 0.31248 0.32622 Eigenvalues --- 0.33326 0.34150 0.34665 0.34955 0.35030 Eigenvalues --- 0.35090 0.35183 0.35341 0.35861 0.35950 Eigenvalues --- 0.35958 0.36001 0.36029 0.36051 0.36168 Eigenvalues --- 0.36437 0.36468 0.36545 0.36816 0.38330 Eigenvalues --- 0.39274 0.40444 0.41294 0.42273 0.42915 Eigenvalues --- 0.43322 0.43962 0.46122 0.46250 0.46903 Eigenvalues --- 0.47211 0.47404 0.47707 0.48134 0.48543 Eigenvalues --- 0.48836 0.49401 0.50171 0.52051 0.52661 Eigenvalues --- 0.53384 0.53788 0.54761 0.55851 0.60339 Eigenvalues --- 0.63890 0.67602 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.97127587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46660 0.53340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 -0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 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 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.329855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100701 6.703119 2 9 0 -1.707145 11.025974 3.033190 3 9 0 2.316917 9.183282 -0.078961 4 8 0 1.179269 8.317545 4.484321 5 7 0 1.080565 11.284224 4.983511 6 7 0 2.361955 11.070308 5.345137 7 7 0 2.167747 13.017919 4.215786 8 7 0 -0.478476 7.325595 6.511439 9 7 0 3.572283 4.011912 12.032580 10 6 0 2.969799 12.137021 4.863597 11 6 0 0.986138 12.441977 4.309051 12 6 0 0.046434 10.312771 5.238648 13 6 0 0.063906 9.133634 4.236211 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256757 7.085932 3.485359 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169906 7.374470 8.070361 18 6 0 -0.876118 7.028289 7.795048 19 6 0 2.818154 4.523523 11.316124 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204440 6.282070 10.080702 22 6 0 0.690310 5.670427 10.936742 23 6 0 1.888760 5.153182 10.434659 24 6 0 2.176254 5.255892 9.071124 25 6 0 1.271754 5.867249 8.223109 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219473 9.178811 1.991254 28 6 0 1.313098 9.636223 0.689994 29 6 0 0.414744 10.538065 0.151303 30 6 0 -0.614915 11.000262 0.959061 31 6 0 -0.705587 10.541005 2.257557 32 1 0 4.028914 12.287456 4.991163 33 1 0 0.050754 12.814641 3.926038 34 1 0 1.005183 7.864195 5.326179 35 1 0 -2.084650 8.969939 4.122700 36 1 0 -2.727075 7.230749 8.979683 37 1 0 -1.118454 6.693157 10.485083 38 1 0 0.472211 5.595970 11.992052 39 1 0 3.102182 4.855641 8.684521 40 1 0 1.487682 5.941756 7.167861 41 1 0 1.940034 8.476319 2.378074 42 1 0 0.523898 10.870662 -0.869993 43 1 0 -1.342563 11.711126 0.596725 44 1 0 -0.908179 10.830489 5.204896 45 1 0 0.196280 9.918736 6.241035 46 1 0 -0.403624 6.452332 3.719984 47 1 0 -2.170075 6.510795 3.625974 48 1 0 -1.192575 7.383739 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380445 3.412004 5.618820 3.010003 0.000000 6 N 6.194131 4.680239 5.743146 3.117283 1.348515 7 N 7.487571 4.514550 5.759474 4.810688 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520610 9 N 9.329093 12.572129 13.229075 9.013391 10.429984 10 C 7.358571 5.143794 5.794799 4.235356 2.076258 11 C 6.300193 3.299494 5.625363 4.132670 1.343207 12 C 3.965929 2.906500 5.891332 2.415213 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753546 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477069 4.996604 5.948141 18 C 2.538659 6.272749 8.765814 4.104597 5.463180 19 C 8.172584 11.461553 12.321224 7.984615 9.424876 20 C 3.975885 7.546079 9.495908 4.779374 6.238431 21 C 4.689343 8.627292 10.862459 6.113697 7.256318 22 C 6.060637 9.843566 11.676117 6.991427 8.191946 23 C 6.749771 10.109498 11.267708 6.776658 8.243657 24 C 6.283675 9.210389 9.958325 5.604147 7.365454 25 C 4.971441 7.900730 9.000711 4.471134 6.314679 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828645 2.344278 3.602020 4.779490 4.376241 31 C 5.526337 1.356437 4.054412 3.668097 3.342684 32 H 8.275940 6.190910 6.186516 4.912999 3.114369 33 H 6.216877 2.662089 5.861935 4.670021 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088782 3.348068 4.014411 36 H 2.443360 7.127746 10.550511 6.053837 6.848225 37 H 4.411791 8.640056 11.384266 6.627769 7.495391 38 H 6.754910 10.700268 12.727179 8.017040 9.046877 39 H 7.106425 9.650915 9.805291 5.772699 7.688374 40 H 4.913498 7.290521 7.981952 3.597344 5.786113 41 H 6.502932 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263173 2.557091 4.498704 5.743642 5.029680 44 H 3.697294 2.322254 6.405753 3.345379 2.051825 45 H 3.621516 3.890921 6.706739 2.572183 2.056183 46 H 4.225624 4.805106 5.412154 2.562963 5.210230 47 H 3.540012 4.577394 6.403267 3.901181 5.932553 48 H 4.648215 3.725872 4.679935 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683942 0.000000 9 N 9.798354 12.007629 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852405 0.000000 11 C 2.201777 1.317803 5.759599 11.722075 2.082169 12 C 2.438614 3.586647 3.289187 9.914129 3.466210 13 C 3.203350 4.417492 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694655 6.888339 3.133739 10.287090 6.728804 16 C 4.966559 6.461943 1.301183 8.865993 6.184524 17 C 6.451653 8.094535 2.300774 7.744592 7.705958 18 C 5.729319 7.612615 1.376286 6.844229 7.034460 19 C 8.872497 11.090203 6.465630 1.159209 9.981155 20 C 6.207566 8.282581 2.455603 5.378171 7.503029 21 C 7.206885 9.241005 3.728764 4.819448 8.460167 22 C 7.951048 10.066763 4.867129 3.501042 9.159476 23 C 7.819177 10.030270 5.070980 2.586522 8.998854 24 C 6.908321 9.155515 4.228859 3.502371 8.104501 25 C 6.045088 8.245819 2.849543 4.821491 7.312983 26 C 3.636333 4.166633 4.412749 11.318213 4.269687 27 C 4.016410 4.537236 5.171993 11.535197 4.479397 28 C 4.982675 4.959586 6.514443 12.860445 5.139806 29 C 5.572327 5.073728 7.181166 13.918530 5.593808 30 C 5.301351 4.735019 6.659632 13.747454 5.421051 31 C 4.384418 4.269170 5.337223 12.509208 4.779872 32 H 2.094159 2.144465 6.873709 10.875418 1.077325 33 H 3.224622 2.146377 6.090485 12.474182 3.139906 34 H 3.481429 5.398648 1.973874 8.148982 4.725541 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338281 8.952393 3.340273 7.704739 8.571350 37 H 7.595508 9.492409 4.074235 5.620216 8.828962 38 H 8.815951 10.882577 5.825163 3.481570 9.991905 39 H 7.093765 9.352301 4.862517 3.484591 8.224079 40 H 5.512597 7.697358 2.492324 5.633413 6.774039 41 H 3.963617 4.904607 4.925247 10.761257 4.543014 42 H 6.484300 5.760043 8.249715 14.926871 6.360829 43 H 6.056526 5.208414 7.413728 14.635996 6.081451 44 H 3.281913 3.901859 3.765101 10.638835 4.106363 45 H 2.611303 4.194431 2.693101 8.934761 3.809269 46 H 5.622743 7.068571 2.925819 9.532195 6.708466 47 H 6.654620 7.842655 3.442574 10.482848 7.720390 48 H 5.887554 6.796171 4.133658 11.228716 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643746 4.773394 3.903999 4.683945 18 C 6.702850 4.263110 4.240454 3.656937 4.326850 19 C 10.731136 8.839318 8.886179 8.882824 9.191938 20 C 7.543387 5.242828 5.252543 4.913264 5.438675 21 C 8.524898 6.305155 6.508572 6.130833 6.726969 22 C 9.479857 7.377955 7.568574 7.321299 7.830570 23 C 9.563699 7.550765 7.589127 7.509244 7.869090 24 C 8.702502 6.692984 6.547922 6.559342 6.807009 25 C 7.656924 5.492821 5.293725 5.201152 5.506799 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009349 3.634206 2.525313 3.555684 3.569902 28 C 4.590940 4.769948 3.793247 4.696684 4.574079 29 C 4.608497 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922100 5.584493 5.823323 4.937121 5.689500 37 H 8.696069 6.479479 6.811924 6.305563 7.012099 38 H 10.303419 8.248513 8.534334 8.253697 8.807562 39 H 9.009710 7.140861 6.878939 7.027151 7.141837 40 H 7.118793 4.990474 4.561776 4.567498 4.733065 41 H 4.512764 3.891164 2.721137 3.781801 3.657694 42 H 5.431868 6.152618 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468569 7.878818 11.887789 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779370 6.559883 11.431731 7.715896 32 H 7.053433 8.487890 7.718805 10.087107 8.021643 33 H 5.477092 7.190424 7.022122 11.446157 8.014733 34 H 2.480547 4.225110 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667642 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274640 9.812463 6.928052 42 H 7.579574 9.970450 9.581587 13.930227 10.590079 43 H 6.472315 8.680225 8.600139 13.560189 9.809272 44 H 3.046100 4.663359 4.600722 9.539942 5.745625 45 H 2.628578 3.926647 3.452488 7.857422 4.313118 46 H 2.745294 4.784964 4.142599 8.473577 5.016043 47 H 2.699472 4.527528 4.395828 9.379237 5.559909 48 H 3.427650 5.714223 5.375811 10.151170 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005371 7.893693 6.682498 27 C 8.709638 9.623436 9.377885 8.150416 7.057279 28 C 10.086558 11.005055 10.741859 9.496087 8.423461 29 C 10.820807 11.836196 11.701158 10.515107 9.365097 30 C 10.277848 11.387049 11.412436 10.324436 9.092510 31 C 8.921394 10.049841 10.130364 9.091871 7.832093 32 H 8.938085 9.501646 9.225496 8.337946 7.698472 33 H 8.978836 10.029895 10.219509 9.387457 8.259656 34 H 5.154784 6.032428 5.850374 4.711610 3.528606 35 H 6.801295 8.063396 8.378332 7.512413 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291198 9.093164 8.715184 7.431276 6.435703 42 H 11.895519 12.902291 12.741569 11.536105 10.405668 43 H 10.987074 12.146545 12.256958 11.219071 9.957273 44 H 6.704987 7.876260 8.210061 7.452354 6.204472 45 H 5.303674 6.351524 6.569739 5.802742 4.636789 46 H 6.366114 7.340958 7.213160 6.059863 4.840181 47 H 6.751263 7.895274 8.042104 7.079196 5.778753 48 H 7.782361 8.869581 8.853196 7.735889 6.466299 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153512 5.153260 5.736265 6.288628 6.283301 33 H 3.376228 4.281186 4.708273 4.423112 3.540910 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110479 37 H 8.322763 9.153661 10.512747 11.131982 10.466604 38 H 10.034772 10.649465 12.031926 12.830859 12.333495 39 H 8.112815 8.187442 9.485106 10.598494 10.547792 40 H 5.856738 6.111278 7.459379 8.456320 8.280012 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996694 4.612987 5.524561 5.913842 5.448510 48 H 2.664249 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368466 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495439 0.000000 36 H 7.760876 9.333916 8.027174 5.261093 5.198825 37 H 9.092226 9.379485 9.047689 5.700479 6.826213 38 H 10.981847 10.316907 10.832701 7.061357 8.935765 39 H 9.387669 8.350545 9.762174 4.972652 8.039955 40 H 7.076341 7.173827 7.733740 2.705619 5.586095 41 H 3.358089 5.071136 4.978616 3.152770 4.414234 42 H 3.376667 6.974639 5.196617 6.903841 5.945103 43 H 2.129151 6.963907 3.774043 6.532880 4.527394 44 H 2.968442 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710344 2.390068 3.254258 46 H 4.352828 7.437201 6.381840 2.560851 3.053911 47 H 4.501097 8.582600 6.690335 3.847681 2.510263 48 H 3.199827 7.603753 5.766095 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846333 10.142952 7.364181 5.437894 42 H 10.992448 12.210103 13.901699 11.580879 9.477874 43 H 9.605448 11.090981 13.059173 11.496341 9.191069 44 H 5.524087 6.711342 8.681657 7.993097 5.787322 45 H 4.824052 5.490430 7.199766 6.328492 4.282884 46 H 5.802482 6.807022 8.362270 6.283846 3.965550 47 H 5.430542 6.941652 8.820988 7.491670 5.123276 48 H 6.718709 8.074665 9.859145 7.989115 5.622500 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650570 4.327994 47 H 4.723720 6.817598 6.074913 4.769186 4.904308 48 H 3.318259 5.105218 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190704240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792277170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 422. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 0.000000026 0.000003816 0.000001234 2 9 0.000002229 0.000003253 0.000001480 3 9 -0.000001396 -0.000001105 -0.000000653 4 8 -0.000000656 -0.000000819 -0.000000405 5 7 0.000003235 -0.000000796 0.000000365 6 7 0.000003337 -0.000002647 -0.000000107 7 7 0.000005216 -0.000002151 0.000000469 8 7 -0.000001034 0.000000736 0.000000002 9 7 -0.000003049 -0.000005924 -0.000002447 10 6 0.000004378 -0.000003100 -0.000000187 11 6 0.000004659 -0.000000428 0.000000722 12 6 0.000002168 0.000000378 0.000000581 13 6 0.000000298 0.000000662 0.000000250 14 6 -0.000000693 0.000002312 0.000000601 15 6 -0.000002657 0.000002568 0.000000272 16 6 -0.000000779 0.000002223 0.000000477 17 6 -0.000000398 0.000002541 0.000000691 18 6 -0.000001062 0.000000939 0.000000241 19 6 -0.000003005 -0.000004542 -0.000002307 20 6 -0.000001409 -0.000000504 -0.000000453 21 6 -0.000000956 -0.000000523 -0.000000328 22 6 -0.000001273 -0.000001937 -0.000000943 23 6 -0.000002231 -0.000003344 -0.000001445 24 6 -0.000002740 -0.000003354 -0.000001435 25 6 -0.000002250 -0.000001963 -0.000001053 26 6 0.000000301 0.000000922 0.000000342 27 6 -0.000000572 -0.000000230 -0.000000183 28 6 -0.000000542 0.000000001 -0.000000104 29 6 0.000000404 0.000001298 0.000000494 30 6 0.000001349 0.000002379 0.000001059 31 6 0.000001296 0.000002165 0.000000940 32 1 0.000004627 -0.000004638 -0.000000519 33 1 0.000004901 0.000000734 0.000001252 34 1 -0.000000903 -0.000000837 -0.000000432 35 1 0.000000027 0.000003457 0.000001113 36 1 -0.000000206 0.000003024 0.000000899 37 1 -0.000000296 0.000000579 0.000000119 38 1 -0.000001089 -0.000001853 -0.000000856 39 1 -0.000003435 -0.000004404 -0.000002105 40 1 -0.000002624 -0.000001943 -0.000001179 41 1 -0.000001313 -0.000001260 -0.000000669 42 1 0.000000426 0.000001410 0.000000539 43 1 0.000002108 0.000003420 0.000001518 44 1 0.000002862 0.000001667 0.000001109 45 1 0.000002124 -0.000000031 0.000000447 46 1 -0.000003368 0.000001401 -0.000000237 47 1 -0.000003335 0.000003695 0.000000499 48 1 -0.000002702 0.000002753 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000043 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= -1.82D-12 DEPred=-2.33D-11 R= 7.81D-02 Trust test= 7.81D-02 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00261 0.00309 0.00377 0.00638 Eigenvalues --- 0.00865 0.01140 0.01403 0.01688 0.01783 Eigenvalues --- 0.01850 0.01876 0.01932 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02231 0.02242 Eigenvalues --- 0.02252 0.02259 0.02270 0.02281 0.02288 Eigenvalues --- 0.02300 0.02310 0.02319 0.02324 0.02487 Eigenvalues --- 0.02552 0.02623 0.02812 0.03795 0.04557 Eigenvalues --- 0.04954 0.05006 0.05394 0.05432 0.05596 Eigenvalues --- 0.05706 0.05908 0.05951 0.06514 0.06846 Eigenvalues --- 0.07586 0.08028 0.08297 0.09609 0.12840 Eigenvalues --- 0.15359 0.15575 0.15830 0.15902 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16037 0.16071 0.16152 0.16697 0.17437 Eigenvalues --- 0.19093 0.19353 0.20885 0.22046 0.22234 Eigenvalues --- 0.22876 0.22924 0.23206 0.23871 0.24126 Eigenvalues --- 0.24483 0.24546 0.24647 0.24979 0.25011 Eigenvalues --- 0.25080 0.25617 0.25760 0.25891 0.26997 Eigenvalues --- 0.29491 0.29967 0.30794 0.31141 0.32648 Eigenvalues --- 0.33352 0.34205 0.34647 0.34956 0.35030 Eigenvalues --- 0.35095 0.35179 0.35339 0.35858 0.35945 Eigenvalues --- 0.35951 0.36001 0.36031 0.36051 0.36159 Eigenvalues --- 0.36437 0.36469 0.36552 0.36797 0.38382 Eigenvalues --- 0.39289 0.40400 0.41244 0.42278 0.42920 Eigenvalues --- 0.43274 0.43968 0.46124 0.46255 0.46880 Eigenvalues --- 0.47219 0.47420 0.47669 0.48123 0.48422 Eigenvalues --- 0.48838 0.49358 0.50175 0.52013 0.52734 Eigenvalues --- 0.53404 0.53788 0.54706 0.55870 0.60359 Eigenvalues --- 0.63685 0.67615 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.42783384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88041463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14950 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 0.00000 0.00000 1.22899 D6 -0.86698 0.00000 0.00000 0.00000 0.00000 -0.86698 D7 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 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0.00000 -0.00000 -0.00000 -3.13941 D30 1.24342 0.00000 0.00000 0.00000 0.00000 1.24342 D31 -2.92755 0.00000 0.00000 0.00000 0.00000 -2.92755 D32 -0.81691 0.00000 0.00000 0.00000 0.00000 -0.81691 D33 -2.93078 0.00000 0.00000 0.00000 0.00000 -2.93078 D34 -0.81857 0.00000 0.00000 0.00000 0.00000 -0.81857 D35 1.29207 0.00000 0.00000 0.00000 0.00000 1.29207 D36 -0.84713 -0.00000 0.00000 0.00000 0.00000 -0.84713 D37 1.26509 -0.00000 0.00000 0.00000 0.00000 1.26509 D38 -2.90746 -0.00000 0.00000 0.00000 0.00000 -2.90746 D39 -0.97681 -0.00000 0.00000 0.00000 0.00000 -0.97681 D40 1.14822 0.00000 0.00000 0.00000 0.00000 1.14822 D41 -3.07207 -0.00000 0.00000 0.00000 0.00000 -3.07207 D42 -3.08104 -0.00000 0.00000 0.00000 0.00000 -3.08103 D43 -0.95600 0.00000 0.00000 0.00000 0.00000 -0.95600 D44 1.10689 -0.00000 0.00000 0.00000 0.00000 1.10689 D45 1.07620 0.00000 0.00000 0.00000 0.00000 1.07621 D46 -3.08195 0.00000 0.00000 0.00000 0.00000 -3.08195 D47 -1.01905 -0.00000 0.00000 0.00000 0.00000 -1.01905 D48 0.08199 -0.00000 0.00000 -0.00000 -0.00000 0.08198 D49 -3.06562 0.00000 0.00000 -0.00000 -0.00000 -3.06562 D50 2.17136 0.00000 0.00000 -0.00000 -0.00000 2.17136 D51 -0.97625 0.00000 0.00000 -0.00000 -0.00000 -0.97625 D52 -2.00896 -0.00000 0.00000 -0.00000 -0.00000 -2.00896 D53 1.12662 -0.00000 0.00000 -0.00000 -0.00000 1.12662 D54 1.01924 -0.00000 0.00000 0.00000 0.00000 1.01924 D55 3.11389 -0.00000 0.00000 0.00000 0.00000 3.11389 D56 -1.07328 -0.00000 0.00000 -0.00000 -0.00000 -1.07328 D57 -1.10627 0.00000 0.00000 0.00000 0.00000 -1.10627 D58 0.98838 0.00000 0.00000 0.00000 0.00000 0.98839 D59 3.08439 0.00000 0.00000 0.00000 0.00000 3.08440 D60 3.09503 -0.00000 0.00000 -0.00000 -0.00000 3.09503 D61 -1.09350 -0.00000 0.00000 0.00000 0.00000 -1.09350 D62 1.00251 -0.00000 0.00000 -0.00000 -0.00000 1.00251 D63 2.29845 -0.00000 0.00000 -0.00002 -0.00002 2.29843 D64 -0.85237 -0.00000 0.00000 -0.00001 -0.00001 -0.85238 D65 -1.84481 -0.00000 0.00000 -0.00002 -0.00002 -1.84483 D66 1.28755 -0.00000 0.00000 -0.00001 -0.00001 1.28754 D67 0.24638 -0.00000 0.00000 -0.00002 -0.00002 0.24637 D68 -2.90443 -0.00000 0.00000 -0.00001 -0.00001 -2.90445 D69 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D70 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D71 3.11303 0.00000 0.00000 -0.00000 -0.00000 3.11303 D72 -0.01970 -0.00000 0.00000 -0.00000 -0.00000 -0.01970 D73 2.94164 -0.00000 0.00000 -0.00004 -0.00004 2.94160 D74 -0.19921 -0.00000 0.00000 -0.00004 -0.00004 -0.19925 D75 -0.20925 -0.00000 0.00000 -0.00004 -0.00004 -0.20929 D76 2.93308 -0.00000 0.00000 -0.00004 -0.00004 2.93304 D77 3.13640 0.00000 0.00000 -0.00000 -0.00000 3.13640 D78 -0.01976 -0.00000 0.00000 -0.00000 -0.00000 -0.01976 D79 -0.00592 0.00000 0.00000 -0.00000 -0.00000 -0.00592 D80 3.12110 -0.00000 0.00000 -0.00000 -0.00000 3.12110 D81 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D82 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D83 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12248 -0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 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=-1.576802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901549 8.100715 6.703121 2 9 0 -1.707153 11.025960 3.033183 3 9 0 2.316937 9.183300 -0.078951 4 8 0 1.179275 8.317552 4.484325 5 7 0 1.080549 11.284232 4.983513 6 7 0 2.361939 11.070326 5.345143 7 7 0 2.167718 13.017937 4.215793 8 7 0 -0.478474 7.325586 6.511435 9 7 0 3.572272 4.011884 12.032572 10 6 0 2.969776 12.137045 4.863606 11 6 0 0.986115 12.441985 4.309054 12 6 0 0.046425 10.312771 5.238647 13 6 0 0.063908 9.133634 4.236211 14 6 0 -1.255957 8.316065 4.393498 15 6 0 -1.256741 7.085923 3.485357 16 6 0 -1.425132 7.892688 5.822007 17 6 0 -2.169896 7.374487 8.070365 18 6 0 -0.876112 7.028292 7.795048 19 6 0 2.818146 4.523501 11.316118 20 6 0 0.069871 6.386678 8.713196 21 6 0 -0.204410 6.282123 10.080710 22 6 0 0.690337 5.670473 10.936749 23 6 0 1.888755 5.153168 10.434655 24 6 0 2.176223 5.255824 9.071109 25 6 0 1.271727 5.867188 8.223096 26 6 0 0.189275 9.631603 2.808901 27 6 0 1.219484 9.178819 1.991259 28 6 0 1.313112 9.636233 0.690000 29 6 0 0.414753 10.538067 0.151304 30 6 0 -0.614914 11.000257 0.959058 31 6 0 -0.705588 10.540998 2.257554 32 1 0 4.028890 12.287489 4.991176 33 1 0 0.050728 12.814640 3.926037 34 1 0 1.005188 7.864199 5.326182 35 1 0 -2.084647 8.969927 4.122692 36 1 0 -2.727063 7.230772 8.979690 37 1 0 -1.118398 6.693260 10.485098 38 1 0 0.472260 5.596059 11.992066 39 1 0 3.102127 4.855526 8.684498 40 1 0 1.487632 5.941655 7.167841 41 1 0 1.940049 8.476333 2.378082 42 1 0 0.523909 10.870666 -0.869990 43 1 0 -1.342565 11.711115 0.596720 44 1 0 -0.908192 10.830482 5.204892 45 1 0 0.196269 9.918738 6.241036 46 1 0 -0.403605 6.452328 3.719986 47 1 0 -2.170057 6.510781 3.625970 48 1 0 -1.192557 7.383729 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842735 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650075 4.215774 4.781975 0.000000 5 N 5.380421 3.412004 5.618818 3.010005 0.000000 6 N 6.194110 4.680239 5.743142 3.117286 1.348515 7 N 7.487546 4.514550 5.759473 4.810691 2.185650 8 N 2.551247 5.225003 7.395851 2.800232 4.520617 9 N 9.329091 12.572135 13.229074 9.013392 10.430003 10 C 7.358548 5.143794 5.794797 4.235360 2.076258 11 C 6.300168 3.299494 5.625362 4.132673 1.343207 12 C 3.965908 2.906500 5.891331 2.415213 1.441611 13 C 3.993307 2.857417 4.868185 1.404134 2.493410 14 C 2.844066 3.065545 5.789686 2.436926 3.823270 15 C 3.753559 3.991394 5.465753 2.906720 5.033209 16 C 1.731890 4.204101 7.105636 2.958520 4.299312 17 C 1.712331 6.238637 9.477068 4.996599 5.948122 18 C 2.538658 6.272745 8.765813 4.104594 5.463174 19 C 8.172582 11.461557 12.321222 7.984616 9.424893 20 C 3.975885 7.546078 9.495907 4.779372 6.238433 21 C 4.689343 8.627274 10.862446 6.113679 7.256282 22 C 6.060637 9.843554 11.676104 6.991413 8.191921 23 C 6.749770 10.109502 11.267706 6.776659 8.243670 24 C 6.283672 9.210409 9.958337 5.604165 7.365505 25 C 4.971438 7.900750 9.000725 4.471156 6.314730 26 C 5.202092 2.364524 3.614915 2.348165 2.873063 27 C 6.351918 3.614241 2.343116 2.637950 3.661373 28 C 7.501920 4.067412 1.343168 4.019171 4.604807 29 C 7.737238 3.611889 2.346640 4.928515 4.934601 30 C 6.828638 2.344278 3.602020 4.779490 4.376240 31 C 5.526327 1.356437 4.054412 3.668097 3.342684 32 H 8.275917 6.190910 6.186514 4.913003 3.114369 33 H 6.216850 2.662087 5.861933 4.670022 2.126248 34 H 4.149035 4.755141 5.716308 0.971883 3.437983 35 H 2.842793 2.357288 6.088783 3.348068 4.014410 36 H 2.443361 7.127735 10.550511 6.053831 6.848202 37 H 4.411792 8.640021 11.384242 6.627737 7.495321 38 H 6.754911 10.700245 12.727159 8.017017 9.046831 39 H 7.106422 9.650947 9.805314 5.772732 7.688455 40 H 4.913493 7.290556 7.981980 3.597391 5.786202 41 H 6.502931 4.497981 2.584349 2.245050 3.925724 42 H 8.761187 4.498501 2.586097 5.967964 5.894437 43 H 7.263164 2.557091 4.498704 5.743643 5.029679 44 H 3.697268 2.322255 6.405752 3.345378 2.051825 45 H 3.621492 3.890922 6.706738 2.572184 2.056183 46 H 4.225635 4.805106 5.412161 2.562964 5.210232 47 H 3.540032 4.577391 6.403273 3.901181 5.932554 48 H 4.648226 3.725871 4.679941 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842650 6.683948 0.000000 9 N 9.798379 12.007656 7.607373 0.000000 10 C 1.318799 1.356072 6.144583 10.852433 0.000000 11 C 2.201777 1.317803 5.759604 11.722097 2.082169 12 C 2.438614 3.586647 3.289191 9.914141 3.466210 13 C 3.203350 4.417493 2.956325 9.966152 4.225893 14 C 4.645509 5.818998 2.463978 10.009657 5.716442 15 C 5.694657 6.888341 3.133734 10.287077 6.728807 16 C 4.966557 6.461940 1.301183 8.865991 6.184522 17 C 6.451635 8.094514 2.300774 7.744590 7.705939 18 C 5.729315 7.612609 1.376285 6.844228 7.034455 19 C 8.872518 11.090226 6.465629 1.159209 9.981179 20 C 6.207570 8.282584 2.455602 5.378170 7.503033 21 C 7.206847 9.240965 3.728760 4.819448 8.460126 22 C 7.951020 10.066734 4.867126 3.501042 9.159446 23 C 7.819194 10.030287 5.070979 2.586522 8.998873 24 C 6.908383 9.155576 4.228861 3.502371 8.104567 25 C 6.045149 8.245877 2.849546 4.821490 7.313046 26 C 3.636333 4.166634 4.412750 11.318216 4.269688 27 C 4.016408 4.537237 5.171994 11.535198 4.479397 28 C 4.982672 4.959586 6.514443 12.860445 5.139804 29 C 5.572324 5.073727 7.181166 13.918532 5.593806 30 C 5.301349 4.735018 6.659633 13.747457 5.421050 31 C 4.384417 4.269170 5.337224 12.509212 4.779872 32 H 2.094159 2.144465 6.873717 10.875450 1.077325 33 H 3.224622 2.146377 6.090488 12.474201 3.139906 34 H 3.481434 5.398653 1.973875 8.148983 4.725546 35 H 5.067365 5.871768 3.315078 10.915545 6.010556 36 H 7.338259 8.952367 3.340273 7.704735 8.571326 37 H 7.595433 9.492328 4.074228 5.620217 8.828880 38 H 8.815899 10.882522 5.825159 3.481569 9.991848 39 H 7.093865 9.352401 4.862520 3.484590 8.224186 40 H 5.512704 7.697459 2.492330 5.633413 6.774149 41 H 3.963615 4.904608 4.925249 10.761256 4.543015 42 H 6.484297 5.760041 8.249715 14.926873 6.360826 43 H 6.056524 5.208413 7.413729 14.636000 6.081449 44 H 3.281913 3.901858 3.765104 10.638847 4.106363 45 H 2.611303 4.194431 2.693108 8.934775 3.809270 46 H 5.622747 7.068575 2.925811 9.532180 6.708470 47 H 6.654622 7.842656 3.442567 10.482833 7.720393 48 H 5.887555 6.796173 4.133653 11.228704 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547757 0.000000 14 C 4.696513 2.529291 1.560514 0.000000 15 C 5.864834 3.896770 2.549709 1.529042 0.000000 16 C 5.366493 2.891814 2.504384 1.499502 2.477733 17 C 7.056019 4.643729 4.773386 3.903999 4.683953 18 C 6.702844 4.263104 4.240451 3.656936 4.326850 19 C 10.731154 8.839329 8.886182 8.882822 9.191927 20 C 7.543389 5.242828 5.252542 4.913262 5.438671 21 C 8.524862 6.305126 6.508554 6.130828 6.726974 22 C 9.479831 7.377934 7.568560 7.321294 7.830571 23 C 9.563713 7.550774 7.589129 7.509242 7.869080 24 C 8.702554 6.693021 6.547941 6.559343 6.806991 25 C 7.656974 5.492860 5.293746 5.201154 5.506781 26 C 3.283848 2.527462 1.516873 2.516006 3.004837 27 C 4.009350 3.634205 2.525313 3.555686 3.569907 28 C 4.590939 4.769947 3.793248 4.696685 4.574084 29 C 4.608496 5.105632 4.333819 5.071959 5.082037 30 C 3.983007 4.384619 3.832076 4.405814 4.702780 31 C 3.268679 3.082941 2.547132 3.132968 3.707940 32 H 3.122121 4.452053 5.122290 6.637698 7.567144 33 H 1.077275 2.825298 3.694074 4.707772 5.892527 34 H 4.689460 2.631045 1.919768 2.487340 3.018389 35 H 4.638911 2.755005 2.157771 1.089769 2.154320 36 H 7.922075 5.584474 5.823315 4.937122 5.689510 37 H 8.695996 6.479423 6.811891 6.305554 7.012111 38 H 10.303370 8.248477 8.534312 8.253691 8.807567 39 H 9.009794 7.140920 6.878971 7.027155 7.141811 40 H 7.118882 4.990544 4.561817 4.567503 4.733035 41 H 4.512764 3.891163 2.721137 3.781803 3.657699 42 H 5.431867 6.152617 5.413148 6.115408 6.038547 43 H 4.442786 5.043030 4.676267 5.094054 5.453806 44 H 2.643457 1.086488 2.182342 2.664882 4.135216 45 H 3.274628 1.087427 2.157135 2.844454 4.210682 46 H 6.176918 4.172755 2.770281 2.157229 1.088271 47 H 6.753310 4.687072 3.498907 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598757 5.685020 0.000000 20 C 3.586373 2.530920 1.466134 4.218962 0.000000 21 C 4.713877 3.016270 2.496438 3.708750 1.398662 22 C 5.964397 4.393262 3.764003 2.446842 2.417046 23 C 6.305818 5.195842 4.257712 1.427314 2.791650 24 C 5.520822 4.937507 3.753229 2.447126 2.417364 25 C 4.140160 3.760325 2.478831 3.709945 1.398044 26 C 3.835224 6.192194 5.724853 10.265301 6.738286 27 C 4.829364 7.190204 6.534543 10.544225 7.368996 28 C 6.072514 8.468567 7.878817 11.887789 8.745109 29 C 6.522275 8.910677 8.509504 12.907531 9.521500 30 C 5.827667 8.132334 7.910466 12.688693 9.048795 31 C 4.498513 6.779363 6.559879 11.431734 7.715894 32 H 7.053432 8.487870 7.718801 10.087135 8.021648 33 H 5.477086 7.190403 7.022115 11.446173 8.014733 34 H 2.480546 4.225106 3.214550 7.094111 3.811791 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206896 6.598299 2.933658 37 H 4.824638 2.720415 2.721639 4.571085 2.155368 38 H 6.851586 5.052083 4.635123 2.666546 3.396761 39 H 6.157458 5.875079 4.619353 2.667641 3.397032 40 H 3.755262 4.030518 2.676090 4.581444 2.143879 41 H 4.850330 7.106883 6.274639 9.812462 6.928051 42 H 7.579574 9.970446 9.581585 13.930228 10.590078 43 H 6.472313 8.680218 8.600136 13.560192 9.809271 44 H 3.046095 4.663340 4.600716 9.539952 5.745625 45 H 2.628575 3.926627 3.452482 7.857434 4.313120 46 H 2.745295 4.784971 4.142599 8.473563 5.016038 47 H 2.699474 4.527542 4.395830 9.379223 5.559906 48 H 3.427650 5.714230 5.375810 10.151158 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015810 9.055580 9.005372 7.893710 6.682517 27 C 8.709623 9.623423 9.377885 8.150431 7.057295 28 C 10.086544 11.005042 10.741859 9.496102 8.423476 29 C 10.820791 11.836183 11.701159 10.515122 9.365113 30 C 10.277832 11.387035 11.412438 10.324453 9.092527 31 C 8.921377 10.049828 10.130366 9.091889 7.832111 32 H 8.938043 9.501614 9.225518 8.338019 7.698540 33 H 8.978801 10.029870 10.219520 9.387502 8.259699 34 H 5.154768 6.032414 5.850374 4.711627 3.528626 35 H 6.801291 8.063392 8.378332 7.512417 6.140484 36 H 2.911350 4.235946 5.266796 5.286869 4.292099 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151311 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137043 1.079687 41 H 8.291184 9.093151 8.715183 7.431290 6.435718 42 H 11.895504 12.902278 12.741569 11.536120 10.405683 43 H 10.987057 12.146532 12.256960 11.219088 9.957290 44 H 6.704960 7.876241 8.210069 7.452387 6.204506 45 H 5.303641 6.351502 6.569749 5.802784 4.636834 46 H 6.366118 7.340958 7.213148 6.059839 4.840157 47 H 6.751276 7.895281 8.042093 7.079167 5.778724 48 H 7.782363 8.869580 8.853186 7.735872 6.466283 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153512 5.153259 5.736264 6.288626 6.283299 33 H 3.376227 4.281185 4.708271 4.423110 3.540908 34 H 3.182159 3.591081 4.972837 5.854703 5.615279 35 H 2.708244 3.937502 4.875664 4.947523 4.036203 36 H 7.235168 8.258831 9.530383 9.937283 9.110473 37 H 8.322732 9.153633 10.512720 11.131953 10.466573 38 H 10.034751 10.649444 12.031905 12.830838 12.333473 39 H 8.112845 8.187469 9.485132 10.598521 10.547821 40 H 5.856774 6.111312 7.459409 8.456350 8.280044 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433401 5.669316 6.125041 5.452246 46 H 3.359967 3.613402 4.718600 5.486207 5.324569 47 H 3.996696 4.612992 5.524566 5.913846 5.448511 48 H 2.664251 3.040061 3.796821 4.215803 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919811 4.151888 0.000000 34 H 4.416841 5.368472 5.232424 0.000000 35 H 2.801573 7.009694 4.402308 3.495440 0.000000 36 H 7.760868 9.333891 8.027148 5.261088 5.198825 37 H 9.092194 9.379400 9.047620 5.700450 6.826204 38 H 10.981825 10.316846 10.832656 7.061337 8.935760 39 H 9.387699 8.350664 9.762248 4.972681 8.039962 40 H 7.076376 7.173944 7.733816 2.705667 5.586102 41 H 3.358089 5.071137 4.978615 3.152771 4.414235 42 H 3.376666 6.974636 5.196615 6.903841 5.945103 43 H 2.129151 6.963905 3.774041 6.532880 4.527392 44 H 2.968442 5.152021 2.547916 3.531936 2.452931 45 H 4.131426 4.675693 3.710343 2.390070 3.254259 46 H 4.352830 7.437206 6.381840 2.560849 3.053911 47 H 4.501097 8.582603 6.690333 3.847680 2.510263 48 H 3.199828 7.603756 5.766094 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267813 0.000000 38 H 4.688535 2.450509 0.000000 39 H 6.301459 4.942900 4.290058 0.000000 40 H 4.765320 4.284915 4.942020 2.467087 0.000000 41 H 8.180133 8.846307 10.142932 7.364207 5.437928 42 H 10.992445 12.210075 13.901678 11.580905 9.477903 43 H 9.605441 11.090949 13.059151 11.496371 9.191100 44 H 5.524066 6.711287 8.681623 7.993149 5.787381 45 H 4.824029 5.490367 7.199728 6.328557 4.282963 46 H 5.802492 6.807034 8.362275 6.283814 3.965510 47 H 5.430558 6.941680 8.821005 7.491629 5.123226 48 H 6.718717 8.074672 9.859148 7.989092 5.622475 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652456 6.241532 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374910 6.438158 6.187995 4.650569 4.327995 47 H 4.723725 6.817602 6.074913 4.769184 4.904308 48 H 3.318264 5.105222 4.706137 4.427607 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390419 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191909188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793482093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000023 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1269 224. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000123 0.000003825 0.000001213 2 9 0.000002232 0.000003288 0.000001497 3 9 -0.000001380 -0.000001123 -0.000000687 4 8 -0.000000561 -0.000000871 -0.000000362 5 7 0.000003456 -0.000000937 0.000000379 6 7 0.000003058 -0.000002449 -0.000000128 7 7 0.000005436 -0.000001902 0.000000362 8 7 -0.000001328 0.000000867 -0.000000142 9 7 -0.000003199 -0.000005800 -0.000002579 10 6 0.000004384 -0.000003348 -0.000000126 11 6 0.000004391 -0.000000817 0.000000850 12 6 0.000002232 0.000000441 0.000000542 13 6 0.000000082 0.000000804 0.000000236 14 6 -0.000000650 0.000002356 0.000000613 15 6 -0.000002665 0.000002639 0.000000335 16 6 -0.000000355 0.000001997 0.000000773 17 6 -0.000000503 0.000002553 0.000000765 18 6 -0.000000838 0.000000985 -0.000000026 19 6 -0.000002595 -0.000004843 -0.000001954 20 6 -0.000001423 -0.000000537 -0.000000485 21 6 -0.000001005 -0.000000529 -0.000000284 22 6 -0.000001512 -0.000001888 -0.000000935 23 6 -0.000002277 -0.000003289 -0.000001510 24 6 -0.000002750 -0.000003234 -0.000001650 25 6 -0.000002224 -0.000001952 -0.000001128 26 6 0.000000446 0.000000801 0.000000398 27 6 -0.000000542 -0.000000278 -0.000000149 28 6 -0.000000651 0.000000041 -0.000000038 29 6 0.000000545 0.000001240 0.000000414 30 6 0.000001326 0.000002414 0.000001056 31 6 0.000001218 0.000002196 0.000000964 32 1 0.000004677 -0.000004592 -0.000000546 33 1 0.000004879 0.000000876 0.000001256 34 1 -0.000000911 -0.000000844 -0.000000483 35 1 -0.000000010 0.000003429 0.000001101 36 1 -0.000000256 0.000003019 0.000000980 37 1 -0.000000323 0.000000511 0.000000127 38 1 -0.000001120 -0.000001901 -0.000000801 39 1 -0.000003365 -0.000004371 -0.000002104 40 1 -0.000002598 -0.000001894 -0.000001131 41 1 -0.000001353 -0.000001227 -0.000000684 42 1 0.000000419 0.000001411 0.000000540 43 1 0.000002084 0.000003440 0.000001523 44 1 0.000002867 0.000001685 0.000001106 45 1 0.000002155 -0.000000033 0.000000354 46 1 -0.000003368 0.000001413 -0.000000237 47 1 -0.000003320 0.000003700 0.000000496 48 1 -0.000002684 0.000002727 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005800 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000064 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= 6.37D-12 DEPred=-1.58D-11 R=-4.04D-01 Trust test=-4.04D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00226 0.00315 0.00345 0.00634 Eigenvalues --- 0.00873 0.01145 0.01413 0.01688 0.01784 Eigenvalues --- 0.01851 0.01885 0.01933 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02239 0.02242 Eigenvalues --- 0.02252 0.02260 0.02269 0.02280 0.02286 Eigenvalues --- 0.02299 0.02311 0.02320 0.02327 0.02521 Eigenvalues --- 0.02551 0.02628 0.02818 0.03798 0.04569 Eigenvalues --- 0.04985 0.05030 0.05433 0.05442 0.05600 Eigenvalues --- 0.05707 0.05835 0.05972 0.06515 0.06934 Eigenvalues --- 0.07601 0.08212 0.08305 0.09609 0.12845 Eigenvalues --- 0.15487 0.15569 0.15846 0.15901 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16075 0.16157 0.16668 0.17453 Eigenvalues --- 0.19067 0.19375 0.20969 0.22045 0.22189 Eigenvalues --- 0.22856 0.22933 0.23221 0.23869 0.24129 Eigenvalues --- 0.24494 0.24547 0.24655 0.24981 0.25008 Eigenvalues --- 0.25083 0.25618 0.25772 0.26017 0.26983 Eigenvalues --- 0.29480 0.30046 0.30787 0.31264 0.32692 Eigenvalues --- 0.33350 0.34156 0.34675 0.34955 0.35030 Eigenvalues --- 0.35088 0.35183 0.35341 0.35861 0.35949 Eigenvalues --- 0.35952 0.36001 0.36029 0.36052 0.36168 Eigenvalues --- 0.36433 0.36471 0.36552 0.36832 0.38338 Eigenvalues --- 0.39283 0.40500 0.41325 0.42295 0.42915 Eigenvalues --- 0.43315 0.43981 0.46122 0.46243 0.46903 Eigenvalues --- 0.47201 0.47382 0.47682 0.48132 0.48469 Eigenvalues --- 0.48836 0.49425 0.50194 0.52014 0.52674 Eigenvalues --- 0.53378 0.53782 0.54778 0.55851 0.60341 Eigenvalues --- 0.63914 0.67600 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.29308969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41162 0.58838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85656 A3 1.91578 0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95855 A9 2.01225 -0.00000 -0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 -0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 -0.00000 -0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 -0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 -0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 0.00000 -0.00000 0.00000 -0.00000 2.14950 A41 2.14806 -0.00000 0.00000 -0.00000 0.00000 2.14806 A42 1.92934 -0.00000 0.00000 -0.00000 0.00000 1.92934 A43 2.10614 0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 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0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.432299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901554 8.100710 6.703121 2 9 0 -1.707148 11.025968 3.033186 3 9 0 2.316926 9.183288 -0.078956 4 8 0 1.179271 8.317549 4.484324 5 7 0 1.080558 11.284228 4.983512 6 7 0 2.361947 11.070317 5.345142 7 7 0 2.167736 13.017926 4.215788 8 7 0 -0.478476 7.325591 6.511438 9 7 0 3.572279 4.011899 12.032574 10 6 0 2.969789 12.137031 4.863603 11 6 0 0.986130 12.441980 4.309050 12 6 0 0.046429 10.312772 5.238647 13 6 0 0.063907 9.133635 4.236211 14 6 0 -1.255961 8.316070 4.393500 15 6 0 -1.256749 7.085928 3.485359 16 6 0 -1.425135 7.892692 5.822010 17 6 0 -2.169902 7.374480 8.070364 18 6 0 -0.876116 7.028291 7.795049 19 6 0 2.818151 4.523513 11.316119 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204429 6.282089 10.080705 22 6 0 0.690321 5.670443 10.936744 23 6 0 1.888758 5.153175 10.434656 24 6 0 2.176242 5.255865 9.071117 25 6 0 1.271744 5.867226 8.223103 26 6 0 0.189273 9.631603 2.808901 27 6 0 1.219478 9.178814 1.991257 28 6 0 1.313104 9.636226 0.689997 29 6 0 0.414748 10.538064 0.151303 30 6 0 -0.614915 11.000259 0.959059 31 6 0 -0.705588 10.541002 2.257555 32 1 0 4.028904 12.287470 4.991172 33 1 0 0.050745 12.814640 3.926034 34 1 0 1.005184 7.864198 5.326181 35 1 0 -2.084649 8.969934 4.122697 36 1 0 -2.727069 7.230763 8.979688 37 1 0 -1.118432 6.693195 10.485089 38 1 0 0.472230 5.596002 11.992056 39 1 0 3.102161 4.855597 8.684510 40 1 0 1.487663 5.941718 7.167853 41 1 0 1.940040 8.476324 2.378079 42 1 0 0.523903 10.870661 -0.869992 43 1 0 -1.342564 11.711120 0.596721 44 1 0 -0.908185 10.830488 5.204893 45 1 0 0.196274 9.918738 6.241035 46 1 0 -0.403615 6.452331 3.719987 47 1 0 -2.170066 6.510789 3.625973 48 1 0 -1.192566 7.383734 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842744 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380433 3.412004 5.618820 3.010003 0.000000 6 N 6.194120 4.680240 5.743148 3.117284 1.348515 7 N 7.487559 4.514551 5.759473 4.810687 2.185650 8 N 2.551247 5.225003 7.395850 2.800232 4.520614 9 N 9.329092 12.572132 13.229072 9.013390 10.429992 10 C 7.358559 5.143795 5.794801 4.235357 2.076258 11 C 6.300182 3.299495 5.625362 4.132669 1.343207 12 C 3.965919 2.906500 5.891332 2.415213 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789685 2.436925 3.823270 15 C 3.753553 3.991395 5.465749 2.906719 5.033209 16 C 1.731890 4.204104 7.105635 2.958520 4.299313 17 C 1.712331 6.238643 9.477068 4.996601 5.948132 18 C 2.538659 6.272748 8.765813 4.104595 5.463177 19 C 8.172583 11.461555 12.321220 7.984615 9.424883 20 C 3.975885 7.546080 9.495906 4.779373 6.238432 21 C 4.689343 8.627287 10.862453 6.113690 7.256305 22 C 6.060637 9.843563 11.676111 6.991421 8.191937 23 C 6.749771 10.109500 11.267705 6.776658 8.243662 24 C 6.283674 9.210397 9.958327 5.604153 7.365474 25 C 4.971440 7.900738 9.000714 4.471142 6.314699 26 C 5.202096 2.364524 3.614915 2.348165 2.873063 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604808 29 C 7.737240 3.611890 2.346640 4.928514 4.934603 30 C 6.828643 2.344278 3.602020 4.779490 4.376241 31 C 5.526333 1.356437 4.054412 3.668097 3.342685 32 H 8.275928 6.190912 6.186518 4.913000 3.114369 33 H 6.216866 2.662088 5.861931 4.670020 2.126249 34 H 4.149037 4.755141 5.716307 0.971883 3.437981 35 H 2.842794 2.357290 6.088782 3.348068 4.014411 36 H 2.443360 7.127742 10.550510 6.053834 6.848213 37 H 4.411792 8.640045 11.384256 6.627756 7.495365 38 H 6.754911 10.700261 12.727170 8.017031 9.046860 39 H 7.106423 9.650927 9.805297 5.772710 7.688405 40 H 4.913496 7.290534 7.981960 3.597361 5.786147 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894439 43 H 7.263170 2.557091 4.498704 5.743642 5.029680 44 H 3.697283 2.322254 6.405753 3.345378 2.051825 45 H 3.621504 3.890922 6.706738 2.572183 2.056182 46 H 4.225629 4.805107 5.412156 2.562963 5.210230 47 H 3.540023 4.577394 6.403269 3.901181 5.932553 48 H 4.648221 3.725873 4.679936 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683944 0.000000 9 N 9.798363 12.007640 7.607373 0.000000 10 C 1.318799 1.356072 6.144578 10.852415 0.000000 11 C 2.201777 1.317803 5.759602 11.722084 2.082169 12 C 2.438614 3.586647 3.289190 9.914135 3.466210 13 C 3.203351 4.417492 2.956325 9.966150 4.225892 14 C 4.645509 5.818997 2.463978 10.009657 5.716441 15 C 5.694656 6.888339 3.133736 10.287082 6.728805 16 C 4.966557 6.461942 1.301183 8.865992 6.184522 17 C 6.451643 8.094525 2.300774 7.744592 7.705948 18 C 5.729316 7.612612 1.376286 6.844228 7.034456 19 C 8.872504 11.090212 6.465629 1.159209 9.981163 20 C 6.207566 8.282582 2.455602 5.378171 7.503030 21 C 7.206869 9.240991 3.728762 4.819448 8.460151 22 C 7.951036 10.066753 4.867128 3.501042 9.159463 23 C 7.819183 10.030277 5.070979 2.586522 8.998861 24 C 6.908344 9.155538 4.228859 3.502371 8.104525 25 C 6.045110 8.245841 2.849543 4.821491 7.313006 26 C 3.636335 4.166633 4.412749 11.318214 4.269689 27 C 4.016412 4.537236 5.171993 11.535196 4.479398 28 C 4.982676 4.959585 6.514443 12.860443 5.139807 29 C 5.572328 5.073728 7.181166 13.918529 5.593809 30 C 5.301353 4.735019 6.659633 13.747455 5.421053 31 C 4.384420 4.269171 5.337224 12.509210 4.779874 32 H 2.094159 2.144465 6.873712 10.875428 1.077325 33 H 3.224622 2.146377 6.090488 12.474191 3.139906 34 H 3.481431 5.398649 1.973874 8.148981 4.725543 35 H 5.067366 5.871770 3.315077 10.915544 6.010557 36 H 7.338268 8.952381 3.340273 7.704738 8.571337 37 H 7.595478 9.492379 4.074233 5.620216 8.828930 38 H 8.815930 10.882557 5.825161 3.481569 9.991882 39 H 7.093803 9.352339 4.862517 3.484591 8.224119 40 H 5.512637 7.697396 2.492325 5.633413 6.774080 41 H 3.963618 4.904606 4.925247 10.761254 4.543015 42 H 6.484302 5.760043 8.249715 14.926870 6.360831 43 H 6.056528 5.208415 7.413729 14.635997 6.081453 44 H 3.281913 3.901859 3.765104 10.638841 4.106363 45 H 2.611302 4.194431 2.693105 8.934768 3.809269 46 H 5.622745 7.068571 2.925814 9.532185 6.708467 47 H 6.654621 7.842655 3.442570 10.482839 7.720391 48 H 5.887555 6.796171 4.133655 11.228708 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891816 2.504384 1.499503 2.477732 17 C 7.056031 4.643738 4.773390 3.903999 4.683949 18 C 6.702848 4.263108 4.240453 3.656937 4.326850 19 C 10.731144 8.839323 8.886180 8.882822 9.191931 20 C 7.543389 5.242829 5.252543 4.913263 5.438672 21 C 8.524886 6.305145 6.508566 6.130831 6.726970 22 C 9.479849 7.377948 7.568569 7.321297 7.830569 23 C 9.563705 7.550770 7.589128 7.509242 7.869084 24 C 8.702522 6.692999 6.547929 6.559342 6.807000 25 C 7.656943 5.492837 5.293733 5.201152 5.506789 26 C 3.283847 2.527462 1.516873 2.516005 3.004836 27 C 4.009348 3.634205 2.525313 3.555685 3.569904 28 C 4.590938 4.769947 3.793247 4.696684 4.574081 29 C 4.608496 5.105633 4.333819 5.071959 5.082035 30 C 3.983007 4.384620 3.832076 4.405814 4.702779 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567142 33 H 1.077275 2.825299 3.694074 4.707774 5.892527 34 H 4.689457 2.631044 1.919768 2.487339 3.018389 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922089 5.584484 5.823319 4.937121 5.689505 37 H 8.696043 6.479460 6.811912 6.305560 7.012103 38 H 10.303402 8.248501 8.534326 8.253694 8.807562 39 H 9.009742 7.140884 6.878951 7.027152 7.141824 40 H 7.118827 4.990501 4.561791 4.567499 4.733051 41 H 4.512762 3.891164 2.721137 3.781802 3.657695 42 H 5.431867 6.152617 5.413148 6.115408 6.038544 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844453 4.210681 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016268 2.496439 3.708750 1.398663 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724854 10.265299 6.738286 27 C 4.829363 7.190205 6.534543 10.544223 7.368995 28 C 6.072513 8.468568 7.878818 11.887787 8.745109 29 C 6.522276 8.910679 8.509506 12.907529 9.521501 30 C 5.827669 8.132338 7.910468 12.688691 9.048796 31 C 4.498514 6.779367 6.559882 11.431732 7.715895 32 H 7.053432 8.487878 7.718802 10.087116 8.021643 33 H 5.477090 7.190416 7.022120 11.446165 8.014735 34 H 2.480546 4.225108 3.214551 7.094109 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824642 2.720411 2.721640 4.571085 2.155369 38 H 6.851588 5.052081 4.635123 2.666546 3.396761 39 H 6.157455 5.875082 4.619354 2.667641 3.397032 40 H 3.755260 4.030522 2.676091 4.581443 2.143879 41 H 4.850329 7.106883 6.274639 9.812460 6.928050 42 H 7.579574 9.970448 9.581586 13.930226 10.590079 43 H 6.472314 8.680223 8.600138 13.560190 9.809272 44 H 3.046099 4.663351 4.600721 9.539948 5.745627 45 H 2.628576 3.926637 3.452486 7.857428 4.313120 46 H 2.745294 4.784967 4.142598 8.473568 5.016039 47 H 2.699473 4.527534 4.395828 9.379229 5.559906 48 H 3.427650 5.714226 5.375810 10.151162 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015821 9.055588 9.005371 7.893699 6.682505 27 C 8.709632 9.623430 9.377883 8.150420 7.057284 28 C 10.086552 11.005049 10.741858 9.496091 8.423465 29 C 10.820801 11.836191 11.701158 10.515112 9.365102 30 C 10.277843 11.387044 11.412436 10.324442 9.092516 31 C 8.921388 10.049837 10.130364 9.091877 7.832100 32 H 8.938067 9.501632 9.225503 8.337972 7.698496 33 H 8.978825 10.029888 10.219515 9.387475 8.259673 34 H 5.154778 6.032422 5.850373 4.711616 3.528613 35 H 6.801294 8.063395 8.378332 7.512414 6.140481 36 H 2.911346 4.235944 5.266798 5.286874 4.292104 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291192 9.093157 8.715181 7.431279 6.435707 42 H 11.895513 12.902286 12.741568 11.536109 10.405673 43 H 10.987068 12.146541 12.256959 11.219077 9.957279 44 H 6.704979 7.876255 8.210066 7.452368 6.204487 45 H 5.303663 6.351517 6.569745 5.802760 4.636807 46 H 6.366113 7.340955 7.213152 6.059850 4.840169 47 H 6.751266 7.895274 8.042098 7.079182 5.778740 48 H 7.782361 8.869578 8.853189 7.735879 6.466291 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153513 5.153262 5.736268 6.288630 6.283303 33 H 3.376226 4.281183 4.708269 4.423109 3.540907 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937502 4.875664 4.947524 4.036204 36 H 7.235171 8.258832 9.530384 9.937285 9.110477 37 H 8.322752 9.153650 10.512737 11.131972 10.466594 38 H 10.034764 10.649456 12.031917 12.830851 12.333488 39 H 8.112825 8.187450 9.485114 10.598502 10.547801 40 H 5.856751 6.111289 7.459388 8.456330 8.280023 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259335 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359965 3.613398 4.718596 5.486205 5.324567 47 H 3.996695 4.612989 5.524562 5.913844 5.448511 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739183 0.000000 33 H 2.919810 4.151888 0.000000 34 H 4.416841 5.368468 5.232422 0.000000 35 H 2.801574 7.009695 4.402312 3.495439 0.000000 36 H 7.760872 9.333901 8.027164 5.261090 5.198825 37 H 9.092215 9.379451 9.047667 5.700468 6.826211 38 H 10.981839 10.316882 10.832687 7.061349 8.935764 39 H 9.387679 8.350589 9.762203 4.972662 8.039957 40 H 7.076353 7.173870 7.733768 2.705636 5.586097 41 H 3.358089 5.071138 4.978613 3.152770 4.414234 42 H 3.376667 6.974641 5.196614 6.903841 5.945104 43 H 2.129151 6.963910 3.774041 6.532880 4.527394 44 H 2.968442 5.152021 2.547918 3.531936 2.452933 45 H 4.131426 4.675692 3.710345 2.390069 3.254258 46 H 4.352829 7.437203 6.381839 2.560848 3.053911 47 H 4.501098 8.582601 6.690334 3.847679 2.510263 48 H 3.199828 7.603755 5.766094 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267802 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301465 4.942899 4.290058 0.000000 40 H 4.765327 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846322 10.142943 7.364188 5.437905 42 H 10.992447 12.210093 13.901691 11.580887 9.477883 43 H 9.605446 11.090970 13.059166 11.496352 9.191080 44 H 5.524078 6.711324 8.681646 7.993118 5.787345 45 H 4.824040 5.490408 7.199753 6.328518 4.282915 46 H 5.802486 6.807025 8.362269 6.283830 3.965531 47 H 5.430550 6.941662 8.820993 7.491651 5.123254 48 H 6.718713 8.074667 9.859144 7.989102 5.622488 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374905 6.438155 6.187994 4.650569 4.327994 47 H 4.723721 6.817600 6.074913 4.769185 4.904307 48 H 3.318260 5.105219 4.706136 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191756683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793329592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3071 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000003841 0.000001184 2 9 0.000002240 0.000003254 0.000001478 3 9 -0.000001400 -0.000001108 -0.000000656 4 8 -0.000000666 -0.000000833 -0.000000392 5 7 0.000003370 -0.000000743 0.000000360 6 7 0.000003254 -0.000002608 -0.000000163 7 7 0.000005180 -0.000002004 0.000000396 8 7 -0.000001118 0.000000763 0.000000074 9 7 -0.000003095 -0.000005889 -0.000002491 10 6 0.000004417 -0.000003290 -0.000000087 11 6 0.000004540 -0.000000545 0.000000768 12 6 0.000002169 0.000000410 0.000000593 13 6 0.000000310 0.000000698 0.000000254 14 6 -0.000000710 0.000002311 0.000000611 15 6 -0.000002648 0.000002561 0.000000268 16 6 -0.000000697 0.000002185 0.000000528 17 6 -0.000000330 0.000002508 0.000000708 18 6 -0.000000963 0.000000918 0.000000171 19 6 -0.000002727 -0.000004732 -0.000002045 20 6 -0.000001437 -0.000000487 -0.000000488 21 6 -0.000000980 -0.000000513 -0.000000401 22 6 -0.000001446 -0.000001878 -0.000000891 23 6 -0.000002307 -0.000003286 -0.000001533 24 6 -0.000002729 -0.000003301 -0.000001632 25 6 -0.000002305 -0.000001923 -0.000001052 26 6 0.000000328 0.000000900 0.000000325 27 6 -0.000000595 -0.000000227 -0.000000168 28 6 -0.000000537 -0.000000012 -0.000000088 29 6 0.000000413 0.000001294 0.000000480 30 6 0.000001336 0.000002393 0.000001060 31 6 0.000001295 0.000002152 0.000000969 32 1 0.000004662 -0.000004617 -0.000000531 33 1 0.000004924 0.000000753 0.000001256 34 1 -0.000000901 -0.000000822 -0.000000452 35 1 0.000000026 0.000003458 0.000001108 36 1 -0.000000227 0.000003016 0.000000919 37 1 -0.000000303 0.000000548 0.000000119 38 1 -0.000001094 -0.000001888 -0.000000818 39 1 -0.000003388 -0.000004395 -0.000002093 40 1 -0.000002612 -0.000001926 -0.000001146 41 1 -0.000001322 -0.000001256 -0.000000676 42 1 0.000000426 0.000001413 0.000000533 43 1 0.000002107 0.000003428 0.000001517 44 1 0.000002879 0.000001656 0.000001112 45 1 0.000002117 -0.000000026 0.000000422 46 1 -0.000003377 0.000001407 -0.000000240 47 1 -0.000003339 0.000003694 0.000000499 48 1 -0.000002703 0.000002751 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 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= -3.41D-11 DEPred=-2.43D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00203 0.00235 0.00289 0.00346 0.00642 Eigenvalues --- 0.00867 0.01142 0.01407 0.01689 0.01785 Eigenvalues --- 0.01850 0.01880 0.01933 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02241 Eigenvalues --- 0.02252 0.02259 0.02269 0.02281 0.02288 Eigenvalues --- 0.02300 0.02311 0.02321 0.02327 0.02507 Eigenvalues --- 0.02553 0.02636 0.02813 0.03797 0.04564 Eigenvalues --- 0.04972 0.05015 0.05419 0.05438 0.05598 Eigenvalues --- 0.05706 0.05918 0.05959 0.06515 0.06878 Eigenvalues --- 0.07610 0.08054 0.08300 0.09611 0.12847 Eigenvalues --- 0.15437 0.15571 0.15858 0.15904 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16039 0.16077 0.16162 0.16695 0.17472 Eigenvalues --- 0.19101 0.19356 0.20998 0.22046 0.22216 Eigenvalues --- 0.22878 0.22924 0.23223 0.23875 0.24128 Eigenvalues --- 0.24521 0.24575 0.24671 0.24985 0.25014 Eigenvalues --- 0.25082 0.25622 0.25770 0.25962 0.27037 Eigenvalues --- 0.29494 0.30005 0.30797 0.31216 0.32704 Eigenvalues --- 0.33370 0.34180 0.34656 0.34957 0.35032 Eigenvalues --- 0.35093 0.35177 0.35339 0.35860 0.35948 Eigenvalues --- 0.35951 0.36001 0.36030 0.36053 0.36166 Eigenvalues --- 0.36441 0.36473 0.36554 0.36836 0.38393 Eigenvalues --- 0.39292 0.40506 0.41300 0.42299 0.42918 Eigenvalues --- 0.43278 0.43963 0.46125 0.46268 0.46886 Eigenvalues --- 0.47197 0.47404 0.47689 0.48115 0.48427 Eigenvalues --- 0.48839 0.49428 0.50204 0.52035 0.52759 Eigenvalues --- 0.53399 0.53811 0.54739 0.55860 0.60352 Eigenvalues --- 0.63766 0.67614 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.80185446D-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= 2.02922161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.134251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100702 6.703118 2 9 0 -1.707144 11.025973 3.033192 3 9 0 2.316919 9.183286 -0.078961 4 8 0 1.179271 8.317543 4.484320 5 7 0 1.080563 11.284224 4.983510 6 7 0 2.361955 11.070308 5.345131 7 7 0 2.167739 13.017923 4.215788 8 7 0 -0.478476 7.325593 6.511438 9 7 0 3.572280 4.011911 12.032581 10 6 0 2.969796 12.137024 4.863593 11 6 0 0.986132 12.441980 4.309056 12 6 0 0.046435 10.312768 5.238648 13 6 0 0.063908 9.133632 4.236210 14 6 0 -1.255961 8.316070 4.393500 15 6 0 -1.256754 7.085930 3.485358 16 6 0 -1.425135 7.892691 5.822009 17 6 0 -2.169905 7.374472 8.070361 18 6 0 -0.876117 7.028289 7.795048 19 6 0 2.818152 4.523522 11.316125 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204437 6.282078 10.080703 22 6 0 0.690313 5.670435 10.936743 23 6 0 1.888758 5.153182 10.434660 24 6 0 2.176249 5.255882 9.071123 25 6 0 1.271750 5.867240 8.223108 26 6 0 0.189273 9.631602 2.808900 27 6 0 1.219475 9.178812 1.991254 28 6 0 1.313100 9.636226 0.689995 29 6 0 0.414746 10.538068 0.151304 30 6 0 -0.614914 11.000264 0.959063 31 6 0 -0.705586 10.541005 2.257558 32 1 0 4.028911 12.287461 4.991155 33 1 0 0.050746 12.814643 3.926048 34 1 0 1.005184 7.864193 5.326178 35 1 0 -2.084649 8.969937 4.122699 36 1 0 -2.727074 7.230753 8.979684 37 1 0 -1.118447 6.693172 10.485085 38 1 0 0.472217 5.595985 11.992055 39 1 0 3.102174 4.855626 8.684519 40 1 0 1.487675 5.941741 7.167859 41 1 0 1.940035 8.476319 2.378073 42 1 0 0.523899 10.870666 -0.869991 43 1 0 -1.342562 11.711128 0.596728 44 1 0 -0.908179 10.830485 5.204898 45 1 0 0.196283 9.918733 6.241035 46 1 0 -0.403621 6.452331 3.719983 47 1 0 -2.170072 6.510793 3.625972 48 1 0 -1.192572 7.383737 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842746 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380442 3.412000 5.618819 3.010005 0.000000 6 N 6.194131 4.680234 5.743140 3.117283 1.348515 7 N 7.487567 4.514545 5.759476 4.810692 2.185649 8 N 2.551247 5.225001 7.395852 2.800232 4.520612 9 N 9.329092 12.572128 13.229078 9.013391 10.429985 10 C 7.358569 5.143789 5.794795 4.235358 2.076258 11 C 6.300187 3.299491 5.625368 4.132674 1.343207 12 C 3.965926 2.906499 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753548 3.991396 5.465749 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299314 17 C 1.712331 6.238644 9.477069 4.996604 5.948138 18 C 2.538659 6.272747 8.765815 4.104597 5.463179 19 C 8.172584 11.461551 12.321226 7.984616 9.424877 20 C 3.975885 7.546077 9.495910 4.779374 6.238431 21 C 4.689343 8.627287 10.862459 6.113696 7.256312 22 C 6.060637 9.843562 11.676117 6.991426 8.191942 23 C 6.749771 10.109496 11.267710 6.776659 8.243658 24 C 6.283674 9.210391 9.958330 5.604150 7.365460 25 C 4.971440 7.900732 9.000716 4.471138 6.314686 26 C 5.202098 2.364524 3.614915 2.348165 2.873062 27 C 6.351920 3.614241 2.343116 2.637949 3.661373 28 C 7.501921 4.067412 1.343168 4.019171 4.604807 29 C 7.737240 3.611890 2.346640 4.928514 4.934601 30 C 6.828643 2.344278 3.602020 4.779490 4.376238 31 C 5.526334 1.356436 4.054412 3.668097 3.342682 32 H 8.275939 6.190904 6.186509 4.913001 3.114369 33 H 6.216869 2.662087 5.861944 4.670026 2.126249 34 H 4.149040 4.755140 5.716308 0.971883 3.437981 35 H 2.842793 2.357291 6.088781 3.348067 4.014410 36 H 2.443360 7.127743 10.550511 6.053837 6.848221 37 H 4.411791 8.640048 11.384264 6.627765 7.495380 38 H 6.754910 10.700262 12.727179 8.017037 9.046869 39 H 7.106424 9.650918 9.805297 5.772704 7.688384 40 H 4.913497 7.290525 7.981959 3.597351 5.786125 41 H 6.502932 4.497981 2.584349 2.245050 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894437 43 H 7.263171 2.557091 4.498704 5.743642 5.029676 44 H 3.697288 2.322255 6.405754 3.345378 2.051825 45 H 3.621515 3.890922 6.706738 2.572182 2.056183 46 H 4.225625 4.805107 5.412156 2.562962 5.210230 47 H 3.540015 4.577395 6.403268 3.901180 5.932553 48 H 4.648216 3.725874 4.679936 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683943 0.000000 9 N 9.798360 12.007633 7.607373 0.000000 10 C 1.318799 1.356072 6.144578 10.852412 0.000000 11 C 2.201777 1.317803 5.759599 11.722076 2.082169 12 C 2.438614 3.586647 3.289186 9.914127 3.466210 13 C 3.203348 4.417493 2.956324 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009658 5.716440 15 C 5.694654 6.888340 3.133739 10.287089 6.728804 16 C 4.966560 6.461943 1.301183 8.865992 6.184525 17 C 6.451654 8.094531 2.300774 7.744592 7.705958 18 C 5.729322 7.612614 1.376286 6.844229 7.034461 19 C 8.872502 11.090206 6.465630 1.159209 9.981161 20 C 6.207570 8.282582 2.455602 5.378171 7.503033 21 C 7.206883 9.240999 3.728763 4.819448 8.460164 22 C 7.951047 10.066758 4.867129 3.501042 9.159475 23 C 7.819182 10.030272 5.070980 2.586522 8.998860 24 C 6.908332 9.155525 4.228859 3.502371 8.104513 25 C 6.045099 8.245828 2.849543 4.821491 7.312995 26 C 3.636329 4.166633 4.412749 11.318214 4.269684 27 C 4.016405 4.537239 5.171994 11.535199 4.479394 28 C 4.982668 4.959587 6.514444 12.860447 5.139801 29 C 5.572319 5.073727 7.181167 13.918531 5.593801 30 C 5.301344 4.735015 6.659632 13.747454 5.421044 31 C 4.384413 4.269167 5.337223 12.509208 4.779866 32 H 2.094159 2.144465 6.873713 10.875428 1.077325 33 H 3.224622 2.146377 6.090484 12.474181 3.139906 34 H 3.481431 5.398651 1.973875 8.148982 4.725544 35 H 5.067365 5.871769 3.315077 10.915544 6.010555 36 H 7.338282 8.952388 3.340273 7.704738 8.571349 37 H 7.595502 9.492396 4.074234 5.620216 8.828954 38 H 8.815947 10.882568 5.825162 3.481569 9.991900 39 H 7.093781 9.352317 4.862517 3.484591 8.224096 40 H 5.512614 7.697374 2.492325 5.633413 6.774057 41 H 3.963613 4.904612 4.925249 10.761259 4.543014 42 H 6.484292 5.760041 8.249716 14.926873 6.360822 43 H 6.056519 5.208409 7.413728 14.635996 6.081443 44 H 3.281913 3.901858 3.765098 10.638831 4.106363 45 H 2.611304 4.194431 2.693101 8.934759 3.809270 46 H 5.622742 7.068573 2.925818 9.532194 6.708466 47 H 6.654619 7.842655 3.442573 10.482848 7.720390 48 H 5.887551 6.796172 4.133658 11.228716 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504385 1.499503 2.477732 17 C 7.056034 4.643743 4.773393 3.903998 4.683947 18 C 6.702847 4.263108 4.240453 3.656937 4.326851 19 C 10.731136 8.839316 8.886179 8.882823 9.191937 20 C 7.543386 5.242826 5.252543 4.913263 5.438675 21 C 8.524890 6.305149 6.508569 6.130832 6.726971 22 C 9.479851 7.377949 7.568571 7.321298 7.830571 23 C 9.563699 7.550764 7.589127 7.509243 7.869089 24 C 8.702509 6.692986 6.547924 6.559342 6.807008 25 C 7.656930 5.492824 5.293728 5.201153 5.506797 26 C 3.283850 2.527462 1.516873 2.516005 3.004836 27 C 4.009354 3.634205 2.525313 3.555684 3.569903 28 C 4.590944 4.769947 3.793247 4.696684 4.574080 29 C 4.608500 5.105633 4.333819 5.071959 5.082035 30 C 3.983008 4.384619 3.832076 4.405814 4.702779 31 C 3.268679 3.082941 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122287 6.637696 7.567140 33 H 1.077275 2.825299 3.694078 4.707775 5.892531 34 H 4.689459 2.631042 1.919767 2.487340 3.018390 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922093 5.584489 5.823321 4.937121 5.689502 37 H 8.696055 6.479470 6.811919 6.305562 7.012102 38 H 10.303408 8.248505 8.534330 8.253696 8.807563 39 H 9.009721 7.140867 6.878943 7.027152 7.141834 40 H 7.118806 4.990482 4.561781 4.567499 4.733062 41 H 4.512770 3.891164 2.721137 3.781801 3.657694 42 H 5.431870 6.152617 5.413148 6.115407 6.038544 43 H 4.442785 5.043030 4.676267 5.094055 5.453806 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210682 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687072 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398662 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534545 10.544226 7.368998 28 C 6.072513 8.468569 7.878819 11.887791 8.745111 29 C 6.522276 8.910680 8.509507 12.907531 9.521502 30 C 5.827669 8.132338 7.910468 12.688691 9.048796 31 C 4.498514 6.779368 6.559882 11.431730 7.715895 32 H 7.053435 8.487891 7.718809 10.087117 8.021649 33 H 5.477089 7.190416 7.022117 11.446155 8.014729 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676092 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970449 9.581587 13.930228 10.590080 43 H 6.472314 8.680223 8.600138 13.560188 9.809271 44 H 3.046097 4.663352 4.600717 9.539938 5.745620 45 H 2.628579 3.926645 3.452486 7.857419 4.313116 46 H 2.745295 4.784965 4.142600 8.473576 5.016044 47 H 2.699472 4.527530 4.395829 9.379236 5.559910 48 H 3.427650 5.714224 5.375811 10.151169 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005371 7.893696 6.682501 27 C 8.709637 9.623435 9.377886 8.150419 7.057283 28 C 10.086557 11.005054 10.741861 9.496091 8.423465 29 C 10.820805 11.836194 11.701159 10.515111 9.365101 30 C 10.277845 11.387046 11.412436 10.324439 9.092513 31 C 8.921390 10.049838 10.130363 9.091873 7.832095 32 H 8.938085 9.501647 9.225505 8.337961 7.698486 33 H 8.978825 10.029886 10.219506 9.387461 8.259660 34 H 5.154783 6.032426 5.850374 4.711613 3.528609 35 H 6.801294 8.063395 8.378331 7.512413 6.140480 36 H 2.911344 4.235943 5.266798 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291198 9.093164 8.715186 7.431280 6.435707 42 H 11.895517 12.902290 12.741570 11.536109 10.405672 43 H 10.987070 12.146542 12.256957 11.219073 9.957275 44 H 6.704978 7.876252 8.210057 7.452354 6.204473 45 H 5.303667 6.351518 6.569737 5.802744 4.636791 46 H 6.366115 7.340959 7.213160 6.059861 4.840179 47 H 6.751265 7.895276 8.042104 7.079193 5.778750 48 H 7.782362 8.869581 8.853195 7.735888 6.466298 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153507 5.153255 5.736258 6.288619 6.283292 33 H 3.376234 4.281194 4.708282 4.423120 3.540915 34 H 3.182158 3.591080 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235173 8.258833 9.530386 9.937286 9.110477 37 H 8.322759 9.153657 10.512744 11.131978 10.466599 38 H 10.034769 10.649463 12.031924 12.830856 12.333491 39 H 8.112820 8.187447 9.485112 10.598499 10.547796 40 H 5.856744 6.111285 7.459385 8.456326 8.280018 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359965 3.613398 4.718596 5.486205 5.324568 47 H 3.996695 4.612988 5.524562 5.913844 5.448511 48 H 2.664250 3.040057 3.796817 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368469 5.232425 0.000000 35 H 2.801574 7.009693 4.402312 3.495440 0.000000 36 H 7.760873 9.333916 8.027163 5.261094 5.198824 37 H 9.092220 9.379479 9.047673 5.700476 6.826211 38 H 10.981842 10.316905 10.832688 7.061355 8.935764 39 H 9.387673 8.350566 9.762183 4.972655 8.039956 40 H 7.076346 7.173847 7.733750 2.705626 5.586096 41 H 3.358089 5.071134 4.978624 3.152771 4.414233 42 H 3.376667 6.974629 5.196625 6.903841 5.945103 43 H 2.129151 6.963898 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531934 2.452933 45 H 4.131426 4.675694 3.710343 2.390067 3.254260 46 H 4.352830 7.437201 6.381844 2.560849 3.053911 47 H 4.501098 8.582599 6.690337 3.847680 2.510263 48 H 3.199829 7.603751 5.766099 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846331 10.142951 7.364187 5.437901 42 H 10.992447 12.210099 13.901696 11.580884 9.477880 43 H 9.605446 11.090975 13.059168 11.496346 9.191074 44 H 5.524080 6.711330 8.681646 7.993100 5.787327 45 H 4.824049 5.490420 7.199758 6.328497 4.282891 46 H 5.802484 6.807025 8.362272 6.283843 3.965546 47 H 5.430545 6.941657 8.820992 7.491666 5.123270 48 H 6.718710 8.074666 9.859146 7.989113 5.622498 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374904 6.438156 6.187995 4.650569 4.327994 47 H 4.723720 6.817600 6.074914 4.769185 4.904309 48 H 3.318259 5.105220 4.706137 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191819045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793391956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000000 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3453 3304. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000050 0.000003868 0.000001227 2 9 0.000002204 0.000003247 0.000001496 3 9 -0.000001441 -0.000001090 -0.000000616 4 8 -0.000000647 -0.000000835 -0.000000401 5 7 0.000003330 -0.000000869 0.000000490 6 7 0.000003192 -0.000002547 -0.000000212 7 7 0.000005290 -0.000001989 0.000000417 8 7 -0.000001108 0.000000783 -0.000000008 9 7 -0.000003132 -0.000005863 -0.000002535 10 6 0.000004404 -0.000003229 -0.000000103 11 6 0.000004595 -0.000000602 0.000000716 12 6 0.000002252 0.000000467 0.000000614 13 6 0.000000259 0.000000659 0.000000303 14 6 -0.000000707 0.000002334 0.000000584 15 6 -0.000002673 0.000002540 0.000000262 16 6 -0.000000646 0.000002140 0.000000581 17 6 -0.000000438 0.000002533 0.000000742 18 6 -0.000000945 0.000000963 0.000000051 19 6 -0.000002626 -0.000004800 -0.000001934 20 6 -0.000001416 -0.000000515 -0.000000439 21 6 -0.000001009 -0.000000505 -0.000000366 22 6 -0.000001518 -0.000001849 -0.000000846 23 6 -0.000002317 -0.000003286 -0.000001551 24 6 -0.000002708 -0.000003303 -0.000001713 25 6 -0.000002281 -0.000001918 -0.000001103 26 6 0.000000366 0.000000846 0.000000359 27 6 -0.000000579 -0.000000234 -0.000000195 28 6 -0.000000488 -0.000000017 -0.000000147 29 6 0.000000411 0.000001277 0.000000508 30 6 0.000001330 0.000002407 0.000001025 31 6 0.000001271 0.000002196 0.000000938 32 1 0.000004642 -0.000004625 -0.000000525 33 1 0.000004871 0.000000787 0.000001218 34 1 -0.000000903 -0.000000822 -0.000000457 35 1 0.000000030 0.000003458 0.000001103 36 1 -0.000000223 0.000003005 0.000000912 37 1 -0.000000282 0.000000553 0.000000115 38 1 -0.000001081 -0.000001890 -0.000000801 39 1 -0.000003377 -0.000004411 -0.000002085 40 1 -0.000002623 -0.000001934 -0.000001130 41 1 -0.000001320 -0.000001257 -0.000000660 42 1 0.000000429 0.000001411 0.000000534 43 1 0.000002107 0.000003425 0.000001520 44 1 0.000002856 0.000001666 0.000001119 45 1 0.000002096 -0.000000032 0.000000411 46 1 -0.000003370 0.000001402 -0.000000240 47 1 -0.000003329 0.000003706 0.000000498 48 1 -0.000002697 0.000002748 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000020 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= 3.46D-11 DEPred=-1.13D-12 R=-3.05D+01 Trust test=-3.05D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00204 0.00257 0.00282 0.00347 0.00636 Eigenvalues --- 0.00865 0.01143 0.01402 0.01689 0.01786 Eigenvalues --- 0.01852 0.01879 0.01933 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02241 Eigenvalues --- 0.02252 0.02259 0.02269 0.02280 0.02287 Eigenvalues --- 0.02300 0.02311 0.02320 0.02326 0.02500 Eigenvalues --- 0.02554 0.02630 0.02813 0.03800 0.04564 Eigenvalues --- 0.04968 0.05010 0.05417 0.05438 0.05597 Eigenvalues --- 0.05707 0.05913 0.05957 0.06519 0.06876 Eigenvalues --- 0.07607 0.08148 0.08301 0.09611 0.12842 Eigenvalues --- 0.15419 0.15576 0.15852 0.15901 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16038 0.16073 0.16159 0.16695 0.17457 Eigenvalues --- 0.19087 0.19369 0.20957 0.22047 0.22217 Eigenvalues --- 0.22866 0.22921 0.23219 0.23871 0.24130 Eigenvalues --- 0.24530 0.24561 0.24674 0.24982 0.25011 Eigenvalues --- 0.25084 0.25612 0.25774 0.25958 0.27024 Eigenvalues --- 0.29495 0.30005 0.30805 0.31204 0.32716 Eigenvalues --- 0.33382 0.34170 0.34660 0.34957 0.35031 Eigenvalues --- 0.35089 0.35184 0.35341 0.35860 0.35951 Eigenvalues --- 0.35954 0.36002 0.36030 0.36053 0.36162 Eigenvalues --- 0.36438 0.36472 0.36558 0.36817 0.38376 Eigenvalues --- 0.39284 0.40491 0.41349 0.42310 0.42914 Eigenvalues --- 0.43280 0.43956 0.46123 0.46248 0.46895 Eigenvalues --- 0.47205 0.47411 0.47692 0.48121 0.48425 Eigenvalues --- 0.48837 0.49419 0.50192 0.51940 0.52714 Eigenvalues --- 0.53385 0.53810 0.54734 0.55860 0.60349 Eigenvalues --- 0.63784 0.67593 1.28714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.63415763D-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= 2.03775764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 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-0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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=-1.699012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901554 8.100711 6.703122 2 9 0 -1.707150 11.025968 3.033185 3 9 0 2.316925 9.183286 -0.078956 4 8 0 1.179271 8.317551 4.484324 5 7 0 1.080558 11.284229 4.983512 6 7 0 2.361946 11.070319 5.345147 7 7 0 2.167739 13.017924 4.215786 8 7 0 -0.478475 7.325593 6.511438 9 7 0 3.572279 4.011896 12.032573 10 6 0 2.969790 12.137031 4.863607 11 6 0 0.986132 12.441979 4.309046 12 6 0 0.046428 10.312775 5.238647 13 6 0 0.063906 9.133636 4.236211 14 6 0 -1.255961 8.316071 4.393501 15 6 0 -1.256749 7.085929 3.485360 16 6 0 -1.425135 7.892693 5.822010 17 6 0 -2.169901 7.374480 8.070365 18 6 0 -0.876115 7.028292 7.795049 19 6 0 2.818151 4.523511 11.316119 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204429 6.282087 10.080705 22 6 0 0.690320 5.670439 10.936743 23 6 0 1.888758 5.153174 10.434656 24 6 0 2.176243 5.255867 9.071117 25 6 0 1.271745 5.867228 8.223103 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219477 9.178814 1.991257 28 6 0 1.313103 9.636225 0.689997 29 6 0 0.414746 10.538062 0.151302 30 6 0 -0.614916 11.000257 0.959057 31 6 0 -0.705589 10.541001 2.257554 32 1 0 4.028904 12.287470 4.991179 33 1 0 0.050749 12.814638 3.926026 34 1 0 1.005184 7.864200 5.326182 35 1 0 -2.084650 8.969934 4.122697 36 1 0 -2.727069 7.230763 8.979688 37 1 0 -1.118434 6.693190 10.485089 38 1 0 0.472228 5.595995 11.992056 39 1 0 3.102163 4.855601 8.684510 40 1 0 1.487665 5.941723 7.167854 41 1 0 1.940040 8.476325 2.378079 42 1 0 0.523901 10.870658 -0.869994 43 1 0 -1.342566 11.711117 0.596719 44 1 0 -0.908186 10.830491 5.204891 45 1 0 0.196272 9.918741 6.241035 46 1 0 -0.403615 6.452332 3.719988 47 1 0 -2.170066 6.510789 3.625975 48 1 0 -1.192567 7.383734 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842744 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650078 4.215774 4.781974 0.000000 5 N 5.380434 3.412006 5.618821 3.010002 0.000000 6 N 6.194118 4.680243 5.743153 3.117284 1.348515 7 N 7.487561 4.514554 5.759471 4.810685 2.185650 8 N 2.551247 5.225004 7.395849 2.800232 4.520614 9 N 9.329092 12.572134 13.229071 9.013391 10.429994 10 C 7.358558 5.143800 5.794805 4.235356 2.076258 11 C 6.300184 3.299497 5.625358 4.132666 1.343207 12 C 3.965919 2.906500 5.891332 2.415213 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789684 2.436926 3.823270 15 C 3.753553 3.991394 5.465748 2.906720 5.033209 16 C 1.731890 4.204104 7.105635 2.958520 4.299313 17 C 1.712331 6.238644 9.477068 4.996601 5.948133 18 C 2.538659 6.272749 8.765812 4.104595 5.463178 19 C 8.172584 11.461557 12.321220 7.984615 9.424885 20 C 3.975885 7.546081 9.495906 4.779373 6.238433 21 C 4.689343 8.627289 10.862453 6.113691 7.256308 22 C 6.060637 9.843565 11.676111 6.991422 8.191940 23 C 6.749771 10.109502 11.267704 6.776658 8.243664 24 C 6.283674 9.210398 9.958325 5.604153 7.365473 25 C 4.971440 7.900738 9.000713 4.471141 6.314698 26 C 5.202096 2.364524 3.614915 2.348164 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737240 3.611890 2.346640 4.928514 4.934605 30 C 6.828643 2.344278 3.602020 4.779490 4.376243 31 C 5.526333 1.356436 4.054412 3.668097 3.342687 32 H 8.275926 6.190916 6.186525 4.912999 3.114369 33 H 6.216870 2.662089 5.861923 4.670016 2.126249 34 H 4.149037 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357290 6.088782 3.348068 4.014412 36 H 2.443360 7.127743 10.550510 6.053834 6.848214 37 H 4.411791 8.640048 11.384257 6.627758 7.495369 38 H 6.754911 10.700264 12.727171 8.017032 9.046864 39 H 7.106424 9.650927 9.805294 5.772709 7.688403 40 H 4.913496 7.290533 7.981958 3.597359 5.786144 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894441 43 H 7.263170 2.557091 4.498704 5.743642 5.029683 44 H 3.697285 2.322254 6.405752 3.345379 2.051825 45 H 3.621503 3.890921 6.706739 2.572184 2.056182 46 H 4.225629 4.805106 5.412155 2.562963 5.210230 47 H 3.540023 4.577393 6.403268 3.901181 5.932553 48 H 4.648221 3.725872 4.679936 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683944 0.000000 9 N 9.798362 12.007641 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852414 0.000000 11 C 2.201777 1.317803 5.759602 11.722087 2.082169 12 C 2.438614 3.586647 3.289191 9.914138 3.466210 13 C 3.203352 4.417491 2.956325 9.966151 4.225892 14 C 4.645510 5.818997 2.463978 10.009657 5.716442 15 C 5.694657 6.888339 3.133735 10.287081 6.728806 16 C 4.966556 6.461942 1.301183 8.865992 6.184522 17 C 6.451641 8.094526 2.300774 7.744592 7.705946 18 C 5.729314 7.612612 1.376286 6.844229 7.034455 19 C 8.872504 11.090213 6.465630 1.159209 9.981162 20 C 6.207564 8.282583 2.455602 5.378171 7.503028 21 C 7.206869 9.240994 3.728762 4.819448 8.460151 22 C 7.951036 10.066756 4.867128 3.501042 9.159464 23 C 7.819182 10.030277 5.070979 2.586522 8.998859 24 C 6.908342 9.155536 4.228859 3.502371 8.104522 25 C 6.045107 8.245838 2.849543 4.821491 7.313002 26 C 3.636339 4.166633 4.412749 11.318215 4.269691 27 C 4.016416 4.537234 5.171993 11.535196 4.479401 28 C 4.982682 4.959585 6.514442 12.860443 5.139812 29 C 5.572334 5.073730 7.181166 13.918530 5.593815 30 C 5.301358 4.735022 6.659632 13.747456 5.421059 31 C 4.384424 4.269173 5.337224 12.509211 4.779878 32 H 2.094159 2.144465 6.873710 10.875425 1.077325 33 H 3.224622 2.146377 6.090489 12.474196 3.139906 34 H 3.481430 5.398647 1.973874 8.148982 4.725541 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338266 8.952382 3.340273 7.704738 8.571336 37 H 7.595479 9.492384 4.074233 5.620216 8.828932 38 H 8.815931 10.882562 5.825162 3.481570 9.991884 39 H 7.093799 9.352335 4.862517 3.484591 8.224114 40 H 5.512632 7.697391 2.492325 5.633413 6.774074 41 H 3.963622 4.904603 4.925247 10.761254 4.543017 42 H 6.484308 5.760044 8.249714 14.926871 6.360837 43 H 6.056533 5.208419 7.413729 14.635999 6.081459 44 H 3.281912 3.901860 3.765106 10.638846 4.106363 45 H 2.611301 4.194432 2.693106 8.934772 3.809268 46 H 5.622745 7.068569 2.925813 9.532184 6.708467 47 H 6.654622 7.842655 3.442569 10.482838 7.720392 48 H 5.887557 6.796171 4.133655 11.228707 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891817 2.504385 1.499503 2.477732 17 C 7.056033 4.643739 4.773390 3.903999 4.683948 18 C 6.702849 4.263110 4.240453 3.656937 4.326849 19 C 10.731146 8.839326 8.886181 8.882823 9.191930 20 C 7.543391 5.242831 5.252543 4.913263 5.438671 21 C 8.524890 6.305149 6.508567 6.130832 6.726969 22 C 9.479853 7.377952 7.568570 7.321297 7.830568 23 C 9.563708 7.550772 7.589129 7.509242 7.869083 24 C 8.702522 6.693000 6.547929 6.559341 6.806999 25 C 7.656942 5.492838 5.293733 5.201152 5.506789 26 C 3.283845 2.527462 1.516873 2.516005 3.004835 27 C 4.009345 3.634205 2.525313 3.555685 3.569903 28 C 4.590935 4.769948 3.793247 4.696684 4.574080 29 C 4.608495 5.105633 4.333819 5.071958 5.082034 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122290 6.637697 7.567143 33 H 1.077275 2.825299 3.694071 4.707774 5.892525 34 H 4.689455 2.631044 1.919768 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922092 5.584485 5.823319 4.937121 5.689504 37 H 8.696050 6.479464 6.811914 6.305561 7.012102 38 H 10.303408 8.248505 8.534328 8.253695 8.807561 39 H 9.009739 7.140885 6.878950 7.027151 7.141823 40 H 7.118823 4.990500 4.561790 4.567498 4.733051 41 H 4.512758 3.891164 2.721137 3.781802 3.657695 42 H 5.431866 6.152618 5.413148 6.115407 6.038543 43 H 4.442788 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182342 2.664884 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176913 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708751 1.398663 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724854 10.265300 6.738287 27 C 4.829363 7.190205 6.534543 10.544224 7.368995 28 C 6.072513 8.468568 7.878817 11.887787 8.745108 29 C 6.522275 8.910679 8.509505 12.907530 9.521500 30 C 5.827668 8.132338 7.910468 12.688692 9.048796 31 C 4.498514 6.779368 6.559882 11.431733 7.715896 32 H 7.053431 8.487876 7.718799 10.087113 8.021640 33 H 5.477092 7.190421 7.022124 11.446169 8.014738 34 H 2.480546 4.225108 3.214551 7.094110 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824642 2.720411 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875082 4.619354 2.667641 3.397032 40 H 3.755260 4.030522 2.676091 4.581444 2.143879 41 H 4.850328 7.106883 6.274638 9.812460 6.928050 42 H 7.579574 9.970448 9.581586 13.930226 10.590078 43 H 6.472314 8.680223 8.600138 13.560191 9.809272 44 H 3.046101 4.663354 4.600724 9.539952 5.745630 45 H 2.628576 3.926637 3.452487 7.857432 4.313122 46 H 2.745294 4.784966 4.142597 8.473567 5.016038 47 H 2.699472 4.527534 4.395827 9.379227 5.559905 48 H 3.427650 5.714226 5.375810 10.151162 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015822 9.055589 9.005372 7.893698 6.682504 27 C 8.709633 9.623431 9.377883 8.150419 7.057283 28 C 10.086553 11.005050 10.741857 9.496090 8.423464 29 C 10.820802 11.836192 11.701158 10.515111 9.365101 30 C 10.277844 11.387046 11.412437 10.324441 9.092515 31 C 8.921390 10.049838 10.130365 9.091877 7.832099 32 H 8.938066 9.501630 9.225500 8.337967 7.698491 33 H 8.978832 10.029895 10.219519 9.387476 8.259674 34 H 5.154778 6.032423 5.850374 4.711615 3.528613 35 H 6.801294 8.063395 8.378332 7.512413 6.140480 36 H 2.911346 4.235944 5.266798 5.286874 4.292104 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291192 9.093158 8.715181 7.431278 6.435706 42 H 11.895514 12.902287 12.741568 11.536108 10.405672 43 H 10.987070 12.146543 12.256960 11.219077 9.957279 44 H 6.704984 7.876260 8.210070 7.452371 6.204488 45 H 5.303667 6.351521 6.569748 5.802761 4.636808 46 H 6.366112 7.340954 7.213151 6.059850 4.840168 47 H 6.751264 7.895272 8.042096 7.079181 5.778739 48 H 7.782360 8.869578 8.853189 7.735879 6.466290 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153517 5.153266 5.736274 6.288639 6.283310 33 H 3.376221 4.281176 4.708262 4.423102 3.540903 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235171 8.258832 9.530384 9.937285 9.110477 37 H 8.322754 9.153651 10.512738 11.131974 10.466596 38 H 10.034766 10.649457 12.031918 12.830853 12.333490 39 H 8.112824 8.187449 9.485112 10.598501 10.547800 40 H 5.856749 6.111287 7.459386 8.456328 8.280022 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613397 4.718595 5.486203 5.324566 47 H 3.996694 4.612988 5.524562 5.913843 5.448510 48 H 2.664250 3.040057 3.796817 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739188 0.000000 33 H 2.919807 4.151888 0.000000 34 H 4.416841 5.368466 5.232420 0.000000 35 H 2.801574 7.009696 4.402312 3.495439 0.000000 36 H 7.760873 9.333899 8.027169 5.261090 5.198825 37 H 9.092217 9.379451 9.047675 5.700469 6.826211 38 H 10.981842 10.316882 10.832695 7.061350 8.935764 39 H 9.387679 8.350583 9.762201 4.972661 8.039957 40 H 7.076352 7.173863 7.733766 2.705635 5.586096 41 H 3.358089 5.071141 4.978606 3.152770 4.414234 42 H 3.376666 6.974650 5.196608 6.903841 5.945103 43 H 2.129151 6.963917 3.774038 6.532880 4.527394 44 H 2.968442 5.152021 2.547919 3.531937 2.452933 45 H 4.131426 4.675692 3.710346 2.390070 3.254257 46 H 4.352828 7.437203 6.381836 2.560848 3.053911 47 H 4.501097 8.582602 6.690333 3.847679 2.510263 48 H 3.199827 7.603758 5.766090 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267801 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765328 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846323 10.142944 7.364186 5.437903 42 H 10.992447 12.210095 13.901692 11.580885 9.477881 43 H 9.605446 11.090973 13.059168 11.496351 9.191078 44 H 5.524081 6.711330 8.681652 7.993119 5.787345 45 H 4.824041 5.490412 7.199758 6.328520 4.282915 46 H 5.802486 6.807024 8.362267 6.283829 3.965531 47 H 5.430549 6.941660 8.820990 7.491650 5.123254 48 H 6.718713 8.074666 9.859143 7.989102 5.622488 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241531 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438154 6.187993 4.650570 4.327994 47 H 4.723721 6.817599 6.074912 4.769186 4.904307 48 H 3.318261 5.105218 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190737749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792310672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000030 0.000003805 0.000001207 2 9 0.000002236 0.000003281 0.000001490 3 9 -0.000001412 -0.000001106 -0.000000652 4 8 -0.000000687 -0.000000823 -0.000000388 5 7 0.000003409 -0.000000866 0.000000395 6 7 0.000003210 -0.000002572 -0.000000170 7 7 0.000005301 -0.000002014 0.000000473 8 7 -0.000001132 0.000000796 0.000000014 9 7 -0.000003115 -0.000005866 -0.000002499 10 6 0.000004393 -0.000003259 -0.000000190 11 6 0.000004524 -0.000000509 0.000000806 12 6 0.000002165 0.000000410 0.000000558 13 6 0.000000311 0.000000676 0.000000252 14 6 -0.000000699 0.000002317 0.000000619 15 6 -0.000002631 0.000002583 0.000000293 16 6 -0.000000626 0.000002146 0.000000557 17 6 -0.000000431 0.000002527 0.000000732 18 6 -0.000000971 0.000000948 0.000000086 19 6 -0.000002812 -0.000004682 -0.000002145 20 6 -0.000001400 -0.000000518 -0.000000446 21 6 -0.000000978 -0.000000548 -0.000000339 22 6 -0.000001351 -0.000001934 -0.000000933 23 6 -0.000002291 -0.000003293 -0.000001499 24 6 -0.000002728 -0.000003304 -0.000001510 25 6 -0.000002268 -0.000001925 -0.000001062 26 6 0.000000324 0.000000898 0.000000349 27 6 -0.000000569 -0.000000232 -0.000000205 28 6 -0.000000556 -0.000000002 -0.000000083 29 6 0.000000437 0.000001283 0.000000483 30 6 0.000001361 0.000002392 0.000001025 31 6 0.000001275 0.000002158 0.000000966 32 1 0.000004638 -0.000004623 -0.000000541 33 1 0.000004872 0.000000762 0.000001250 34 1 -0.000000902 -0.000000830 -0.000000441 35 1 0.000000022 0.000003465 0.000001103 36 1 -0.000000225 0.000003021 0.000000918 37 1 -0.000000318 0.000000540 0.000000116 38 1 -0.000001100 -0.000001895 -0.000000844 39 1 -0.000003399 -0.000004371 -0.000002089 40 1 -0.000002610 -0.000001908 -0.000001157 41 1 -0.000001328 -0.000001260 -0.000000678 42 1 0.000000423 0.000001412 0.000000543 43 1 0.000002106 0.000003433 0.000001521 44 1 0.000002862 0.000001656 0.000001104 45 1 0.000002129 -0.000000020 0.000000424 46 1 -0.000003380 0.000001408 -0.000000239 47 1 -0.000003347 0.000003688 0.000000500 48 1 -0.000002704 0.000002756 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000037 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= -1.36D-12 DEPred=-1.70D-12 R= 8.03D-01 Trust test= 8.03D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00154 0.00221 0.00304 0.00345 0.00644 Eigenvalues --- 0.00867 0.01148 0.01405 0.01689 0.01786 Eigenvalues --- 0.01851 0.01886 0.01932 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02241 Eigenvalues --- 0.02252 0.02260 0.02269 0.02280 0.02286 Eigenvalues --- 0.02300 0.02311 0.02321 0.02332 0.02528 Eigenvalues --- 0.02552 0.02658 0.02810 0.03805 0.04568 Eigenvalues --- 0.04992 0.05037 0.05434 0.05449 0.05604 Eigenvalues --- 0.05707 0.05937 0.06045 0.06517 0.06927 Eigenvalues --- 0.07619 0.08128 0.08294 0.09627 0.12857 Eigenvalues --- 0.15476 0.15589 0.15862 0.15903 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16039 0.16082 0.16163 0.16681 0.17481 Eigenvalues --- 0.19106 0.19373 0.21148 0.22048 0.22194 Eigenvalues --- 0.22857 0.22934 0.23250 0.23876 0.24130 Eigenvalues --- 0.24527 0.24596 0.24753 0.24990 0.25012 Eigenvalues --- 0.25085 0.25635 0.25773 0.26027 0.27038 Eigenvalues --- 0.29496 0.30026 0.30799 0.31328 0.32720 Eigenvalues --- 0.33388 0.34183 0.34663 0.34957 0.35038 Eigenvalues --- 0.35093 0.35186 0.35342 0.35862 0.35951 Eigenvalues --- 0.35955 0.36002 0.36030 0.36056 0.36171 Eigenvalues --- 0.36440 0.36473 0.36555 0.36837 0.38385 Eigenvalues --- 0.39282 0.40631 0.41343 0.42308 0.42922 Eigenvalues --- 0.43291 0.44005 0.46129 0.46251 0.46922 Eigenvalues --- 0.47208 0.47416 0.47707 0.48124 0.48507 Eigenvalues --- 0.48839 0.49508 0.50211 0.51964 0.52794 Eigenvalues --- 0.53412 0.53828 0.54769 0.55852 0.60351 Eigenvalues --- 0.63860 0.67603 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.93358554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53833922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22899 0.00000 0.00000 -0.00002 -0.00002 1.22896 D6 -0.86698 -0.00000 0.00000 -0.00002 -0.00002 -0.86700 D7 -2.94914 0.00000 0.00000 -0.00002 -0.00002 -2.94916 D8 0.00639 -0.00000 0.00000 -0.00001 -0.00001 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00001 0.00001 -0.00825 D11 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 0.00000 0.00000 -0.00001 -0.00001 0.08102 D14 -1.35972 0.00000 0.00000 0.00004 0.00004 -1.35969 D15 2.78516 0.00000 0.00000 0.00004 0.00004 2.78520 D16 0.73743 0.00000 0.00000 0.00004 0.00004 0.73747 D17 1.69607 0.00000 0.00000 0.00004 0.00004 1.69611 D18 -0.44223 0.00000 0.00000 0.00004 0.00004 -0.44219 D19 -2.48996 0.00000 0.00000 0.00004 0.00004 -2.48991 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D26 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D27 -3.13911 0.00000 0.00000 0.00001 0.00001 -3.13910 D28 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D29 -3.13941 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.660996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901582 8.100643 6.703096 2 9 0 -1.707120 11.026000 3.033223 3 9 0 2.316883 9.183276 -0.078986 4 8 0 1.179261 8.317507 4.484296 5 7 0 1.080598 11.284194 4.983505 6 7 0 2.362000 11.070250 5.345073 7 7 0 2.167770 13.017901 4.215793 8 7 0 -0.478478 7.325600 6.511441 9 7 0 3.572297 4.011997 12.032622 10 6 0 2.969838 12.136970 4.863542 11 6 0 0.986158 12.441972 4.309090 12 6 0 0.046465 10.312746 5.238653 13 6 0 0.063910 9.133617 4.236205 14 6 0 -1.255970 8.316075 4.393500 15 6 0 -1.256792 7.085944 3.485344 16 6 0 -1.425141 7.892682 5.822005 17 6 0 -2.169929 7.374419 8.070341 18 6 0 -0.876129 7.028271 7.795042 19 6 0 2.818164 4.523589 11.316157 20 6 0 0.069862 6.386680 8.713200 21 6 0 -0.204485 6.282012 10.080692 22 6 0 0.690271 5.670390 10.936741 23 6 0 1.888764 5.153225 10.434681 24 6 0 2.176296 5.255992 9.071158 25 6 0 1.271791 5.867328 8.223134 26 6 0 0.189270 9.631599 2.808899 27 6 0 1.219457 9.178799 1.991239 28 6 0 1.313078 9.636225 0.689984 29 6 0 0.414735 10.538088 0.151310 30 6 0 -0.614909 11.000294 0.959083 31 6 0 -0.705578 10.541023 2.257575 32 1 0 4.028961 12.287388 4.991068 33 1 0 0.050762 12.814659 3.926127 34 1 0 1.005181 7.864166 5.326161 35 1 0 -2.084650 8.969957 4.122712 36 1 0 -2.727106 7.230681 8.979655 37 1 0 -1.118534 6.693034 10.485058 38 1 0 0.472142 5.595887 11.992042 39 1 0 3.102258 4.855804 8.684572 40 1 0 1.487749 5.941880 7.167896 41 1 0 1.940009 8.476290 2.378043 42 1 0 0.523885 10.870696 -0.869982 43 1 0 -1.342548 11.711175 0.596762 44 1 0 -0.908144 10.830473 5.204921 45 1 0 0.196324 9.918701 6.241035 46 1 0 -0.403665 6.452330 3.719952 47 1 0 -2.170117 6.510818 3.625963 48 1 0 -1.192619 7.383762 2.440333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842770 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650094 4.215774 4.781975 0.000000 5 N 5.380497 3.411984 5.618813 3.010013 0.000000 6 N 6.194198 4.680208 5.743093 3.117276 1.348515 7 N 7.487618 4.514523 5.759488 4.810713 2.185649 8 N 2.551247 5.224990 7.395858 2.800230 4.520594 9 N 9.329093 12.572099 13.229106 9.013393 10.429931 10 C 7.358632 5.143759 5.794759 4.235363 2.076257 11 C 6.300232 3.299479 5.625401 4.132699 1.343207 12 C 3.965977 2.906495 5.891331 2.415214 1.441612 13 C 3.993335 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065548 5.789684 2.436923 3.823270 15 C 3.753515 3.991397 5.465748 2.906717 5.033208 16 C 1.731891 4.204105 7.105637 2.958522 4.299322 17 C 1.712331 6.238653 9.477076 4.996619 5.948178 18 C 2.538659 6.272743 8.765824 4.104606 5.463186 19 C 8.172585 11.461524 12.321252 7.984618 9.424829 20 C 3.975885 7.546065 9.495924 4.779381 6.238418 21 C 4.689340 8.627292 10.862490 6.113725 7.256348 22 C 6.060635 9.843559 11.676150 6.991451 8.191958 23 C 6.749772 10.109474 11.267732 6.776662 8.243618 24 C 6.283678 9.210351 9.958336 5.604128 7.365370 25 C 4.971444 7.900695 9.000718 4.471112 6.314601 26 C 5.202111 2.364523 3.614915 2.348164 2.873055 27 C 6.351927 3.614241 2.343116 2.637949 3.661369 28 C 7.501926 4.067412 1.343168 4.019171 4.604799 29 C 7.737247 3.611890 2.346640 4.928514 4.934588 30 C 6.828655 2.344278 3.602020 4.779490 4.376222 31 C 5.526350 1.356436 4.054412 3.668096 3.342667 32 H 8.276007 6.190870 6.186450 4.913000 3.114369 33 H 6.216899 2.662091 5.862010 4.670058 2.126248 34 H 4.149056 4.755138 5.716312 0.971883 3.437978 35 H 2.842792 2.357293 6.088781 3.348066 4.014406 36 H 2.443358 7.127754 10.550518 6.053854 6.848270 37 H 4.411787 8.640073 11.384305 6.627813 7.495466 38 H 6.754907 10.700268 12.727220 8.017074 9.046913 39 H 7.106428 9.650864 9.805293 5.772661 7.688251 40 H 4.913505 7.290473 7.981943 3.597287 5.785988 41 H 6.502937 4.497981 2.584348 2.245051 3.925729 42 H 8.761194 4.498501 2.586098 5.967964 5.894423 43 H 7.263183 2.557092 4.498704 5.743642 5.029658 44 H 3.697336 2.322255 6.405757 3.345379 2.051824 45 H 3.621582 3.890921 6.706734 2.572182 2.056184 46 H 4.225597 4.805107 5.412151 2.562959 5.210232 47 H 3.539962 4.577399 6.403268 3.901178 5.932553 48 H 4.648185 3.725873 4.679938 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683930 0.000000 9 N 9.798320 12.007574 7.607377 0.000000 10 C 1.318799 1.356072 6.144570 10.852367 0.000000 11 C 2.201777 1.317803 5.759581 11.722011 2.082169 12 C 2.438614 3.586648 3.289163 9.914078 3.466210 13 C 3.203335 4.417500 2.956317 9.966137 4.225884 14 C 4.645501 5.818999 2.463982 10.009667 5.716436 15 C 5.694642 6.888345 3.133763 10.287138 6.728796 16 C 4.966572 6.461950 1.301183 8.865995 6.184535 17 C 6.451716 8.094570 2.300774 7.744593 7.706015 18 C 5.729347 7.612621 1.376286 6.844230 7.034483 19 C 8.872469 11.090154 6.465633 1.159209 9.981123 20 C 6.207577 8.282571 2.455604 5.378172 7.503037 21 C 7.206952 9.241041 3.728767 4.819448 8.460232 22 C 7.951096 10.066781 4.867133 3.501041 9.159522 23 C 7.819160 10.030231 5.070983 2.586522 8.998834 24 C 6.908241 9.155429 4.228859 3.502372 8.104419 25 C 6.045014 8.245741 2.849542 4.821492 7.312909 26 C 3.636296 4.166636 4.412746 11.318209 4.269660 27 C 4.016366 4.537251 5.171997 11.535210 4.479367 28 C 4.982622 4.959593 6.514447 12.860461 5.139763 29 C 5.572271 5.073719 7.181168 13.918536 5.593756 30 C 5.301301 4.734998 6.659629 13.747446 5.421000 31 C 4.384376 4.269153 5.337218 12.509194 4.779831 32 H 2.094159 2.144465 6.873709 10.875391 1.077325 33 H 3.224622 2.146378 6.090460 12.474106 3.139906 34 H 3.481421 5.398658 1.973875 8.148983 4.725542 35 H 5.067356 5.871762 3.315075 10.915543 6.010545 36 H 7.338357 8.952436 3.340273 7.704740 8.571420 37 H 7.595629 9.492492 4.074242 5.620214 8.829081 38 H 8.816031 10.882623 5.825167 3.481568 9.991985 39 H 7.093630 9.352170 4.862516 3.484593 8.223940 40 H 5.512457 7.697235 2.492321 5.633413 6.773905 41 H 3.963581 4.904634 4.925255 10.761281 4.542998 42 H 6.484242 5.760032 8.249718 14.926881 6.360773 43 H 6.056477 5.208383 7.413724 14.635981 6.081396 44 H 3.281916 3.901854 3.765068 10.638772 4.106363 45 H 2.611315 4.194430 2.693075 8.934698 3.809276 46 H 5.622732 7.068583 2.925852 9.532260 6.708462 47 H 6.654611 7.842659 3.442600 10.482907 7.720384 48 H 5.887531 6.796175 4.133679 11.228768 6.766903 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435268 1.547757 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864846 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891822 2.504387 1.499503 2.477732 17 C 7.056060 4.643772 4.773407 3.903997 4.683933 18 C 6.702845 4.263106 4.240457 3.656939 4.326861 19 C 10.731077 8.839271 8.886169 8.882832 9.191983 20 C 7.543364 5.242806 5.252540 4.913268 5.438700 21 C 8.524912 6.305167 6.508588 6.130839 6.726981 22 C 9.479854 7.377951 7.568584 7.321305 7.830592 23 C 9.563650 7.550724 7.589119 7.509251 7.869130 24 C 8.702415 6.692909 6.547895 6.559348 6.807065 25 C 7.656845 5.492749 5.293697 5.201157 5.506851 26 C 3.283870 2.527461 1.516873 2.516005 3.004835 27 C 4.009384 3.634205 2.525313 3.555684 3.569902 28 C 4.590972 4.769945 3.793247 4.696684 4.574080 29 C 4.608518 5.105630 4.333819 5.071960 5.082036 30 C 3.983014 4.384616 3.832076 4.405815 4.702780 31 C 3.268683 3.082938 2.547131 3.132970 3.707941 32 H 3.122121 4.452054 5.122277 6.637689 7.567127 33 H 1.077275 2.825299 3.694102 4.707786 5.892551 34 H 4.689467 2.631033 1.919766 2.487344 3.018403 35 H 4.638910 2.755006 2.157771 1.089770 2.154319 36 H 7.922125 5.584525 5.823337 4.937119 5.689484 37 H 8.696125 6.479529 6.811958 6.305571 7.012096 38 H 10.303438 8.248528 8.534354 8.253704 8.807575 39 H 9.009587 7.140759 6.878896 7.027156 7.141905 40 H 7.118677 4.990366 4.561723 4.567502 4.733136 41 H 4.512806 3.891165 2.721138 3.781801 3.657692 42 H 5.431887 6.152614 5.413148 6.115408 6.038545 43 H 4.442782 5.043026 4.676267 5.094057 5.453808 44 H 2.643449 1.086489 2.182342 2.664880 4.135214 45 H 3.274621 1.087427 2.157135 2.844461 4.210688 46 H 6.176934 4.172755 2.770279 2.157229 1.088271 47 H 6.753319 4.687073 3.498906 2.164192 1.088442 48 H 5.815911 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218965 0.000000 21 C 4.713881 3.016262 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709946 1.398043 26 C 3.835227 6.192209 5.724859 10.265295 6.738288 27 C 4.829365 7.190216 6.534553 10.544237 7.369006 28 C 6.072515 8.468576 7.878826 11.887804 8.745120 29 C 6.522277 8.910687 8.509511 12.907536 9.521506 30 C 5.827670 8.132345 7.910470 12.688683 9.048794 31 C 4.498516 6.779377 6.559882 11.431718 7.715890 32 H 7.053448 8.487958 7.718839 10.087089 8.021664 33 H 5.477089 7.190423 7.022101 11.446086 8.014695 34 H 2.480553 4.225127 3.214564 7.094111 3.811800 35 H 2.117326 4.258730 4.326277 9.775143 5.691029 36 H 3.479096 1.076086 2.206898 6.598304 2.933661 37 H 4.824647 2.720400 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755261 4.030532 2.676094 4.581443 2.143879 41 H 4.850331 7.106895 6.274652 9.812486 6.928068 42 H 7.579576 9.970454 9.581592 13.930236 10.590086 43 H 6.472316 8.680229 8.600137 13.560174 9.809266 44 H 3.046095 4.663372 4.600705 9.539882 5.745590 45 H 2.628591 3.926689 3.452489 7.857363 4.313092 46 H 2.745297 4.784957 4.142619 8.473639 5.016080 47 H 2.699470 4.527504 4.395837 9.379291 5.559936 48 H 3.427649 5.714211 5.375821 10.151218 6.475870 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015844 9.055606 9.005369 7.893674 6.682479 27 C 8.709664 9.623460 9.377896 8.150412 7.057272 28 C 10.086583 11.005080 10.741873 9.496087 8.423458 29 C 10.820825 11.836213 11.701164 10.515100 9.365089 30 C 10.277859 11.387056 11.412430 10.324417 9.092492 31 C 8.921403 10.049845 10.130353 9.091846 7.832069 32 H 8.938170 9.501713 9.225489 8.337868 7.698403 33 H 8.978825 10.029869 10.219447 9.387368 8.259575 34 H 5.154810 6.032449 5.850376 4.711591 3.528583 35 H 6.801294 8.063394 8.378330 7.512410 6.140477 36 H 2.911336 4.235937 5.266800 5.286882 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291231 9.093197 8.715205 7.431281 6.435703 42 H 11.895538 12.902310 12.741577 11.536101 10.405663 43 H 10.987080 12.146547 12.256946 11.219048 9.957251 44 H 6.704981 7.876240 8.210008 7.452274 6.204396 45 H 5.303690 6.351519 6.569687 5.802650 4.636698 46 H 6.366137 7.340993 7.213217 6.059937 4.840251 47 H 6.751266 7.895291 8.042152 7.079268 5.778822 48 H 7.782375 8.869604 8.853238 7.735945 6.466350 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153474 5.153214 5.736201 6.288556 6.283235 33 H 3.376278 4.281251 4.708344 4.423176 3.540958 34 H 3.182159 3.591083 4.972839 5.854705 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235184 8.258843 9.530393 9.937293 9.110485 37 H 8.322795 9.153698 10.512782 11.132012 10.466629 38 H 10.034794 10.649497 12.031958 12.830884 12.333510 39 H 8.112783 8.187425 9.485095 10.598476 10.547761 40 H 5.856700 6.111253 7.459360 8.456298 8.279981 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444130 4.433399 5.669312 6.125038 5.452243 46 H 3.359962 3.613393 4.718592 5.486201 5.324566 47 H 3.996696 4.612988 5.524563 5.913846 5.448515 48 H 2.664250 3.040058 3.796819 4.215802 3.950589 31 32 33 34 35 31 C 0.000000 32 H 5.739131 0.000000 33 H 2.919852 4.151888 0.000000 34 H 4.416840 5.368466 5.232436 0.000000 35 H 2.801576 7.009681 4.402313 3.495442 0.000000 36 H 7.760883 9.334000 8.027173 5.261111 5.198820 37 H 9.092251 9.379628 9.047713 5.700520 6.826214 38 H 10.981859 10.317014 10.832691 7.061387 8.935764 39 H 9.387631 8.350401 9.762059 4.972615 8.039952 40 H 7.076302 7.173689 7.733634 2.705558 5.586093 41 H 3.358089 5.071103 4.978681 3.152776 4.414233 42 H 3.376667 6.974559 5.196682 6.903844 5.945104 43 H 2.129151 6.963838 3.774077 6.532880 4.527396 44 H 2.968445 5.152022 2.547903 3.531924 2.452930 45 H 4.131424 4.675703 3.710331 2.390054 3.254266 46 H 4.352828 7.437191 6.381868 2.560866 3.053911 47 H 4.501102 8.582589 6.690352 3.847693 2.510264 48 H 3.199829 7.603729 5.766127 3.659114 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267776 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301476 4.942898 4.290057 0.000000 40 H 4.765343 4.284916 4.942019 2.467084 0.000000 41 H 8.180146 8.846376 10.142994 7.364173 5.437873 42 H 10.992452 12.210132 13.901725 11.580865 9.477856 43 H 9.605452 11.091001 13.059182 11.496307 9.191036 44 H 5.524106 6.711371 8.681652 7.992994 5.787220 45 H 4.824100 5.490492 7.199783 6.328369 4.282752 46 H 5.802473 6.807028 8.362296 6.283935 3.965643 47 H 5.430512 6.941628 8.820992 7.491764 5.123374 48 H 6.718692 8.074664 9.859162 7.989184 5.622567 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652461 6.241536 4.711631 0.000000 45 H 4.477018 7.181933 6.118733 1.767684 0.000000 46 H 3.374899 6.438152 6.187994 4.650567 4.327999 47 H 4.723719 6.817603 6.074919 4.769182 4.904315 48 H 3.318261 5.105221 4.706138 4.427606 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3192524067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2794097025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000018 -0.000029 0.000032 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2404 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1365 31. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000004091 0.000001350 2 9 0.000002170 0.000003214 0.000001519 3 9 -0.000001594 -0.000001044 -0.000000518 4 8 -0.000000417 -0.000000902 -0.000000357 5 7 0.000002891 -0.000000900 0.000001050 6 7 0.000003389 -0.000002780 -0.000000619 7 7 0.000005115 -0.000002125 0.000000571 8 7 -0.000000978 0.000000827 -0.000000035 9 7 -0.000003067 -0.000005924 -0.000002522 10 6 0.000004323 -0.000002823 0.000000076 11 6 0.000004824 -0.000000917 0.000000034 12 6 0.000002377 0.000000734 0.000000711 13 6 0.000000036 0.000000647 0.000000514 14 6 -0.000000488 0.000002526 0.000000527 15 6 -0.000002822 0.000002457 0.000000209 16 6 -0.000000991 0.000002027 0.000000632 17 6 -0.000000490 0.000002473 0.000000704 18 6 -0.000000965 0.000001013 0.000000100 19 6 -0.000002849 -0.000004637 -0.000002068 20 6 -0.000001498 -0.000000481 -0.000000401 21 6 -0.000001012 -0.000000506 -0.000000217 22 6 -0.000001645 -0.000001775 -0.000000855 23 6 -0.000002109 -0.000003406 -0.000001433 24 6 -0.000002820 -0.000003241 -0.000001849 25 6 -0.000002031 -0.000002064 -0.000001159 26 6 0.000000478 0.000000783 0.000000335 27 6 -0.000000565 -0.000000339 -0.000000079 28 6 -0.000000332 0.000000008 -0.000000540 29 6 0.000000446 0.000001233 0.000000601 30 6 0.000001253 0.000002441 0.000001157 31 6 0.000001179 0.000002296 0.000000671 32 1 0.000004662 -0.000004681 -0.000000487 33 1 0.000004961 0.000000958 0.000001281 34 1 -0.000000951 -0.000000780 -0.000000545 35 1 0.000000025 0.000003418 0.000001088 36 1 -0.000000200 0.000002903 0.000000914 37 1 -0.000000251 0.000000557 0.000000108 38 1 -0.000001104 -0.000001886 -0.000000779 39 1 -0.000003341 -0.000004423 -0.000002105 40 1 -0.000002623 -0.000001954 -0.000001120 41 1 -0.000001353 -0.000001226 -0.000000582 42 1 0.000000465 0.000001400 0.000000514 43 1 0.000002104 0.000003420 0.000001537 44 1 0.000002911 0.000001640 0.000001177 45 1 0.000002093 -0.000000123 0.000000382 46 1 -0.000003317 0.000001407 -0.000000241 47 1 -0.000003260 0.000003777 0.000000508 48 1 -0.000002634 0.000002686 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005924 RMS 0.000002048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000084 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= 2.91D-11 DEPred=-3.66D-11 R=-7.95D-01 Trust test=-7.95D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00194 0.00213 0.00301 0.00346 0.00639 Eigenvalues --- 0.00864 0.01146 0.01401 0.01688 0.01787 Eigenvalues --- 0.01852 0.01878 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02242 Eigenvalues --- 0.02252 0.02259 0.02269 0.02280 0.02287 Eigenvalues --- 0.02300 0.02311 0.02321 0.02331 0.02502 Eigenvalues --- 0.02562 0.02644 0.02813 0.03807 0.04565 Eigenvalues --- 0.04970 0.05022 0.05414 0.05447 0.05600 Eigenvalues --- 0.05707 0.05952 0.05982 0.06521 0.06845 Eigenvalues --- 0.07611 0.07961 0.08299 0.09625 0.12850 Eigenvalues --- 0.15379 0.15587 0.15854 0.15903 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16037 0.16085 0.16160 0.16710 0.17496 Eigenvalues --- 0.19088 0.19381 0.21075 0.22049 0.22208 Eigenvalues --- 0.22853 0.22882 0.23174 0.23878 0.24137 Eigenvalues --- 0.24539 0.24589 0.24738 0.24985 0.25012 Eigenvalues --- 0.25082 0.25625 0.25772 0.25920 0.27065 Eigenvalues --- 0.29500 0.29968 0.30792 0.31247 0.32673 Eigenvalues --- 0.33430 0.34237 0.34618 0.34956 0.35039 Eigenvalues --- 0.35091 0.35179 0.35344 0.35858 0.35951 Eigenvalues --- 0.35958 0.36001 0.36030 0.36054 0.36162 Eigenvalues --- 0.36436 0.36473 0.36547 0.36836 0.38422 Eigenvalues --- 0.39304 0.40583 0.41283 0.42305 0.42917 Eigenvalues --- 0.43270 0.43966 0.46127 0.46241 0.46887 Eigenvalues --- 0.47216 0.47450 0.47713 0.48128 0.48488 Eigenvalues --- 0.48836 0.49479 0.50167 0.51928 0.52731 Eigenvalues --- 0.53388 0.53837 0.54732 0.55844 0.60353 Eigenvalues --- 0.63710 0.67608 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.06757673D-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: 0.48119 0.51881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.410732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100682 6.703112 2 9 0 -1.707136 11.025984 3.033202 3 9 0 2.316902 9.183277 -0.078971 4 8 0 1.179266 8.317532 4.484313 5 7 0 1.080578 11.284214 4.983508 6 7 0 2.361972 11.070288 5.345114 7 7 0 2.167758 13.017911 4.215785 8 7 0 -0.478477 7.325598 6.511441 9 7 0 3.572288 4.011942 12.032594 10 6 0 2.969815 12.137002 4.863577 11 6 0 0.986148 12.441975 4.309062 12 6 0 0.046446 10.312763 5.238650 13 6 0 0.063908 9.133629 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256769 7.085937 3.485355 16 6 0 -1.425138 7.892690 5.822010 17 6 0 -2.169915 7.374452 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818158 4.523547 11.316135 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204460 6.282042 10.080698 22 6 0 0.690293 5.670406 10.936741 23 6 0 1.888761 5.153197 10.434667 24 6 0 2.176272 5.255934 9.071137 25 6 0 1.271770 5.867283 8.223119 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991249 28 6 0 1.313089 9.636222 0.689990 29 6 0 0.414739 10.538071 0.151305 30 6 0 -0.614914 11.000273 0.959068 31 6 0 -0.705584 10.541011 2.257563 32 1 0 4.028932 12.287432 4.991129 33 1 0 0.050760 12.814647 3.926065 34 1 0 1.005182 7.864186 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727087 7.230725 8.979674 37 1 0 -1.118489 6.693100 10.485073 38 1 0 0.472180 5.595928 11.992046 39 1 0 3.102215 4.855712 8.684541 40 1 0 1.487712 5.941812 7.167876 41 1 0 1.940024 8.476307 2.378063 42 1 0 0.523892 10.870672 -0.869990 43 1 0 -1.342558 11.711143 0.596738 44 1 0 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6.238650 9.477071 4.996610 5.948156 18 C 2.538659 6.272747 8.765817 4.104601 5.463184 19 C 8.172584 11.461543 12.321233 7.984616 9.424860 20 C 3.975885 7.546075 9.495914 4.779377 6.238428 21 C 4.689342 8.627295 10.862472 6.113710 7.256335 22 C 6.060636 9.843566 11.676130 6.991438 8.191956 23 C 6.749772 10.109490 11.267716 6.776660 8.243644 24 C 6.283676 9.210374 9.958327 5.604138 7.365420 25 C 4.971442 7.900716 9.000711 4.471124 6.314647 26 C 5.202103 2.364524 3.614915 2.348165 2.873060 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604805 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828649 2.344278 3.602020 4.779490 4.376234 31 C 5.526342 1.356437 4.054412 3.668097 3.342678 32 H 8.275964 6.190897 6.186496 4.912999 3.114369 33 H 6.216887 2.662088 5.861959 4.670033 2.126249 34 H 4.149046 4.755139 5.716309 0.971883 3.437979 35 H 2.842794 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127750 10.550513 6.053844 6.848243 37 H 4.411789 8.640067 11.384283 6.627788 7.495428 38 H 6.754909 10.700272 12.727196 8.017055 9.046898 39 H 7.106426 9.650894 9.805288 5.772682 7.688323 40 H 4.913501 7.290500 7.981945 3.597318 5.786059 41 H 6.502933 4.497981 2.584349 2.245050 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263177 2.557091 4.498704 5.743642 5.029673 44 H 3.697310 2.322255 6.405755 3.345379 2.051825 45 H 3.621541 3.890921 6.706737 2.572182 2.056183 46 H 4.225614 4.805106 5.412151 2.562961 5.210230 47 H 3.539994 4.577396 6.403266 3.901180 5.932553 48 H 4.648205 3.725873 4.679934 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683938 0.000000 9 N 9.798342 12.007610 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852391 0.000000 11 C 2.201777 1.317803 5.759593 11.722053 2.082169 12 C 2.438614 3.586648 3.289179 9.914111 3.466210 13 C 3.203345 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694650 6.888340 3.133747 10.287106 6.728801 16 C 4.966564 6.461946 1.301183 8.865993 6.184528 17 C 6.451677 8.094550 2.300774 7.744592 7.705980 18 C 5.729330 7.612619 1.376286 6.844229 7.034469 19 C 8.872487 11.090186 6.465631 1.159209 9.981143 20 C 6.207571 8.282579 2.455603 5.378172 7.503033 21 C 7.206915 9.241025 3.728765 4.819448 8.460197 22 C 7.951070 10.066776 4.867131 3.501042 9.159498 23 C 7.819171 10.030257 5.070981 2.586522 8.998847 24 C 6.908288 9.155480 4.228859 3.502371 8.104466 25 C 6.045056 8.245787 2.849542 4.821491 7.312951 26 C 3.636321 4.166633 4.412748 11.318212 4.269679 27 C 4.016396 4.537241 5.171994 11.535201 4.479388 28 C 4.982658 4.959588 6.514444 12.860450 5.139793 29 C 5.572309 5.073725 7.181166 13.918532 5.593791 30 C 5.301334 4.735011 6.659631 13.747451 5.421035 31 C 4.384404 4.269164 5.337221 12.509203 4.779859 32 H 2.094159 2.144465 6.873709 10.875407 1.077325 33 H 3.224622 2.146377 6.090477 12.474157 3.139906 34 H 3.481426 5.398651 1.973874 8.148982 4.725541 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338310 8.952411 3.340273 7.704739 8.571377 37 H 7.595561 9.492450 4.074239 5.620215 8.829015 38 H 8.815988 10.882604 5.825165 3.481569 9.991942 39 H 7.093708 9.352245 4.862516 3.484591 8.224019 40 H 5.512537 7.697304 2.492322 5.633413 6.773980 41 H 3.963605 4.904616 4.925250 10.761265 4.543010 42 H 6.484281 5.760038 8.249716 14.926874 6.360811 43 H 6.056510 5.208403 7.413727 14.635990 6.081433 44 H 3.281914 3.901857 3.765090 10.638813 4.106363 45 H 2.611306 4.194431 2.693092 8.934739 3.809271 46 H 5.622739 7.068573 2.925830 9.532217 6.708464 47 H 6.654617 7.842655 3.442582 10.482867 7.720388 48 H 5.887546 6.796172 4.133665 11.228734 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056050 4.643757 4.773399 3.903998 4.683940 18 C 6.702850 4.263110 4.240455 3.656938 4.326853 19 C 10.731116 8.839302 8.886175 8.882826 9.191953 20 C 7.543381 5.242821 5.252543 4.913265 5.438683 21 C 8.524911 6.305164 6.508580 6.130836 6.726972 22 C 9.479863 7.377958 7.568579 7.321301 7.830576 23 C 9.563683 7.550751 7.589124 7.509246 7.869103 24 C 8.702467 6.692955 6.547910 6.559343 6.807029 25 C 7.656892 5.492793 5.293713 5.201153 5.506817 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009360 3.634206 2.525313 3.555684 3.569901 28 C 4.590949 4.769947 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637694 7.567136 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018394 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922112 5.584506 5.823328 4.937120 5.689494 37 H 8.696101 6.479505 6.811941 6.305567 7.012096 38 H 10.303435 8.248524 8.534344 8.253700 8.807564 39 H 9.009659 7.140820 6.878920 7.027152 7.141862 40 H 7.118743 4.990429 4.561753 4.567498 4.733092 41 H 4.512777 3.891165 2.721138 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038543 43 H 4.442784 5.043029 4.676267 5.094056 5.453806 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770279 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072513 8.468571 7.878821 11.887794 8.745114 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132342 7.910470 12.688688 9.048796 31 C 4.498515 6.779373 6.559883 11.431726 7.715894 32 H 7.053439 8.487915 7.718818 10.087100 8.021651 33 H 5.477092 7.190427 7.022117 11.446133 8.014722 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579575 9.970451 9.581589 13.930230 10.590082 43 H 6.472315 8.680227 8.600139 13.560184 9.809270 44 H 3.046099 4.663366 4.600718 9.539921 5.745614 45 H 2.628583 3.926664 3.452490 7.857401 4.313111 46 H 2.745295 4.784961 4.142605 8.473598 5.016055 47 H 2.699471 4.527518 4.395829 9.379254 5.559917 48 H 3.427649 5.714218 5.375814 10.151186 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055600 9.005370 7.893684 6.682489 27 C 8.709649 9.623446 9.377889 8.150412 7.057274 28 C 10.086569 11.005066 10.741864 9.496085 8.423458 29 C 10.820815 11.836204 11.701160 10.515103 9.365092 30 C 10.277855 11.387053 11.412434 10.324428 9.092502 31 C 8.921400 10.049845 10.130360 9.091860 7.832083 32 H 8.938122 9.501675 9.225494 8.337912 7.698442 33 H 8.978840 10.029892 10.219489 9.387422 8.259624 34 H 5.154796 6.032437 5.850375 4.711601 3.528595 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093177 8.715191 7.431276 6.435701 42 H 11.895528 12.902300 12.741572 11.536102 10.405664 43 H 10.987078 12.146548 12.256954 11.219061 9.957263 44 H 6.704990 7.876257 8.210043 7.452323 6.204443 45 H 5.303685 6.351527 6.569721 5.802706 4.636753 46 H 6.366120 7.340968 7.213179 6.059889 4.840206 47 H 6.751260 7.895276 8.042120 7.079222 5.778778 48 H 7.782365 8.869588 8.853210 7.735909 6.466317 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736246 6.288605 6.283280 33 H 3.376243 4.281207 4.708295 4.423132 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937289 9.110482 37 H 8.322779 9.153677 10.512763 11.131997 10.466617 38 H 10.034783 10.649479 12.031940 12.830871 12.333504 39 H 8.112800 8.187432 9.485099 10.598484 10.547777 40 H 5.856720 6.111265 7.459368 8.456308 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359962 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913843 5.448512 48 H 2.664250 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739165 0.000000 33 H 2.919824 4.151888 0.000000 34 H 4.416840 5.368466 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760879 9.333947 8.027178 5.261100 5.198823 37 H 9.092239 9.379547 9.047710 5.700497 6.826215 38 H 10.981855 10.316954 10.832707 7.061371 8.935766 39 H 9.387652 8.350482 9.762127 4.972635 8.039953 40 H 7.076323 7.173766 7.733694 2.705592 5.586093 41 H 3.358089 5.071127 4.978636 3.152772 4.414233 42 H 3.376667 6.974614 5.196637 6.903842 5.945103 43 H 2.129151 6.963885 3.774053 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390063 3.254262 46 H 4.352827 7.437197 6.381848 2.560855 3.053911 47 H 4.501099 8.582596 6.690341 3.847684 2.510264 48 H 3.199828 7.603746 5.766105 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846351 10.142969 7.364174 5.437882 42 H 10.992450 12.210117 13.901711 11.580870 9.477864 43 H 9.605451 11.090993 13.059180 11.496326 9.191053 44 H 5.524096 6.711361 8.681661 7.993055 5.787280 45 H 4.824071 5.490462 7.199779 6.328443 4.282829 46 H 5.802478 6.807021 8.362277 6.283879 3.965585 47 H 5.430529 6.941639 8.820985 7.491705 5.123314 48 H 6.718702 8.074663 9.859149 7.989140 5.622525 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241534 4.711630 0.000000 45 H 4.477020 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074915 4.769185 4.904310 48 H 3.318259 5.105218 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191144952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792717883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000030 0.000003845 0.000001226 2 9 0.000002220 0.000003257 0.000001492 3 9 -0.000001446 -0.000001093 -0.000000626 4 8 -0.000000647 -0.000000851 -0.000000394 5 7 0.000003316 -0.000000790 0.000000468 6 7 0.000003279 -0.000002602 -0.000000173 7 7 0.000005169 -0.000002016 0.000000533 8 7 -0.000001052 0.000000793 0.000000037 9 7 -0.000003023 -0.000005923 -0.000002417 10 6 0.000004394 -0.000003255 -0.000000216 11 6 0.000004627 -0.000000531 0.000000663 12 6 0.000002251 0.000000439 0.000000590 13 6 0.000000248 0.000000621 0.000000272 14 6 -0.000000678 0.000002360 0.000000577 15 6 -0.000002679 0.000002557 0.000000280 16 6 -0.000000727 0.000002165 0.000000534 17 6 -0.000000442 0.000002534 0.000000708 18 6 -0.000000959 0.000000939 0.000000113 19 6 -0.000003086 -0.000004498 -0.000002396 20 6 -0.000001431 -0.000000507 -0.000000432 21 6 -0.000000992 -0.000000538 -0.000000325 22 6 -0.000001257 -0.000001979 -0.000000951 23 6 -0.000002157 -0.000003385 -0.000001401 24 6 -0.000002747 -0.000003316 -0.000001407 25 6 -0.000002214 -0.000001950 -0.000001067 26 6 0.000000375 0.000000858 0.000000328 27 6 -0.000000587 -0.000000244 -0.000000179 28 6 -0.000000480 -0.000000029 -0.000000137 29 6 0.000000410 0.000001286 0.000000506 30 6 0.000001323 0.000002414 0.000001048 31 6 0.000001254 0.000002202 0.000000926 32 1 0.000004648 -0.000004637 -0.000000527 33 1 0.000004900 0.000000789 0.000001262 34 1 -0.000000908 -0.000000812 -0.000000458 35 1 0.000000031 0.000003453 0.000001107 36 1 -0.000000213 0.000002987 0.000000912 37 1 -0.000000309 0.000000548 0.000000105 38 1 -0.000001113 -0.000001887 -0.000000855 39 1 -0.000003421 -0.000004360 -0.000002096 40 1 -0.000002622 -0.000001910 -0.000001162 41 1 -0.000001332 -0.000001256 -0.000000660 42 1 0.000000435 0.000001413 0.000000527 43 1 0.000002114 0.000003429 0.000001525 44 1 0.000002835 0.000001673 0.000001116 45 1 0.000002107 -0.000000045 0.000000443 46 1 -0.000003361 0.000001395 -0.000000240 47 1 -0.000003332 0.000003709 0.000000500 48 1 -0.000002688 0.000002747 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000045 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= -3.27D-11 DEPred=-3.41D-11 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00106 0.00221 0.00311 0.00347 0.00651 Eigenvalues --- 0.00867 0.01149 0.01403 0.01690 0.01785 Eigenvalues --- 0.01854 0.01885 0.01933 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02242 Eigenvalues --- 0.02252 0.02260 0.02269 0.02280 0.02286 Eigenvalues --- 0.02299 0.02311 0.02321 0.02335 0.02537 Eigenvalues --- 0.02559 0.02669 0.02816 0.03808 0.04569 Eigenvalues --- 0.04982 0.05049 0.05441 0.05455 0.05607 Eigenvalues --- 0.05707 0.05953 0.06218 0.06518 0.06926 Eigenvalues --- 0.07641 0.08082 0.08314 0.09647 0.12867 Eigenvalues --- 0.15490 0.15621 0.15863 0.15903 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16040 0.16123 0.16163 0.16696 0.17517 Eigenvalues --- 0.19126 0.19374 0.21296 0.22050 0.22207 Eigenvalues --- 0.22843 0.22938 0.23258 0.23883 0.24144 Eigenvalues --- 0.24547 0.24604 0.24917 0.24998 0.25020 Eigenvalues --- 0.25089 0.25660 0.25769 0.26078 0.27058 Eigenvalues --- 0.29516 0.30030 0.30801 0.31412 0.32701 Eigenvalues --- 0.33394 0.34182 0.34664 0.34958 0.35043 Eigenvalues --- 0.35099 0.35204 0.35344 0.35861 0.35950 Eigenvalues --- 0.35951 0.36002 0.36032 0.36056 0.36169 Eigenvalues --- 0.36445 0.36474 0.36562 0.36839 0.38388 Eigenvalues --- 0.39291 0.40697 0.41331 0.42313 0.42932 Eigenvalues --- 0.43317 0.44050 0.46136 0.46236 0.46911 Eigenvalues --- 0.47227 0.47465 0.47747 0.48141 0.48620 Eigenvalues --- 0.48840 0.49558 0.50213 0.51918 0.52887 Eigenvalues --- 0.53421 0.53903 0.54771 0.55866 0.60354 Eigenvalues --- 0.63852 0.67582 1.28755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.43479358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59486 0.40514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 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0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 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 0.000016 0.000004 NO Predicted change in Energy=-1.243046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100666 6.703106 2 9 0 -1.707130 11.025991 3.033211 3 9 0 2.316892 9.183275 -0.078977 4 8 0 1.179264 8.317523 4.484306 5 7 0 1.080588 11.284206 4.983506 6 7 0 2.361984 11.070273 5.345099 7 7 0 2.167767 13.017905 4.215786 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572292 4.011966 12.032605 10 6 0 2.969826 12.136988 4.863564 11 6 0 0.986155 12.441972 4.309069 12 6 0 0.046454 10.312758 5.238651 13 6 0 0.063908 9.133625 4.236208 14 6 0 -1.255968 8.316076 4.393502 15 6 0 -1.256779 7.085941 3.485352 16 6 0 -1.425140 7.892688 5.822009 17 6 0 -2.169922 7.374437 8.070349 18 6 0 -0.876125 7.028278 7.795045 19 6 0 2.818161 4.523565 11.316144 20 6 0 0.069863 6.386679 8.713199 21 6 0 -0.204473 6.282025 10.080695 22 6 0 0.690282 5.670394 10.936740 23 6 0 1.888763 5.153209 10.434673 24 6 0 2.176284 5.255964 9.071147 25 6 0 1.271781 5.867307 8.223126 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219461 9.178802 1.991245 28 6 0 1.313083 9.636222 0.689987 29 6 0 0.414736 10.538077 0.151306 30 6 0 -0.614913 11.000281 0.959074 31 6 0 -0.705582 10.541016 2.257568 32 1 0 4.028946 12.287412 4.991107 33 1 0 0.050765 12.814650 3.926085 34 1 0 1.005181 7.864178 5.326168 35 1 0 -2.084650 8.969952 4.122709 36 1 0 -2.727096 7.230704 8.979666 37 1 0 -1.118512 6.693064 10.485065 38 1 0 0.472160 5.595902 11.992043 39 1 0 3.102237 4.855759 8.684555 40 1 0 1.487731 5.941849 7.167886 41 1 0 1.940016 8.476300 2.378055 42 1 0 0.523887 10.870680 -0.869987 43 1 0 -1.342555 11.711156 0.596748 44 1 0 -0.908155 10.830482 5.204912 45 1 0 0.196308 9.918716 6.241035 46 1 0 -0.403650 6.452332 3.719966 47 1 0 -2.170102 6.510811 3.625970 48 1 0 -1.192603 7.383754 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380480 3.411993 5.618817 3.010008 0.000000 6 N 6.194174 4.680222 5.743117 3.117278 1.348515 7 N 7.487604 4.514535 5.759481 4.810700 2.185650 8 N 2.551247 5.224994 7.395854 2.800231 4.520600 9 N 9.329093 12.572110 13.229093 9.013391 10.429950 10 C 7.358611 5.143775 5.794778 4.235359 2.076258 11 C 6.300221 3.299485 5.625382 4.132684 1.343207 12 C 3.965961 2.906497 5.891332 2.415213 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753527 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105636 2.958522 4.299320 17 C 1.712331 6.238652 9.477073 4.996614 5.948168 18 C 2.538659 6.272746 8.765820 4.104603 5.463186 19 C 8.172584 11.461535 12.321240 7.984617 9.424846 20 C 3.975885 7.546071 9.495917 4.779378 6.238424 21 C 4.689341 8.627296 10.862480 6.113718 7.256344 22 C 6.060636 9.843565 11.676139 6.991444 8.191960 23 C 6.749772 10.109483 11.267722 6.776661 8.243633 24 C 6.283677 9.210364 9.958329 5.604132 7.365396 25 C 4.971443 7.900706 9.000712 4.471117 6.314625 26 C 5.202107 2.364524 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661371 28 C 7.501924 4.067412 1.343168 4.019171 4.604803 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376230 31 C 5.526346 1.356437 4.054412 3.668096 3.342675 32 H 8.275983 6.190889 6.186481 4.912999 3.114369 33 H 6.216896 2.662089 5.861974 4.670040 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127753 10.550515 6.053848 6.848257 37 H 4.411788 8.640073 11.384294 6.627801 7.495451 38 H 6.754907 10.700273 12.727207 8.017064 9.046909 39 H 7.106428 9.650879 9.805287 5.772670 7.688287 40 H 4.913504 7.290486 7.981941 3.597302 5.786023 41 H 6.502935 4.497981 2.584349 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894430 43 H 7.263180 2.557092 4.498704 5.743642 5.029668 44 H 3.697323 2.322255 6.405756 3.345379 2.051825 45 H 3.621559 3.890922 6.706736 2.572182 2.056184 46 H 4.225607 4.805106 5.412150 2.562961 5.210230 47 H 3.539980 4.577396 6.403266 3.901179 5.932553 48 H 4.648197 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683934 0.000000 9 N 9.798331 12.007593 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852378 0.000000 11 C 2.201777 1.317803 5.759588 11.722035 2.082169 12 C 2.438614 3.586648 3.289172 9.914097 3.466210 13 C 3.203341 4.417495 2.956319 9.966141 4.225887 14 C 4.645504 5.818998 2.463981 10.009663 5.716438 15 C 5.694647 6.888341 3.133753 10.287118 6.728799 16 C 4.966568 6.461948 1.301183 8.865994 6.184531 17 C 6.451694 8.094561 2.300774 7.744592 7.705996 18 C 5.729337 7.612621 1.376286 6.844229 7.034475 19 C 8.872477 11.090172 6.465632 1.159209 9.981133 20 C 6.207573 8.282576 2.455603 5.378172 7.503035 21 C 7.206933 9.241037 3.728767 4.819448 8.460215 22 C 7.951083 10.066782 4.867132 3.501042 9.159510 23 C 7.819165 10.030246 5.070982 2.586522 8.998840 24 C 6.908264 9.155454 4.228859 3.502371 8.104441 25 C 6.045034 8.245763 2.849542 4.821491 7.312928 26 C 3.636313 4.166633 4.412747 11.318210 4.269672 27 C 4.016386 4.537243 5.171995 11.535204 4.479381 28 C 4.982646 4.959589 6.514445 12.860454 5.139783 29 C 5.572296 5.073722 7.181166 13.918533 5.593780 30 C 5.301323 4.735006 6.659630 13.747448 5.421024 31 C 4.384395 4.269160 5.337220 12.509199 4.779850 32 H 2.094159 2.144465 6.873708 10.875397 1.077325 33 H 3.224622 2.146377 6.090471 12.474137 3.139906 34 H 3.481424 5.398653 1.973875 8.148982 4.725541 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338331 8.952426 3.340273 7.704739 8.571397 37 H 7.595595 9.492476 4.074240 5.620214 8.829049 38 H 8.816010 10.882618 5.825166 3.481569 9.991965 39 H 7.093667 9.352206 4.862515 3.484592 8.223977 40 H 5.512495 7.697267 2.492321 5.633413 6.773940 41 H 3.963597 4.904621 4.925251 10.761270 4.543006 42 H 6.484268 5.760035 8.249716 14.926876 6.360799 43 H 6.056499 5.208396 7.413725 14.635986 6.081421 44 H 3.281915 3.901856 3.765082 10.638796 4.106363 45 H 2.611309 4.194431 2.693085 8.934722 3.809273 46 H 5.622736 7.068576 2.925838 9.532233 6.708462 47 H 6.654614 7.842656 3.442589 10.482883 7.720386 48 H 5.887541 6.796172 4.133671 11.228747 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547757 0.000000 14 C 4.696516 2.529292 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477732 17 C 7.056058 4.643766 4.773403 3.903998 4.683936 18 C 6.702850 4.263110 4.240456 3.656938 4.326856 19 C 10.731100 8.839289 8.886172 8.882828 9.191965 20 C 7.543376 5.242816 5.252542 4.913266 5.438689 21 C 8.524917 6.305169 6.508585 6.130838 6.726974 22 C 9.479864 7.377958 7.568582 7.321303 7.830581 23 C 9.563670 7.550740 7.589122 7.509248 7.869114 24 C 8.702442 6.692934 6.547902 6.559345 6.807044 25 C 7.656869 5.492772 5.293705 5.201154 5.506831 26 C 3.283858 2.527462 1.516873 2.516005 3.004834 27 C 4.009366 3.634205 2.525313 3.555683 3.569901 28 C 4.590955 4.769947 3.793247 4.696683 4.574078 29 C 4.608506 5.105632 4.333819 5.071958 5.082034 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268680 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825299 3.694089 4.707781 5.892540 34 H 4.689461 2.631037 1.919766 2.487342 3.018397 35 H 4.638911 2.755006 2.157771 1.089770 2.154319 36 H 7.922123 5.584517 5.823333 4.937120 5.689488 37 H 8.696120 6.479521 6.811951 6.305570 7.012094 38 H 10.303443 8.248530 8.534350 8.253702 8.807567 39 H 9.009623 7.140791 6.878908 7.027153 7.141880 40 H 7.118709 4.990398 4.561737 4.567499 4.733111 41 H 4.512785 3.891165 2.721138 3.781800 3.657691 42 H 5.431876 6.152616 5.413148 6.115407 6.038543 43 H 4.442783 5.043028 4.676267 5.094056 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135217 45 H 3.274625 1.087427 2.157135 2.844458 4.210685 46 H 6.176924 4.172754 2.770279 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815902 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427313 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190213 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887797 8.745116 29 C 6.522277 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688685 9.048795 31 C 4.498515 6.779376 6.559883 11.431722 7.715893 32 H 7.053443 8.487934 7.718827 10.087092 8.021655 33 H 5.477092 7.190431 7.022114 11.446115 8.014714 34 H 2.480551 4.225121 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326278 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755261 4.030530 2.676094 4.581442 2.143879 41 H 4.850329 7.106891 6.274647 9.812475 6.928061 42 H 7.579575 9.970453 9.581590 13.930232 10.590083 43 H 6.472315 8.680229 8.600138 13.560179 9.809269 44 H 3.046098 4.663371 4.600714 9.539905 5.745606 45 H 2.628587 3.926677 3.452491 7.857385 4.313104 46 H 2.745296 4.784958 4.142609 8.473613 5.016064 47 H 2.699470 4.527510 4.395831 9.379269 5.559924 48 H 3.427649 5.714215 5.375816 10.151198 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893679 6.682483 27 C 8.709656 9.623453 9.377891 8.150410 7.057272 28 C 10.086576 11.005072 10.741867 9.496084 8.423456 29 C 10.820820 11.836209 11.701162 10.515100 9.365089 30 C 10.277858 11.387056 11.412432 10.324422 9.092496 31 C 8.921403 10.049847 10.130357 9.091853 7.832075 32 H 8.938144 9.501693 9.225489 8.337887 7.698419 33 H 8.978840 10.029888 10.219473 9.387398 8.259602 34 H 5.154803 6.032443 5.850375 4.711596 3.528589 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093185 8.715196 7.431276 6.435700 42 H 11.895533 12.902305 12.741574 11.536100 10.405662 43 H 10.987081 12.146549 12.256951 11.219054 9.957257 44 H 6.704990 7.876253 8.210029 7.452302 6.204422 45 H 5.303691 6.351527 6.569708 5.802681 4.636728 46 H 6.366125 7.340976 7.213194 6.059909 4.840224 47 H 6.751260 7.895280 8.042133 7.079242 5.778797 48 H 7.782368 8.869593 8.853221 7.735923 6.466330 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153491 5.153235 5.736231 6.288589 6.283265 33 H 3.376254 4.281220 4.708309 4.423145 3.540934 34 H 3.182158 3.591082 4.972838 5.854703 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235181 8.258840 9.530391 9.937291 9.110484 37 H 8.322789 9.153688 10.512773 11.132006 10.466625 38 H 10.034790 10.649488 12.031949 12.830878 12.333509 39 H 8.112790 8.187426 9.485094 10.598478 10.547768 40 H 5.856708 6.111256 7.459361 8.456301 8.279988 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739154 0.000000 33 H 2.919832 4.151888 0.000000 34 H 4.416840 5.368465 5.232429 0.000000 35 H 2.801574 7.009687 4.402313 3.495441 0.000000 36 H 7.760882 9.333971 8.027182 5.261105 5.198823 37 H 9.092247 9.379586 9.047721 5.700509 6.826216 38 H 10.981859 10.316983 10.832709 7.061379 8.935766 39 H 9.387641 8.350438 9.762093 4.972624 8.039952 40 H 7.076312 7.173724 7.733663 2.705574 5.586092 41 H 3.358089 5.071119 4.978650 3.152773 4.414233 42 H 3.376667 6.974596 5.196650 6.903842 5.945103 43 H 2.129151 6.963870 3.774060 6.532879 4.527395 44 H 2.968445 5.152022 2.547911 3.531928 2.452932 45 H 4.131425 4.675698 3.710338 2.390059 3.254264 46 H 4.352827 7.437195 6.381854 2.560859 3.053911 47 H 4.501099 8.582593 6.690344 3.847687 2.510264 48 H 3.199828 7.603740 5.766111 3.659108 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180141 8.846363 10.142980 7.364170 5.437874 42 H 10.992452 12.210126 13.901718 11.580865 9.477857 43 H 9.605453 11.090999 13.059183 11.496315 9.191043 44 H 5.524103 6.711371 8.681661 7.993027 5.787252 45 H 4.824086 5.490481 7.199785 6.328408 4.282792 46 H 5.802474 6.807021 8.362282 6.283903 3.965610 47 H 5.430520 6.941631 8.820985 7.491731 5.123341 48 H 6.718697 8.074662 9.859153 7.989158 5.622542 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650568 4.327997 47 H 4.723717 6.817600 6.074916 4.769185 4.904312 48 H 3.318259 5.105218 4.706136 4.427608 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191533846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793106779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1364 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2410 2175. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000003862 0.000001225 2 9 0.000002245 0.000003242 0.000001478 3 9 -0.000001433 -0.000001097 -0.000000626 4 8 -0.000000638 -0.000000879 -0.000000374 5 7 0.000003177 -0.000000892 0.000000523 6 7 0.000003177 -0.000002562 -0.000000163 7 7 0.000005260 -0.000001989 0.000000457 8 7 -0.000001106 0.000000786 -0.000000046 9 7 -0.000003129 -0.000005876 -0.000002533 10 6 0.000004446 -0.000003154 -0.000000181 11 6 0.000004615 -0.000000710 0.000000667 12 6 0.000002262 0.000000493 0.000000586 13 6 0.000000220 0.000000752 0.000000317 14 6 -0.000000648 0.000002366 0.000000588 15 6 -0.000002686 0.000002530 0.000000263 16 6 -0.000000750 0.000002168 0.000000543 17 6 -0.000000427 0.000002553 0.000000729 18 6 -0.000000992 0.000000942 0.000000155 19 6 -0.000002612 -0.000004802 -0.000001933 20 6 -0.000001425 -0.000000503 -0.000000468 21 6 -0.000000986 -0.000000513 -0.000000306 22 6 -0.000001527 -0.000001832 -0.000000857 23 6 -0.000002344 -0.000003277 -0.000001507 24 6 -0.000002742 -0.000003288 -0.000001764 25 6 -0.000002234 -0.000001956 -0.000001111 26 6 0.000000285 0.000000902 0.000000343 27 6 -0.000000607 -0.000000240 -0.000000120 28 6 -0.000000495 0.000000030 -0.000000255 29 6 0.000000406 0.000001279 0.000000526 30 6 0.000001317 0.000002378 0.000001124 31 6 0.000001324 0.000002147 0.000000872 32 1 0.000004654 -0.000004631 -0.000000513 33 1 0.000004920 0.000000809 0.000001246 34 1 -0.000000893 -0.000000809 -0.000000477 35 1 0.000000039 0.000003428 0.000001113 36 1 -0.000000213 0.000002985 0.000000922 37 1 -0.000000286 0.000000568 0.000000111 38 1 -0.000001079 -0.000001881 -0.000000817 39 1 -0.000003372 -0.000004423 -0.000002091 40 1 -0.000002629 -0.000001939 -0.000001142 41 1 -0.000001307 -0.000001265 -0.000000645 42 1 0.000000437 0.000001403 0.000000536 43 1 0.000002106 0.000003423 0.000001516 44 1 0.000002910 0.000001638 0.000001129 45 1 0.000002108 -0.000000020 0.000000380 46 1 -0.000003370 0.000001405 -0.000000244 47 1 -0.000003323 0.000003715 0.000000498 48 1 -0.000002682 0.000002735 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -1.09D-11 DEPred=-1.24D-11 R= 8.78D-01 Trust test= 8.78D-01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00209 0.00288 0.00348 0.00642 Eigenvalues --- 0.00864 0.01147 0.01400 0.01688 0.01786 Eigenvalues --- 0.01852 0.01875 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02234 0.02242 Eigenvalues --- 0.02252 0.02259 0.02270 0.02280 0.02288 Eigenvalues --- 0.02300 0.02311 0.02321 0.02331 0.02506 Eigenvalues --- 0.02561 0.02632 0.02815 0.03801 0.04562 Eigenvalues --- 0.04955 0.05027 0.05394 0.05450 0.05598 Eigenvalues --- 0.05707 0.05953 0.06009 0.06520 0.06802 Eigenvalues --- 0.07627 0.07831 0.08305 0.09624 0.12852 Eigenvalues --- 0.15326 0.15597 0.15833 0.15902 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16038 0.16094 0.16159 0.16700 0.17503 Eigenvalues --- 0.19091 0.19353 0.21198 0.22049 0.22234 Eigenvalues --- 0.22836 0.22879 0.23188 0.23881 0.24140 Eigenvalues --- 0.24552 0.24606 0.24826 0.24984 0.25017 Eigenvalues --- 0.25091 0.25641 0.25758 0.25908 0.27074 Eigenvalues --- 0.29509 0.29958 0.30790 0.31194 0.32677 Eigenvalues --- 0.33411 0.34222 0.34598 0.34956 0.35035 Eigenvalues --- 0.35089 0.35191 0.35343 0.35855 0.35950 Eigenvalues --- 0.35954 0.36002 0.36031 0.36052 0.36157 Eigenvalues --- 0.36440 0.36475 0.36550 0.36819 0.38419 Eigenvalues --- 0.39329 0.40589 0.41385 0.42328 0.42917 Eigenvalues --- 0.43243 0.43958 0.46122 0.46237 0.46852 Eigenvalues --- 0.47207 0.47450 0.47702 0.48129 0.48533 Eigenvalues --- 0.48837 0.49455 0.50171 0.51882 0.52663 Eigenvalues --- 0.53413 0.53849 0.54733 0.55865 0.60368 Eigenvalues --- 0.63688 0.67600 1.28671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.16573275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98609895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00001 0.00001 1.22898 D6 -0.86699 0.00000 0.00000 0.00001 0.00001 -0.86698 D7 -2.94915 0.00000 0.00000 0.00001 0.00001 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00002 -0.00002 -1.35972 D15 2.78518 -0.00000 0.00000 -0.00002 -0.00002 2.78517 D16 0.73746 -0.00000 0.00000 -0.00002 -0.00002 0.73744 D17 1.69609 -0.00000 0.00000 -0.00002 -0.00002 1.69607 D18 -0.44221 -0.00000 0.00000 -0.00002 -0.00002 -0.44223 D19 -2.48993 -0.00000 0.00000 -0.00002 -0.00002 -2.48996 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D30 1.24343 -0.00000 0.00000 -0.00001 -0.00001 1.24342 D31 -2.92754 0.00000 0.00000 -0.00001 -0.00001 -2.92755 D32 -0.81691 -0.00000 0.00000 -0.00001 -0.00001 -0.81691 D33 -2.93078 -0.00000 0.00000 -0.00001 -0.00001 -2.93078 D34 -0.81856 0.00000 0.00000 -0.00001 -0.00001 -0.81857 D35 1.29207 -0.00000 0.00000 -0.00001 -0.00001 1.29207 D36 -0.84712 -0.00000 0.00000 -0.00001 -0.00001 -0.84713 D37 1.26509 0.00000 0.00000 -0.00001 -0.00001 1.26509 D38 -2.90745 -0.00000 0.00000 -0.00001 -0.00001 -2.90746 D39 -0.97681 -0.00000 0.00000 0.00000 0.00000 -0.97681 D40 1.14822 -0.00000 0.00000 -0.00000 -0.00000 1.14822 D41 -3.07207 -0.00000 0.00000 -0.00000 -0.00000 -3.07207 D42 -3.08104 -0.00000 0.00000 0.00000 0.00000 -3.08103 D43 -0.95600 -0.00000 0.00000 0.00000 0.00000 -0.95600 D44 1.10689 -0.00000 0.00000 0.00000 0.00000 1.10689 D45 1.07620 -0.00000 0.00000 0.00000 0.00000 1.07620 D46 -3.08195 -0.00000 0.00000 -0.00000 -0.00000 -3.08195 D47 -1.01905 -0.00000 0.00000 -0.00000 -0.00000 -1.01905 D48 0.08199 -0.00000 0.00000 -0.00000 -0.00000 0.08199 D49 -3.06562 -0.00000 0.00000 -0.00000 -0.00000 -3.06562 D50 2.17136 0.00000 0.00000 -0.00000 -0.00000 2.17136 D51 -0.97624 0.00000 0.00000 -0.00000 -0.00000 -0.97625 D52 -2.00896 -0.00000 0.00000 -0.00000 -0.00000 -2.00896 D53 1.12662 -0.00000 0.00000 -0.00000 -0.00000 1.12662 D54 1.01923 -0.00000 0.00000 0.00000 0.00000 1.01924 D55 3.11389 -0.00000 0.00000 0.00000 0.00000 3.11389 D56 -1.07329 0.00000 0.00000 0.00000 0.00000 -1.07328 D57 -1.10628 0.00000 0.00000 0.00001 0.00001 -1.10627 D58 0.98838 0.00000 0.00000 0.00001 0.00001 0.98839 D59 3.08439 0.00000 0.00000 0.00001 0.00001 3.08440 D60 3.09503 -0.00000 0.00000 0.00000 0.00000 3.09503 D61 -1.09350 -0.00000 0.00000 0.00000 0.00000 -1.09350 D62 1.00250 0.00000 0.00000 0.00000 0.00000 1.00251 D63 2.29848 -0.00000 0.00000 -0.00003 -0.00003 2.29845 D64 -0.85235 -0.00000 0.00000 -0.00002 -0.00002 -0.85237 D65 -1.84478 -0.00000 0.00000 -0.00003 -0.00003 -1.84481 D66 1.28758 -0.00000 0.00000 -0.00003 -0.00003 1.28755 D67 0.24642 -0.00000 0.00000 -0.00003 -0.00003 0.24638 D68 -2.90441 -0.00000 0.00000 -0.00002 -0.00002 -2.90444 D69 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D70 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D71 3.11304 -0.00000 0.00000 -0.00001 -0.00001 3.11303 D72 -0.01970 -0.00000 0.00000 -0.00000 -0.00000 -0.01970 D73 2.94167 -0.00000 0.00000 -0.00003 -0.00003 2.94164 D74 -0.19918 -0.00000 0.00000 -0.00003 -0.00003 -0.19921 D75 -0.20921 -0.00000 0.00000 -0.00004 -0.00004 -0.20925 D76 2.93312 -0.00000 0.00000 -0.00004 -0.00004 2.93308 D77 3.13640 -0.00000 0.00000 -0.00000 -0.00000 3.13640 D78 -0.01975 -0.00000 0.00000 -0.00000 -0.00000 -0.01976 D79 -0.00592 0.00000 0.00000 -0.00000 -0.00000 -0.00592 D80 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12110 D81 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13920 D82 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D83 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12248 -0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11814 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.507832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100701 6.703119 2 9 0 -1.707145 11.025974 3.033191 3 9 0 2.316916 9.183283 -0.078961 4 8 0 1.179270 8.317546 4.484321 5 7 0 1.080564 11.284225 4.983511 6 7 0 2.361954 11.070309 5.345139 7 7 0 2.167747 13.017919 4.215785 8 7 0 -0.478476 7.325595 6.511439 9 7 0 3.572282 4.011911 12.032580 10 6 0 2.969799 12.137021 4.863599 11 6 0 0.986139 12.441977 4.309050 12 6 0 0.046434 10.312771 5.238648 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255962 8.316072 4.393501 15 6 0 -1.256755 7.085932 3.485359 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169906 7.374470 8.070361 18 6 0 -0.876118 7.028289 7.795048 19 6 0 2.818154 4.523523 11.316123 20 6 0 0.069868 6.386679 8.713197 21 6 0 -0.204439 6.282073 10.080702 22 6 0 0.690312 5.670430 10.936742 23 6 0 1.888759 5.153182 10.434659 24 6 0 2.176252 5.255888 9.071123 25 6 0 1.271753 5.867245 8.223108 26 6 0 0.189271 9.631603 2.808901 27 6 0 1.219473 9.178811 1.991255 28 6 0 1.313098 9.636224 0.689994 29 6 0 0.414744 10.538065 0.151303 30 6 0 -0.614916 11.000262 0.959061 31 6 0 -0.705588 10.541005 2.257557 32 1 0 4.028914 12.287457 4.991166 33 1 0 0.050755 12.814640 3.926036 34 1 0 1.005184 7.864196 5.326179 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727076 7.230747 8.979683 37 1 0 -1.118451 6.693163 10.485083 38 1 0 0.472214 5.595975 11.992052 39 1 0 3.102179 4.855636 8.684519 40 1 0 1.487679 5.941751 7.167860 41 1 0 1.940034 8.476320 2.378075 42 1 0 0.523898 10.870662 -0.869993 43 1 0 -1.342564 11.711126 0.596725 44 1 0 -0.908179 10.830490 5.204897 45 1 0 0.196280 9.918736 6.241035 46 1 0 -0.403622 6.452332 3.719986 47 1 0 -2.170073 6.510795 3.625973 48 1 0 -1.192571 7.383738 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380444 3.412004 5.618821 3.010002 0.000000 6 N 6.194130 4.680239 5.743148 3.117283 1.348515 7 N 7.487571 4.514550 5.759473 4.810686 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520610 9 N 9.329092 12.572129 13.229075 9.013390 10.429984 10 C 7.358570 5.143795 5.794801 4.235355 2.076258 11 C 6.300194 3.299494 5.625362 4.132668 1.343207 12 C 3.965929 2.906500 5.891333 2.415212 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753547 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299315 17 C 1.712331 6.238647 9.477068 4.996604 5.948141 18 C 2.538659 6.272749 8.765813 4.104597 5.463180 19 C 8.172584 11.461552 12.321223 7.984615 9.424876 20 C 3.975885 7.546079 9.495908 4.779374 6.238430 21 C 4.689343 8.627291 10.862458 6.113696 7.256315 22 C 6.060637 9.843565 11.676116 6.991426 8.191944 23 C 6.749771 10.109498 11.267707 6.776658 8.243656 24 C 6.283675 9.210390 9.958325 5.604148 7.365456 25 C 4.971441 7.900731 9.000712 4.471136 6.314681 26 C 5.202099 2.364524 3.614915 2.348164 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928514 4.934604 30 C 6.828645 2.344278 3.602020 4.779490 4.376241 31 C 5.526336 1.356437 4.054412 3.668097 3.342685 32 H 8.275939 6.190911 6.186519 4.912998 3.114370 33 H 6.216878 2.662088 5.861932 4.670020 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127747 10.550511 6.053837 6.848225 37 H 4.411790 8.640053 11.384264 6.627767 7.495386 38 H 6.754910 10.700266 12.727178 8.017039 9.046873 39 H 7.106425 9.650917 9.805292 5.772700 7.688377 40 H 4.913498 7.290523 7.981953 3.597347 5.786117 41 H 6.502932 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894440 43 H 7.263173 2.557091 4.498704 5.743642 5.029680 44 H 3.697294 2.322255 6.405754 3.345378 2.051825 45 H 3.621516 3.890922 6.706739 2.572182 2.056182 46 H 4.225623 4.805108 5.412155 2.562963 5.210230 47 H 3.540014 4.577394 6.403265 3.901180 5.932553 48 H 4.648217 3.725874 4.679932 3.267333 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798354 12.007629 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852404 0.000000 11 C 2.201777 1.317803 5.759599 11.722075 2.082169 12 C 2.438614 3.586647 3.289187 9.914129 3.466210 13 C 3.203350 4.417491 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463978 10.009658 5.716441 15 C 5.694655 6.888338 3.133738 10.287088 6.728804 16 C 4.966559 6.461943 1.301183 8.865992 6.184523 17 C 6.451652 8.094535 2.300774 7.744592 7.705958 18 C 5.729318 7.612614 1.376286 6.844229 7.034459 19 C 8.872496 11.090202 6.465630 1.159209 9.981153 20 C 6.207565 8.282581 2.455603 5.378171 7.503028 21 C 7.206881 9.241003 3.728763 4.819448 8.460163 22 C 7.951044 10.066760 4.867129 3.501042 9.159472 23 C 7.819176 10.030269 5.070980 2.586522 8.998853 24 C 6.908323 9.155517 4.228859 3.502371 8.104502 25 C 6.045090 8.245821 2.849543 4.821491 7.312985 26 C 3.636334 4.166632 4.412749 11.318213 4.269688 27 C 4.016412 4.537235 5.171993 11.535197 4.479398 28 C 4.982677 4.959585 6.514442 12.860445 5.139807 29 C 5.572329 5.073728 7.181165 13.918530 5.593809 30 C 5.301353 4.735019 6.659632 13.747454 5.421053 31 C 4.384420 4.269170 5.337223 12.509208 4.779873 32 H 2.094159 2.144465 6.873708 10.875416 1.077325 33 H 3.224622 2.146377 6.090485 12.474183 3.139906 34 H 3.481428 5.398646 1.973874 8.148982 4.725539 35 H 5.067366 5.871771 3.315077 10.915544 6.010557 36 H 7.338281 8.952394 3.340273 7.704738 8.571350 37 H 7.595502 9.492404 4.074235 5.620216 8.828956 38 H 8.815946 10.882573 5.825163 3.481569 9.991900 39 H 7.093769 9.352305 4.862517 3.484591 8.224082 40 H 5.512602 7.697363 2.492324 5.633413 6.774044 41 H 3.963618 4.904606 4.925247 10.761256 4.543014 42 H 6.484302 5.760043 8.249714 14.926871 6.360831 43 H 6.056528 5.208415 7.413728 14.635996 6.081452 44 H 3.281913 3.901860 3.765101 10.638834 4.106363 45 H 2.611302 4.194431 2.693101 8.934761 3.809269 46 H 5.622743 7.068570 2.925817 9.532192 6.708465 47 H 6.654620 7.842654 3.442574 10.482848 7.720390 48 H 5.887553 6.796169 4.133657 11.228713 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643746 4.773394 3.903999 4.683945 18 C 6.702850 4.263110 4.240454 3.656937 4.326849 19 C 10.731136 8.839318 8.886179 8.882823 9.191936 20 C 7.543388 5.242828 5.252543 4.913263 5.438674 21 C 8.524896 6.305153 6.508571 6.130833 6.726969 22 C 9.479856 7.377953 7.568573 7.321298 7.830570 23 C 9.563699 7.550765 7.589127 7.509243 7.869088 24 C 8.702504 6.692985 6.547923 6.559342 6.807007 25 C 7.656926 5.492823 5.293726 5.201152 5.506797 26 C 3.283846 2.527462 1.516873 2.516005 3.004835 27 C 4.009347 3.634206 2.525313 3.555684 3.569902 28 C 4.590938 4.769948 3.793247 4.696683 4.574079 29 C 4.608496 5.105634 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825300 3.694074 4.707775 5.892527 34 H 4.689455 2.631042 1.919768 2.487340 3.018390 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584494 5.823323 4.937121 5.689500 37 H 8.696065 6.479476 6.811922 6.305562 7.012099 38 H 10.303416 8.248510 8.534332 8.253696 8.807561 39 H 9.009713 7.140864 6.878941 7.027151 7.141834 40 H 7.118797 4.990478 4.561778 4.567498 4.733062 41 H 4.512762 3.891164 2.721137 3.781800 3.657693 42 H 5.431867 6.152618 5.413148 6.115407 6.038543 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687073 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724855 10.265298 6.738287 27 C 4.829363 7.190207 6.534544 10.544224 7.368996 28 C 6.072513 8.468569 7.878818 11.887789 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132340 7.910469 12.688690 9.048796 31 C 4.498515 6.779370 6.559882 11.431731 7.715895 32 H 7.053433 8.487889 7.718804 10.087106 8.021642 33 H 5.477093 7.190426 7.022123 11.446157 8.014734 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274640 9.812462 6.928051 42 H 7.579574 9.970449 9.581587 13.930227 10.590079 43 H 6.472314 8.680225 8.600138 13.560188 9.809272 44 H 3.046100 4.663359 4.600722 9.539941 5.745625 45 H 2.628578 3.926647 3.452488 7.857421 4.313118 46 H 2.745293 4.784962 4.142597 8.473574 5.016041 47 H 2.699472 4.527529 4.395828 9.379236 5.559909 48 H 3.427650 5.714223 5.375810 10.151167 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893694 6.682499 27 C 8.709637 9.623435 9.377884 8.150416 7.057280 28 C 10.086557 11.005054 10.741859 9.496088 8.423461 29 C 10.820805 11.836195 11.701158 10.515108 9.365098 30 C 10.277847 11.387048 11.412436 10.324437 9.092511 31 C 8.921393 10.049840 10.130363 9.091872 7.832094 32 H 8.938081 9.501641 9.225495 8.337947 7.698474 33 H 8.978835 10.029894 10.219510 9.387459 8.259659 34 H 5.154783 6.032427 5.850374 4.711611 3.528607 35 H 6.801295 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266798 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291197 9.093163 8.715183 7.431276 6.435703 42 H 11.895518 12.902290 12.741569 11.536106 10.405669 43 H 10.987072 12.146544 12.256958 11.219072 9.957274 44 H 6.704985 7.876258 8.210061 7.452355 6.204474 45 H 5.303672 6.351522 6.569739 5.802743 4.636791 46 H 6.366112 7.340956 7.213157 6.059860 4.840177 47 H 6.751264 7.895274 8.042104 7.079194 5.778752 48 H 7.782360 8.869579 8.853194 7.735886 6.466296 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153513 5.153261 5.736268 6.288630 6.283303 33 H 3.376226 4.281183 4.708270 4.423109 3.540907 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110480 37 H 8.322761 9.153659 10.512745 11.131980 10.466602 38 H 10.034771 10.649463 12.031924 12.830858 12.333494 39 H 8.112817 8.187443 9.485107 10.598495 10.547793 40 H 5.856740 6.111280 7.459380 8.456321 8.280014 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669317 6.125042 5.452246 46 H 3.359965 3.613397 4.718595 5.486204 5.324567 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040054 3.796814 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739182 0.000000 33 H 2.919811 4.151888 0.000000 34 H 4.416841 5.368464 5.232421 0.000000 35 H 2.801574 7.009695 4.402314 3.495440 0.000000 36 H 7.760876 9.333915 8.027176 5.261094 5.198825 37 H 9.092224 9.379478 9.047687 5.700477 6.826213 38 H 10.981845 10.316901 10.832699 7.061356 8.935765 39 H 9.387670 8.350548 9.762177 4.972653 8.039955 40 H 7.076343 7.173831 7.733743 2.705622 5.586095 41 H 3.358089 5.071137 4.978613 3.152770 4.414233 42 H 3.376666 6.974641 5.196615 6.903841 5.945103 43 H 2.129151 6.963909 3.774041 6.532880 4.527394 44 H 2.968443 5.152021 2.547919 3.531935 2.452934 45 H 4.131426 4.675692 3.710346 2.390067 3.254259 46 H 4.352829 7.437201 6.381840 2.560850 3.053911 47 H 4.501097 8.582599 6.690335 3.847682 2.510263 48 H 3.199828 7.603752 5.766094 3.659099 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846331 10.142951 7.364182 5.437895 42 H 10.992448 12.210101 13.901698 11.580880 9.477875 43 H 9.605449 11.090978 13.059172 11.496343 9.191070 44 H 5.524088 6.711338 8.681654 7.993099 5.787325 45 H 4.824052 5.490426 7.199764 6.328495 4.282888 46 H 5.802480 6.807020 8.362268 6.283843 3.965546 47 H 5.430542 6.941654 8.820990 7.491668 5.123273 48 H 6.718709 8.074665 9.859144 7.989111 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438155 6.187995 4.650570 4.327993 47 H 4.723719 6.817597 6.074912 4.769186 4.904308 48 H 3.318257 5.105217 4.706136 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191272078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792844995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000003 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1364 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000002 0.000003737 0.000001184 2 9 0.000002254 0.000003245 0.000001474 3 9 -0.000001372 -0.000001114 -0.000000668 4 8 -0.000000662 -0.000000763 -0.000000457 5 7 0.000003585 -0.000000753 0.000000279 6 7 0.000003159 -0.000002564 -0.000000158 7 7 0.000005289 -0.000002018 0.000000327 8 7 -0.000001085 0.000000752 0.000000009 9 7 -0.000003100 -0.000005869 -0.000002513 10 6 0.000004416 -0.000003317 -0.000000066 11 6 0.000004432 -0.000000480 0.000000955 12 6 0.000002181 0.000000413 0.000000572 13 6 0.000000313 0.000000538 0.000000196 14 6 -0.000000743 0.000002322 0.000000632 15 6 -0.000002643 0.000002580 0.000000270 16 6 -0.000000669 0.000002245 0.000000547 17 6 -0.000000430 0.000002571 0.000000717 18 6 -0.000000971 0.000000914 0.000000141 19 6 -0.000002748 -0.000004730 -0.000002025 20 6 -0.000001394 -0.000000526 -0.000000445 21 6 -0.000001019 -0.000000514 -0.000000404 22 6 -0.000001415 -0.000001911 -0.000000881 23 6 -0.000002291 -0.000003293 -0.000001587 24 6 -0.000002660 -0.000003333 -0.000001542 25 6 -0.000002336 -0.000001870 -0.000001073 26 6 0.000000347 0.000000900 0.000000335 27 6 -0.000000592 -0.000000202 -0.000000210 28 6 -0.000000521 -0.000000066 0.000000026 29 6 0.000000399 0.000001314 0.000000453 30 6 0.000001325 0.000002419 0.000001009 31 6 0.000001258 0.000002166 0.000001059 32 1 0.000004650 -0.000004616 -0.000000539 33 1 0.000004870 0.000000730 0.000001230 34 1 -0.000000928 -0.000000857 -0.000000394 35 1 0.000000046 0.000003466 0.000001101 36 1 -0.000000233 0.000003054 0.000000908 37 1 -0.000000295 0.000000522 0.000000116 38 1 -0.000001097 -0.000001892 -0.000000814 39 1 -0.000003402 -0.000004384 -0.000002093 40 1 -0.000002606 -0.000001922 -0.000001154 41 1 -0.000001330 -0.000001258 -0.000000702 42 1 0.000000416 0.000001423 0.000000518 43 1 0.000002115 0.000003425 0.000001511 44 1 0.000002824 0.000001676 0.000001101 45 1 0.000002100 -0.000000011 0.000000446 46 1 -0.000003370 0.000001396 -0.000000233 47 1 -0.000003342 0.000003688 0.000000498 48 1 -0.000002723 0.000002767 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= -2.73D-12 DEPred=-1.51D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00152 0.00220 0.00310 0.00346 0.00645 Eigenvalues --- 0.00869 0.01150 0.01406 0.01689 0.01787 Eigenvalues --- 0.01854 0.01883 0.01933 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02238 0.02242 Eigenvalues --- 0.02252 0.02260 0.02269 0.02280 0.02287 Eigenvalues --- 0.02300 0.02311 0.02321 0.02333 0.02515 Eigenvalues --- 0.02560 0.02651 0.02818 0.03805 0.04569 Eigenvalues --- 0.04978 0.05042 0.05431 0.05446 0.05601 Eigenvalues --- 0.05707 0.05939 0.06061 0.06517 0.06895 Eigenvalues --- 0.07630 0.08077 0.08314 0.09625 0.12859 Eigenvalues --- 0.15424 0.15594 0.15864 0.15902 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16039 0.16093 0.16167 0.16698 0.17503 Eigenvalues --- 0.19107 0.19354 0.21253 0.22049 0.22214 Eigenvalues --- 0.22853 0.22930 0.23255 0.23881 0.24152 Eigenvalues --- 0.24562 0.24599 0.24815 0.24986 0.25015 Eigenvalues --- 0.25095 0.25649 0.25775 0.26034 0.27051 Eigenvalues --- 0.29509 0.30029 0.30800 0.31293 0.32737 Eigenvalues --- 0.33332 0.34140 0.34667 0.34958 0.35034 Eigenvalues --- 0.35092 0.35202 0.35346 0.35860 0.35951 Eigenvalues --- 0.35955 0.36003 0.36033 0.36058 0.36165 Eigenvalues --- 0.36446 0.36476 0.36563 0.36817 0.38399 Eigenvalues --- 0.39335 0.40541 0.41412 0.42335 0.42925 Eigenvalues --- 0.43291 0.43964 0.46129 0.46253 0.46917 Eigenvalues --- 0.47193 0.47396 0.47696 0.48151 0.48559 Eigenvalues --- 0.48841 0.49437 0.50224 0.51920 0.52722 Eigenvalues --- 0.53442 0.53871 0.54775 0.55864 0.60362 Eigenvalues --- 0.63815 0.67587 1.28795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.26116838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48567 0.51433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 -0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 -0.00000 0.00000 1.86650 A24 1.90107 0.00000 0.00000 -0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 -0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A47 2.20835 0.00000 -0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 0.00000 0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.370608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901566 8.100685 6.703114 2 9 0 -1.707138 11.025982 3.033200 3 9 0 2.316904 9.183277 -0.078969 4 8 0 1.179267 8.317536 4.484314 5 7 0 1.080576 11.284216 4.983509 6 7 0 2.361968 11.070292 5.345120 7 7 0 2.167758 13.017912 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572287 4.011936 12.032591 10 6 0 2.969813 12.137005 4.863582 11 6 0 0.986148 12.441975 4.309058 12 6 0 0.046444 10.312766 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256767 7.085937 3.485356 16 6 0 -1.425138 7.892692 5.822010 17 6 0 -2.169914 7.374455 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818157 4.523542 11.316133 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204457 6.282045 10.080698 22 6 0 0.690295 5.670408 10.936740 23 6 0 1.888761 5.153194 10.434665 24 6 0 2.176270 5.255929 9.071135 25 6 0 1.271769 5.867279 8.223117 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219467 9.178806 1.991250 28 6 0 1.313090 9.636222 0.689991 29 6 0 0.414740 10.538069 0.151304 30 6 0 -0.614915 11.000270 0.959066 31 6 0 -0.705585 10.541010 2.257562 32 1 0 4.028930 12.287435 4.991138 33 1 0 0.050761 12.814645 3.926057 34 1 0 1.005182 7.864189 5.326174 35 1 0 -2.084650 8.969946 4.122704 36 1 0 -2.727085 7.230728 8.979676 37 1 0 -1.118484 6.693107 10.485074 38 1 0 0.472184 5.595931 11.992046 39 1 0 3.102211 4.855703 8.684537 40 1 0 1.487708 5.941806 7.167874 41 1 0 1.940025 8.476309 2.378066 42 1 0 0.523892 10.870668 -0.869991 43 1 0 -1.342560 11.711139 0.596735 44 1 0 -0.908168 10.830488 5.204903 45 1 0 0.196293 9.918728 6.241035 46 1 0 -0.403636 6.452333 3.719977 47 1 0 -2.170088 6.510803 3.625973 48 1 0 -1.192588 7.383746 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842756 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380462 3.411999 5.618819 3.010005 0.000000 6 N 6.194151 4.680232 5.743135 3.117281 1.348515 7 N 7.487587 4.514544 5.759477 4.810692 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520606 9 N 9.329093 12.572121 13.229083 9.013391 10.429969 10 C 7.358590 5.143786 5.794792 4.235357 2.076258 11 C 6.300208 3.299490 5.625371 4.132675 1.343207 12 C 3.965945 2.906499 5.891333 2.415213 1.441611 13 C 3.993322 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753537 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996609 5.948155 18 C 2.538659 6.272748 8.765816 4.104600 5.463183 19 C 8.172584 11.461545 12.321231 7.984616 9.424863 20 C 3.975885 7.546076 9.495912 4.779376 6.238428 21 C 4.689342 8.627296 10.862470 6.113708 7.256333 22 C 6.060636 9.843568 11.676128 6.991436 8.191956 23 C 6.749772 10.109492 11.267714 6.776659 8.243646 24 C 6.283676 9.210377 9.958325 5.604139 7.365425 25 C 4.971442 7.900718 9.000710 4.471125 6.314652 26 C 5.202103 2.364523 3.614915 2.348164 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526341 1.356436 4.054412 3.668096 3.342681 32 H 8.275960 6.190901 6.186503 4.912998 3.114369 33 H 6.216888 2.662089 5.861951 4.670029 2.126249 34 H 4.149045 4.755139 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053843 6.848241 37 H 4.411789 8.640067 11.384281 6.627786 7.495424 38 H 6.754909 10.700273 12.727193 8.017053 9.046896 39 H 7.106426 9.650897 9.805287 5.772683 7.688329 40 H 4.913501 7.290502 7.981944 3.597321 5.786066 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263177 2.557091 4.498704 5.743642 5.029675 44 H 3.697309 2.322255 6.405755 3.345379 2.051825 45 H 3.621536 3.890921 6.706738 2.572182 2.056183 46 H 4.225615 4.805107 5.412152 2.562962 5.210230 47 H 3.539997 4.577395 6.403265 3.901180 5.932553 48 H 4.648207 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798343 12.007613 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852392 0.000000 11 C 2.201777 1.317803 5.759594 11.722057 2.082169 12 C 2.438614 3.586647 3.289180 9.914115 3.466210 13 C 3.203346 4.417493 2.956322 9.966145 4.225889 14 C 4.645506 5.818997 2.463979 10.009661 5.716439 15 C 5.694652 6.888340 3.133745 10.287102 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184527 17 C 6.451672 8.094549 2.300774 7.744592 7.705976 18 C 5.729327 7.612618 1.376286 6.844229 7.034467 19 C 8.872487 11.090189 6.465631 1.159209 9.981144 20 C 6.207569 8.282580 2.455603 5.378172 7.503032 21 C 7.206910 9.241024 3.728765 4.819448 8.460192 22 C 7.951066 10.066775 4.867131 3.501042 9.159494 23 C 7.819171 10.030259 5.070981 2.586522 8.998847 24 C 6.908291 9.155484 4.228859 3.502371 8.104470 25 C 6.045059 8.245790 2.849542 4.821491 7.312954 26 C 3.636325 4.166633 4.412748 11.318212 4.269681 27 C 4.016401 4.537239 5.171994 11.535200 4.479391 28 C 4.982664 4.959587 6.514443 12.860449 5.139797 29 C 5.572315 5.073726 7.181166 13.918531 5.593797 30 C 5.301340 4.735014 6.659631 13.747451 5.421041 31 C 4.384409 4.269166 5.337221 12.509204 4.779863 32 H 2.094159 2.144465 6.873708 10.875406 1.077325 33 H 3.224622 2.146377 6.090479 12.474162 3.139906 34 H 3.481426 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010554 36 H 7.338305 8.952410 3.340273 7.704739 8.571373 37 H 7.595553 9.492446 4.074238 5.620215 8.829008 38 H 8.815982 10.882602 5.825165 3.481569 9.991937 39 H 7.093714 9.352252 4.862516 3.484591 8.224025 40 H 5.512543 7.697310 2.492322 5.633413 6.773986 41 H 3.963609 4.904613 4.925249 10.761262 4.543011 42 H 6.484288 5.760040 8.249715 14.926873 6.360817 43 H 6.056515 5.208407 7.413727 14.635991 6.081439 44 H 3.281914 3.901858 3.765093 10.638818 4.106363 45 H 2.611305 4.194431 2.693094 8.934744 3.809271 46 H 5.622740 7.068573 2.925827 9.532211 6.708464 47 H 6.654618 7.842655 3.442580 10.482863 7.720388 48 H 5.887548 6.796171 4.133663 11.228729 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864835 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056050 4.643756 4.773398 3.903998 4.683940 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731120 8.839305 8.886176 8.882826 9.191949 20 C 7.543383 5.242823 5.252543 4.913265 5.438681 21 C 8.524911 6.305165 6.508580 6.130836 6.726971 22 C 9.479864 7.377959 7.568579 7.321301 7.830574 23 C 9.563686 7.550755 7.589125 7.509246 7.869100 24 C 8.702472 6.692960 6.547912 6.559343 6.807025 25 C 7.656896 5.492797 5.293715 5.201153 5.506814 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009356 3.634206 2.525313 3.555684 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825299 3.694081 4.707778 5.892533 34 H 4.689458 2.631040 1.919767 2.487341 3.018394 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922113 5.584505 5.823328 4.937121 5.689494 37 H 8.696099 6.479503 6.811939 6.305567 7.012096 38 H 10.303435 8.248525 8.534343 8.253700 8.807563 39 H 9.009665 7.140826 6.878923 7.027151 7.141857 40 H 7.118749 4.990435 4.561755 4.567497 4.733087 41 H 4.512772 3.891165 2.721137 3.781800 3.657692 42 H 5.431872 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176919 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265297 6.738287 27 C 4.829364 7.190210 6.534547 10.544228 7.368999 28 C 6.072513 8.468571 7.878821 11.887793 8.745113 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688688 9.048796 31 C 4.498515 6.779373 6.559883 11.431727 7.715895 32 H 7.053437 8.487910 7.718815 10.087099 8.021648 33 H 5.477093 7.190430 7.022120 11.446139 8.014726 34 H 2.480549 4.225116 3.214556 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928056 42 H 7.579574 9.970451 9.581589 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560184 9.809271 44 H 3.046100 4.663366 4.600720 9.539926 5.745617 45 H 2.628582 3.926662 3.452490 7.857406 4.313113 46 H 2.745295 4.784960 4.142603 8.473592 5.016052 47 H 2.699471 4.527519 4.395829 9.379251 5.559915 48 H 3.427649 5.714219 5.375813 10.151182 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015834 9.055599 9.005371 7.893685 6.682490 27 C 8.709648 9.623444 9.377887 8.150412 7.057274 28 C 10.086567 11.005064 10.741863 9.496085 8.423457 29 C 10.820814 11.836203 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412434 10.324428 9.092502 31 C 8.921400 10.049845 10.130361 9.091862 7.832084 32 H 8.938115 9.501669 9.225492 8.337914 7.698443 33 H 8.978842 10.029896 10.219494 9.387428 8.259629 34 H 5.154794 6.032436 5.850375 4.711602 3.528597 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291209 9.093174 8.715189 7.431274 6.435700 42 H 11.895527 12.902298 12.741571 11.536101 10.405664 43 H 10.987079 12.146549 12.256955 11.219062 9.957264 44 H 6.704992 7.876260 8.210048 7.452329 6.204448 45 H 5.303685 6.351528 6.569726 5.802712 4.636759 46 H 6.366117 7.340965 7.213174 6.059883 4.840200 47 H 6.751260 7.895275 8.042117 7.079217 5.778774 48 H 7.782363 8.869585 8.853206 7.735904 6.466313 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153503 5.153250 5.736252 6.288613 6.283287 33 H 3.376239 4.281200 4.708288 4.423126 3.540920 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937289 9.110482 37 H 8.322777 9.153675 10.512761 11.131995 10.466616 38 H 10.034782 10.649477 12.031938 12.830870 12.333504 39 H 8.112802 8.187432 9.485098 10.598484 10.547778 40 H 5.856722 6.111265 7.459368 8.456308 8.279998 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739170 0.000000 33 H 2.919821 4.151888 0.000000 34 H 4.416840 5.368465 5.232425 0.000000 35 H 2.801574 7.009691 4.402314 3.495440 0.000000 36 H 7.760879 9.333942 8.027181 5.261099 5.198824 37 H 9.092239 9.379537 9.047711 5.700494 6.826216 38 H 10.981855 10.316946 10.832710 7.061369 8.935766 39 H 9.387654 8.350488 9.762133 4.972637 8.039953 40 H 7.076325 7.173772 7.733700 2.705595 5.586093 41 H 3.358089 5.071129 4.978629 3.152771 4.414233 42 H 3.376666 6.974622 5.196631 6.903841 5.945103 43 H 2.129151 6.963893 3.774050 6.532879 4.527394 44 H 2.968443 5.152021 2.547915 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390064 3.254261 46 H 4.352828 7.437198 6.381846 2.560854 3.053911 47 H 4.501098 8.582597 6.690339 3.847684 2.510263 48 H 3.199827 7.603747 5.766102 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267787 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846348 10.142966 7.364173 5.437882 42 H 10.992450 12.210116 13.901710 11.580870 9.477864 43 H 9.605451 11.090992 13.059180 11.496327 9.191055 44 H 5.524097 6.711361 8.681663 7.993062 5.787286 45 H 4.824069 5.490459 7.199779 6.328451 4.282837 46 H 5.802477 6.807020 8.362273 6.283872 3.965578 47 H 5.430531 6.941640 8.820985 7.491699 5.123308 48 H 6.718703 8.074663 9.859147 7.989134 5.622519 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074914 4.769186 4.904310 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190821156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792394090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2539 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2754 392. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000165 0.000003891 0.000001234 2 9 0.000002171 0.000003279 0.000001519 3 9 -0.000001436 -0.000001090 -0.000000613 4 8 -0.000000652 -0.000000830 -0.000000411 5 7 0.000003225 -0.000000885 0.000000417 6 7 0.000003376 -0.000002603 -0.000000075 7 7 0.000005252 -0.000002147 0.000000492 8 7 -0.000001117 0.000000669 0.000000276 9 7 -0.000003104 -0.000005889 -0.000002503 10 6 0.000004342 -0.000003117 -0.000000217 11 6 0.000004684 -0.000000384 0.000000659 12 6 0.000002176 0.000000355 0.000000582 13 6 0.000000333 0.000000656 0.000000319 14 6 -0.000000674 0.000002331 0.000000525 15 6 -0.000002655 0.000002550 0.000000263 16 6 -0.000000614 0.000002130 0.000000593 17 6 -0.000000244 0.000002476 0.000000724 18 6 -0.000000905 0.000000968 -0.000000008 19 6 -0.000002598 -0.000004817 -0.000001921 20 6 -0.000001456 -0.000000482 -0.000000483 21 6 -0.000000972 -0.000000479 -0.000000516 22 6 -0.000001563 -0.000001808 -0.000000835 23 6 -0.000002353 -0.000003265 -0.000001552 24 6 -0.000002721 -0.000003299 -0.000001800 25 6 -0.000002419 -0.000001881 -0.000001050 26 6 0.000000294 0.000000892 0.000000402 27 6 -0.000000506 -0.000000251 -0.000000258 28 6 -0.000000567 0.000000045 -0.000000161 29 6 0.000000425 0.000001264 0.000000538 30 6 0.000001393 0.000002369 0.000000993 31 6 0.000001285 0.000002205 0.000000868 32 1 0.000004613 -0.000004640 -0.000000516 33 1 0.000004870 0.000000746 0.000001233 34 1 -0.000000926 -0.000000827 -0.000000439 35 1 -0.000000006 0.000003486 0.000001096 36 1 -0.000000223 0.000003030 0.000000891 37 1 -0.000000269 0.000000564 0.000000133 38 1 -0.000001065 -0.000001878 -0.000000787 39 1 -0.000003369 -0.000004440 -0.000002083 40 1 -0.000002615 -0.000001959 -0.000001108 41 1 -0.000001312 -0.000001264 -0.000000654 42 1 0.000000420 0.000001402 0.000000564 43 1 0.000002104 0.000003417 0.000001526 44 1 0.000002830 0.000001679 0.000001107 45 1 0.000002120 -0.000000033 0.000000440 46 1 -0.000003365 0.000001406 -0.000000229 47 1 -0.000003344 0.000003700 0.000000505 48 1 -0.000002700 0.000002760 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000002042 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 0.000000049 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= 4.87D-11 DEPred=-1.37D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00261 0.00287 0.00357 0.00640 Eigenvalues --- 0.00864 0.01150 0.01405 0.01688 0.01789 Eigenvalues --- 0.01851 0.01876 0.01932 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02232 0.02242 Eigenvalues --- 0.02252 0.02260 0.02270 0.02281 0.02291 Eigenvalues --- 0.02301 0.02311 0.02321 0.02330 0.02493 Eigenvalues --- 0.02563 0.02627 0.02812 0.03803 0.04564 Eigenvalues --- 0.04954 0.05017 0.05392 0.05445 0.05595 Eigenvalues --- 0.05707 0.05946 0.05955 0.06519 0.06829 Eigenvalues --- 0.07614 0.07978 0.08305 0.09616 0.12848 Eigenvalues --- 0.15240 0.15592 0.15847 0.15903 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16037 0.16077 0.16163 0.16719 0.17495 Eigenvalues --- 0.19082 0.19346 0.21100 0.22048 0.22251 Eigenvalues --- 0.22857 0.22899 0.23200 0.23878 0.24138 Eigenvalues --- 0.24548 0.24584 0.24757 0.24979 0.25014 Eigenvalues --- 0.25099 0.25622 0.25781 0.25900 0.27062 Eigenvalues --- 0.29520 0.29978 0.30797 0.31247 0.32735 Eigenvalues --- 0.33404 0.34209 0.34646 0.34958 0.35031 Eigenvalues --- 0.35091 0.35197 0.35345 0.35857 0.35951 Eigenvalues --- 0.35955 0.36003 0.36033 0.36055 0.36155 Eigenvalues --- 0.36437 0.36479 0.36571 0.36826 0.38446 Eigenvalues --- 0.39357 0.40486 0.41401 0.42369 0.42912 Eigenvalues --- 0.43235 0.43988 0.46122 0.46259 0.46911 Eigenvalues --- 0.47226 0.47472 0.47725 0.48133 0.48385 Eigenvalues --- 0.48840 0.49419 0.50196 0.51901 0.52702 Eigenvalues --- 0.53429 0.53844 0.54727 0.55878 0.60377 Eigenvalues --- 0.63684 0.67590 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.14706629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96434829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -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 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.008899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100711 6.703121 2 9 0 -1.707151 11.025965 3.033185 3 9 0 2.316929 9.183292 -0.078955 4 8 0 1.179273 8.317552 4.484325 5 7 0 1.080554 11.284231 4.983513 6 7 0 2.361944 11.070322 5.345146 7 7 0 2.167732 13.017929 4.215788 8 7 0 -0.478474 7.325591 6.511437 9 7 0 3.572276 4.011892 12.032574 10 6 0 2.969785 12.137036 4.863607 11 6 0 0.986126 12.441981 4.309049 12 6 0 0.046427 10.312773 5.238647 13 6 0 0.063907 9.133636 4.236211 14 6 0 -1.255959 8.316069 4.393500 15 6 0 -1.256745 7.085927 3.485359 16 6 0 -1.425133 7.892691 5.822009 17 6 0 -2.169900 7.374481 8.070364 18 6 0 -0.876114 7.028292 7.795048 19 6 0 2.818149 4.523508 11.316119 20 6 0 0.069870 6.386678 8.713196 21 6 0 -0.204422 6.282102 10.080707 22 6 0 0.690327 5.670454 10.936745 23 6 0 1.888757 5.153172 10.434656 24 6 0 2.176235 5.255849 9.071114 25 6 0 1.271738 5.867212 8.223100 26 6 0 0.189273 9.631604 2.808901 27 6 0 1.219480 9.178816 1.991258 28 6 0 1.313106 9.636228 0.689998 29 6 0 0.414748 10.538064 0.151303 30 6 0 -0.614916 11.000257 0.959058 31 6 0 -0.705589 10.541000 2.257554 32 1 0 4.028899 12.287477 4.991178 33 1 0 0.050742 12.814638 3.926029 34 1 0 1.005186 7.864200 5.326182 35 1 0 -2.084648 8.969931 4.122695 36 1 0 -2.727067 7.230762 8.979688 37 1 0 -1.118419 6.693220 10.485092 38 1 0 0.472241 5.596022 11.992060 39 1 0 3.102148 4.855570 8.684506 40 1 0 1.487652 5.941695 7.167848 41 1 0 1.940043 8.476328 2.378080 42 1 0 0.523903 10.870661 -0.869993 43 1 0 -1.342566 11.711117 0.596720 44 1 0 -0.908188 10.830488 5.204892 45 1 0 0.196271 9.918740 6.241036 46 1 0 -0.403611 6.452331 3.719988 47 1 0 -2.170062 6.510787 3.625972 48 1 0 -1.192561 7.383732 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842742 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650077 4.215774 4.781975 0.000000 5 N 5.380430 3.412006 5.618820 3.010003 0.000000 6 N 6.194116 4.680242 5.743150 3.117285 1.348515 7 N 7.487557 4.514553 5.759472 4.810686 2.185650 8 N 2.551247 5.225003 7.395850 2.800232 4.520614 9 N 9.329092 12.572135 13.229074 9.013392 10.429998 10 C 7.358556 5.143798 5.794803 4.235357 2.076258 11 C 6.300179 3.299496 5.625359 4.132668 1.343207 12 C 3.965916 2.906500 5.891332 2.415213 1.441611 13 C 3.993311 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789685 2.436926 3.823270 15 C 3.753554 3.991395 5.465749 2.906719 5.033209 16 C 1.731890 4.204103 7.105635 2.958520 4.299313 17 C 1.712331 6.238642 9.477068 4.996601 5.948130 18 C 2.538659 6.272748 8.765812 4.104595 5.463177 19 C 8.172583 11.461557 12.321222 7.984616 9.424888 20 C 3.975885 7.546080 9.495906 4.779373 6.238433 21 C 4.689343 8.627282 10.862450 6.113686 7.256297 22 C 6.060637 9.843560 11.676109 6.991418 8.191932 23 C 6.749770 10.109502 11.267706 6.776659 8.243666 24 C 6.283673 9.210403 9.958331 5.604158 7.365486 25 C 4.971439 7.900743 9.000718 4.471148 6.314711 26 C 5.202095 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737239 3.611890 2.346640 4.928514 4.934604 30 C 6.828641 2.344278 3.602019 4.779490 4.376242 31 C 5.526331 1.356437 4.054412 3.668097 3.342686 32 H 8.275924 6.190914 6.186522 4.913001 3.114369 33 H 6.216864 2.662087 5.861926 4.670018 2.126249 34 H 4.149037 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357289 6.088782 3.348068 4.014411 36 H 2.443360 7.127741 10.550510 6.053833 6.848212 37 H 4.411791 8.640036 11.384250 6.627749 7.495348 38 H 6.754911 10.700256 12.727167 8.017026 9.046850 39 H 7.106423 9.650936 9.805304 5.772719 7.688424 40 H 4.913495 7.290543 7.981968 3.597373 5.786168 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894440 43 H 7.263168 2.557091 4.498704 5.743643 5.029682 44 H 3.697279 2.322255 6.405753 3.345378 2.051825 45 H 3.621500 3.890922 6.706739 2.572183 2.056182 46 H 4.225631 4.805107 5.412158 2.562964 5.210230 47 H 3.540026 4.577392 6.403269 3.901181 5.932553 48 H 4.648223 3.725872 4.679936 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683945 0.000000 9 N 9.798369 12.007647 7.607373 0.000000 10 C 1.318799 1.356072 6.144578 10.852422 0.000000 11 C 2.201777 1.317803 5.759602 11.722091 2.082169 12 C 2.438614 3.586647 3.289191 9.914139 3.466210 13 C 3.203351 4.417491 2.956325 9.966152 4.225892 14 C 4.645509 5.818997 2.463978 10.009657 5.716442 15 C 5.694657 6.888339 3.133735 10.287080 6.728806 16 C 4.966557 6.461942 1.301183 8.865992 6.184522 17 C 6.451640 8.094523 2.300774 7.744591 7.705945 18 C 5.729315 7.612611 1.376285 6.844228 7.034455 19 C 8.872509 11.090218 6.465629 1.159209 9.981169 20 C 6.207566 8.282583 2.455602 5.378171 7.503030 21 C 7.206859 9.240982 3.728761 4.819448 8.460140 22 C 7.951029 10.066746 4.867127 3.501042 9.159456 23 C 7.819186 10.030281 5.070979 2.586522 8.998865 24 C 6.908358 9.155552 4.228860 3.502371 8.104540 25 C 6.045124 8.245854 2.849544 4.821491 7.313020 26 C 3.636337 4.166632 4.412750 11.318216 4.269690 27 C 4.016414 4.537235 5.171993 11.535198 4.479400 28 C 4.982679 4.959585 6.514443 12.860445 5.139809 29 C 5.572331 5.073728 7.181166 13.918531 5.593812 30 C 5.301356 4.735020 6.659632 13.747457 5.421056 31 C 4.384422 4.269171 5.337224 12.509212 4.779876 32 H 2.094159 2.144465 6.873712 10.875435 1.077325 33 H 3.224622 2.146377 6.090488 12.474198 3.139906 34 H 3.481431 5.398648 1.973874 8.148983 4.725542 35 H 5.067366 5.871770 3.315077 10.915545 6.010557 36 H 7.338265 8.952379 3.340273 7.704736 8.571334 37 H 7.595459 9.492360 4.074231 5.620217 8.828910 38 H 8.815917 10.882545 5.825160 3.481569 9.991868 39 H 7.093826 9.352362 4.862519 3.484591 8.224144 40 H 5.512663 7.697419 2.492327 5.633414 6.774106 41 H 3.963620 4.904605 4.925247 10.761256 4.543016 42 H 6.484305 5.760043 8.249715 14.926872 6.360834 43 H 6.056531 5.208417 7.413729 14.636000 6.081456 44 H 3.281913 3.901859 3.765105 10.638846 4.106363 45 H 2.611302 4.194432 2.693106 8.934773 3.809269 46 H 5.622746 7.068571 2.925812 9.532182 6.708468 47 H 6.654622 7.842655 3.442569 10.482837 7.720392 48 H 5.887556 6.796171 4.133654 11.228706 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549709 1.529042 0.000000 16 C 5.366495 2.891816 2.504384 1.499503 2.477732 17 C 7.056030 4.643736 4.773389 3.903999 4.683949 18 C 6.702848 4.263108 4.240452 3.656936 4.326849 19 C 10.731150 8.839327 8.886182 8.882822 9.191929 20 C 7.543390 5.242830 5.252543 4.913263 5.438671 21 C 8.524878 6.305139 6.508561 6.130830 6.726970 22 C 9.479844 7.377944 7.568566 7.321296 7.830569 23 C 9.563710 7.550773 7.589129 7.509242 7.869082 24 C 8.702535 6.693009 6.547934 6.559342 6.806996 25 C 7.656956 5.492847 5.293738 5.201153 5.506785 26 C 3.283845 2.527462 1.516873 2.516005 3.004836 27 C 4.009346 3.634206 2.525313 3.555685 3.569904 28 C 4.590936 4.769948 3.793248 4.696684 4.574081 29 C 4.608495 5.105633 4.333819 5.071958 5.082035 30 C 3.983007 4.384620 3.832077 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122290 6.637697 7.567143 33 H 1.077275 2.825299 3.694072 4.707773 5.892525 34 H 4.689456 2.631044 1.919768 2.487340 3.018389 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922088 5.584483 5.823318 4.937122 5.689505 37 H 8.696027 6.479446 6.811904 6.305557 7.012105 38 H 10.303392 8.248493 8.534321 8.253693 8.807563 39 H 9.009762 7.140899 6.878959 7.027153 7.141819 40 H 7.118848 4.990519 4.561801 4.567501 4.733044 41 H 4.512760 3.891164 2.721137 3.781802 3.657695 42 H 5.431866 6.152618 5.413148 6.115407 6.038544 43 H 4.442787 5.043031 4.676267 5.094054 5.453805 44 H 2.643459 1.086488 2.182342 2.664884 4.135217 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176915 4.172755 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713877 3.016268 2.496438 3.708751 1.398662 22 C 5.964397 4.393261 3.764003 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937508 3.753229 2.447126 2.417365 25 C 4.140159 3.760327 2.478831 3.709945 1.398044 26 C 3.835225 6.192196 5.724854 10.265301 6.738286 27 C 4.829364 7.190205 6.534543 10.544225 7.368996 28 C 6.072513 8.468567 7.878817 11.887789 8.745109 29 C 6.522275 8.910679 8.509505 12.907531 9.521500 30 C 5.827668 8.132337 7.910468 12.688693 9.048796 31 C 4.498514 6.779366 6.559881 11.431734 7.715895 32 H 7.053431 8.487875 7.718800 10.087122 8.021643 33 H 5.477090 7.190416 7.022121 11.446171 8.014737 34 H 2.480546 4.225107 3.214551 7.094111 3.811792 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206896 6.598300 2.933658 37 H 4.824640 2.720412 2.721639 4.571086 2.155368 38 H 6.851587 5.052081 4.635123 2.666546 3.396761 39 H 6.157457 5.875081 4.619353 2.667641 3.397032 40 H 3.755261 4.030520 2.676091 4.581444 2.143879 41 H 4.850329 7.106883 6.274639 9.812461 6.928050 42 H 7.579574 9.970448 9.581586 13.930228 10.590078 43 H 6.472314 8.680222 8.600137 13.560192 9.809272 44 H 3.046098 4.663350 4.600721 9.539952 5.745627 45 H 2.628575 3.926635 3.452485 7.857432 4.313121 46 H 2.745294 4.784967 4.142597 8.473565 5.016037 47 H 2.699473 4.527536 4.395828 9.379226 5.559905 48 H 3.427650 5.714227 5.375809 10.151160 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015817 9.055585 9.005372 7.893704 6.682510 27 C 8.709629 9.623428 9.377884 8.150424 7.057288 28 C 10.086549 11.005047 10.741859 9.496095 8.423469 29 C 10.820797 11.836188 11.701159 10.515116 9.365106 30 C 10.277839 11.387041 11.412438 10.324447 9.092521 31 C 8.921384 10.049834 10.130366 9.091882 7.832105 32 H 8.938055 9.501623 9.225506 8.337988 7.698511 33 H 8.978819 10.029885 10.219520 9.387487 8.259685 34 H 5.154774 6.032419 5.850374 4.711620 3.528619 35 H 6.801292 8.063394 8.378332 7.512415 6.140482 36 H 2.911347 4.235944 5.266796 5.286871 4.292101 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137042 1.079687 41 H 8.291189 9.093155 8.715182 7.431283 6.435711 42 H 11.895510 12.902283 12.741569 11.536114 10.405677 43 H 10.987064 12.146538 12.256960 11.219082 9.957284 44 H 6.704973 7.876252 8.210069 7.452377 6.204496 45 H 5.303655 6.351513 6.569748 5.802770 4.636819 46 H 6.366113 7.340955 7.213149 6.059845 4.840163 47 H 6.751269 7.895276 8.042095 7.079176 5.778734 48 H 7.782361 8.869578 8.853187 7.735876 6.466287 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153515 5.153264 5.736271 6.288635 6.283307 33 H 3.376222 4.281178 4.708264 4.423104 3.540903 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937502 4.875664 4.947523 4.036203 36 H 7.235170 8.258832 9.530384 9.937285 9.110476 37 H 8.322744 9.153643 10.512730 11.131965 10.466586 38 H 10.034760 10.649452 12.031913 12.830846 12.333483 39 H 8.112834 8.187458 9.485121 10.598510 10.547810 40 H 5.856760 6.111298 7.459397 8.456338 8.280032 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359966 3.613400 4.718597 5.486205 5.324568 47 H 3.996694 4.612989 5.524562 5.913843 5.448509 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739186 0.000000 33 H 2.919807 4.151888 0.000000 34 H 4.416841 5.368467 5.232421 0.000000 35 H 2.801573 7.009695 4.402311 3.495440 0.000000 36 H 7.760872 9.333898 8.027164 5.261090 5.198826 37 H 9.092207 9.379429 9.047652 5.700460 6.826207 38 H 10.981835 10.316866 10.832679 7.061345 8.935762 39 H 9.387688 8.350616 9.762221 4.972670 8.039959 40 H 7.076362 7.173896 7.733787 2.705649 5.586099 41 H 3.358089 5.071140 4.978608 3.152770 4.414234 42 H 3.376666 6.974646 5.196609 6.903841 5.945103 43 H 2.129151 6.963913 3.774038 6.532880 4.527393 44 H 2.968442 5.152021 2.547919 3.531936 2.452933 45 H 4.131426 4.675692 3.710346 2.390069 3.254258 46 H 4.352829 7.437204 6.381838 2.560849 3.053911 47 H 4.501096 8.582602 6.690332 3.847680 2.510263 48 H 3.199827 7.603756 5.766091 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267806 0.000000 38 H 4.688532 2.450509 0.000000 39 H 6.301462 4.942900 4.290058 0.000000 40 H 4.765324 4.284915 4.942020 2.467087 0.000000 41 H 8.180133 8.846316 10.142939 7.364196 5.437914 42 H 10.992446 12.210086 13.901686 11.580894 9.477891 43 H 9.605445 11.090962 13.059161 11.496360 9.191088 44 H 5.524077 6.711311 8.681639 7.993131 5.787360 45 H 4.824038 5.490392 7.199745 6.328535 4.282935 46 H 5.802486 6.807027 8.362270 6.283823 3.965522 47 H 5.430551 6.941668 8.820997 7.491643 5.123243 48 H 6.718714 8.074668 9.859145 7.989098 5.622482 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711629 0.000000 45 H 4.477020 7.181937 6.118737 1.767684 0.000000 46 H 3.374907 6.438156 6.187995 4.650570 4.327994 47 H 4.723722 6.817599 6.074912 4.769185 4.904307 48 H 3.318260 5.105219 4.706136 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190902896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792475815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000013 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000072 0.000003727 0.000001209 2 9 0.000002278 0.000003259 0.000001460 3 9 -0.000001353 -0.000001124 -0.000000702 4 8 -0.000000615 -0.000000793 -0.000000409 5 7 0.000003585 -0.000000810 0.000000297 6 7 0.000003059 -0.000002489 -0.000000152 7 7 0.000005374 -0.000001931 0.000000335 8 7 -0.000001214 0.000000880 -0.000000274 9 7 -0.000003203 -0.000005798 -0.000002588 10 6 0.000004418 -0.000003383 -0.000000086 11 6 0.000004365 -0.000000678 0.000000950 12 6 0.000002192 0.000000431 0.000000547 13 6 0.000000175 0.000000661 0.000000166 14 6 -0.000000729 0.000002322 0.000000673 15 6 -0.000002646 0.000002630 0.000000322 16 6 -0.000000547 0.000002144 0.000000578 17 6 -0.000000618 0.000002597 0.000000757 18 6 -0.000000979 0.000000953 0.000000157 19 6 -0.000002652 -0.000004797 -0.000001986 20 6 -0.000001365 -0.000000563 -0.000000403 21 6 -0.000001014 -0.000000544 -0.000000263 22 6 -0.000001403 -0.000001926 -0.000000943 23 6 -0.000002309 -0.000003273 -0.000001574 24 6 -0.000002687 -0.000003309 -0.000001491 25 6 -0.000002213 -0.000001934 -0.000001106 26 6 0.000000426 0.000000854 0.000000335 27 6 -0.000000592 -0.000000226 -0.000000152 28 6 -0.000000567 -0.000000060 0.000000071 29 6 0.000000477 0.000001294 0.000000386 30 6 0.000001297 0.000002433 0.000001045 31 6 0.000001212 0.000002167 0.000001093 32 1 0.000004675 -0.000004591 -0.000000546 33 1 0.000004877 0.000000789 0.000001247 34 1 -0.000000897 -0.000000870 -0.000000426 35 1 0.000000036 0.000003435 0.000001114 36 1 -0.000000236 0.000003042 0.000000945 37 1 -0.000000313 0.000000515 0.000000121 38 1 -0.000001110 -0.000001895 -0.000000818 39 1 -0.000003398 -0.000004368 -0.000002098 40 1 -0.000002597 -0.000001899 -0.000001183 41 1 -0.000001351 -0.000001233 -0.000000707 42 1 0.000000417 0.000001425 0.000000509 43 1 0.000002096 0.000003437 0.000001513 44 1 0.000002852 0.000001678 0.000001096 45 1 0.000002134 -0.000000016 0.000000402 46 1 -0.000003375 0.000001402 -0.000000241 47 1 -0.000003328 0.000003688 0.000000493 48 1 -0.000002708 0.000002746 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005798 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000054 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= -3.91D-11 DEPred=-2.01D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00224 0.00319 0.00347 0.00640 Eigenvalues --- 0.00872 0.01153 0.01413 0.01689 0.01789 Eigenvalues --- 0.01853 0.01885 0.01932 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02238 0.02243 Eigenvalues --- 0.02252 0.02261 0.02269 0.02281 0.02289 Eigenvalues --- 0.02301 0.02312 0.02321 0.02335 0.02521 Eigenvalues --- 0.02561 0.02648 0.02815 0.03806 0.04572 Eigenvalues --- 0.04983 0.05047 0.05439 0.05446 0.05599 Eigenvalues --- 0.05708 0.05895 0.05992 0.06517 0.06931 Eigenvalues --- 0.07630 0.08141 0.08310 0.09617 0.12856 Eigenvalues --- 0.15387 0.15580 0.15874 0.15906 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16040 0.16082 0.16173 0.16695 0.17509 Eigenvalues --- 0.19088 0.19365 0.21219 0.22048 0.22206 Eigenvalues --- 0.22852 0.22930 0.23250 0.23879 0.24152 Eigenvalues --- 0.24559 0.24592 0.24786 0.24986 0.25014 Eigenvalues --- 0.25099 0.25625 0.25787 0.26094 0.27057 Eigenvalues --- 0.29504 0.30048 0.30796 0.31296 0.32793 Eigenvalues --- 0.33358 0.34150 0.34675 0.34958 0.35035 Eigenvalues --- 0.35088 0.35198 0.35350 0.35863 0.35950 Eigenvalues --- 0.35956 0.36002 0.36033 0.36065 0.36178 Eigenvalues --- 0.36442 0.36482 0.36567 0.36822 0.38457 Eigenvalues --- 0.39359 0.40527 0.41446 0.42359 0.42926 Eigenvalues --- 0.43320 0.43951 0.46132 0.46254 0.46941 Eigenvalues --- 0.47193 0.47372 0.47683 0.48164 0.48555 Eigenvalues --- 0.48844 0.49483 0.50211 0.51927 0.52705 Eigenvalues --- 0.53445 0.53856 0.54809 0.55862 0.60363 Eigenvalues --- 0.63884 0.67569 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.89938102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45346 0.54654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 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0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000023 0.000004 NO Predicted change in Energy=-2.264722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100699 6.703118 2 9 0 -1.707144 11.025975 3.033191 3 9 0 2.316916 9.183282 -0.078962 4 8 0 1.179269 8.317544 4.484320 5 7 0 1.080566 11.284224 4.983510 6 7 0 2.361956 11.070307 5.345134 7 7 0 2.167747 13.017919 4.215785 8 7 0 -0.478476 7.325595 6.511439 9 7 0 3.572283 4.011914 12.032581 10 6 0 2.969800 12.137020 4.863595 11 6 0 0.986139 12.441977 4.309052 12 6 0 0.046435 10.312770 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256757 7.085932 3.485359 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169907 7.374469 8.070361 18 6 0 -0.876118 7.028289 7.795048 19 6 0 2.818154 4.523525 11.316125 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204442 6.282069 10.080702 22 6 0 0.690309 5.670426 10.936742 23 6 0 1.888759 5.153183 10.434660 24 6 0 2.176255 5.255894 9.071125 25 6 0 1.271755 5.867250 8.223109 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219473 9.178811 1.991254 28 6 0 1.313098 9.636223 0.689994 29 6 0 0.414744 10.538065 0.151303 30 6 0 -0.614915 11.000263 0.959062 31 6 0 -0.705587 10.541005 2.257558 32 1 0 4.028915 12.287455 4.991159 33 1 0 0.050754 12.814642 3.926041 34 1 0 1.005183 7.864195 5.326178 35 1 0 -2.084650 8.969939 4.122701 36 1 0 -2.727076 7.230747 8.979683 37 1 0 -1.118456 6.693154 10.485082 38 1 0 0.472209 5.595968 11.992052 39 1 0 3.102184 4.855645 8.684522 40 1 0 1.487684 5.941759 7.167862 41 1 0 1.940033 8.476318 2.378073 42 1 0 0.523898 10.870663 -0.869992 43 1 0 -1.342563 11.711127 0.596726 44 1 0 -0.908178 10.830489 5.204897 45 1 0 0.196281 9.918735 6.241035 46 1 0 -0.403625 6.452332 3.719983 47 1 0 -2.170076 6.510796 3.625974 48 1 0 -1.192576 7.383739 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380446 3.412003 5.618820 3.010004 0.000000 6 N 6.194133 4.680237 5.743144 3.117283 1.348515 7 N 7.487572 4.514549 5.759474 4.810688 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520610 9 N 9.329093 12.572128 13.229077 9.013391 10.429983 10 C 7.358573 5.143793 5.794798 4.235356 2.076258 11 C 6.300194 3.299493 5.625365 4.132671 1.343207 12 C 3.965931 2.906499 5.891332 2.415213 1.441611 13 C 3.993317 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753546 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477069 4.996605 5.948142 18 C 2.538659 6.272749 8.765814 4.104597 5.463180 19 C 8.172584 11.461552 12.321225 7.984616 9.424875 20 C 3.975885 7.546079 9.495908 4.779374 6.238431 21 C 4.689342 8.627292 10.862460 6.113698 7.256319 22 C 6.060637 9.843566 11.676118 6.991428 8.191947 23 C 6.749771 10.109497 11.267709 6.776659 8.243656 24 C 6.283675 9.210388 9.958325 5.604147 7.365452 25 C 4.971441 7.900729 9.000712 4.471134 6.314678 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828646 2.344278 3.602020 4.779490 4.376240 31 C 5.526337 1.356437 4.054412 3.668097 3.342684 32 H 8.275941 6.190909 6.186514 4.912999 3.114369 33 H 6.216877 2.662088 5.861937 4.670023 2.126249 34 H 4.149040 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127747 10.550511 6.053837 6.848226 37 H 4.411790 8.640056 11.384267 6.627770 7.495393 38 H 6.754910 10.700268 12.727181 8.017041 9.046878 39 H 7.106425 9.650914 9.805291 5.772698 7.688371 40 H 4.913498 7.290520 7.981952 3.597343 5.786110 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263173 2.557091 4.498704 5.743642 5.029679 44 H 3.697295 2.322254 6.405753 3.345379 2.051825 45 H 3.621518 3.890921 6.706738 2.572183 2.056183 46 H 4.225623 4.805107 5.412154 2.562963 5.210230 47 H 3.540011 4.577394 6.403267 3.901181 5.932553 48 H 4.648215 3.725872 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798354 12.007629 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852405 0.000000 11 C 2.201777 1.317803 5.759598 11.722074 2.082169 12 C 2.438614 3.586647 3.289186 9.914128 3.466210 13 C 3.203349 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694655 6.888339 3.133740 10.287091 6.728804 16 C 4.966559 6.461944 1.301183 8.865993 6.184524 17 C 6.451655 8.094536 2.300774 7.744592 7.705960 18 C 5.729320 7.612615 1.376286 6.844229 7.034461 19 C 8.872497 11.090202 6.465630 1.159209 9.981155 20 C 6.207567 8.282581 2.455603 5.378171 7.503030 21 C 7.206887 9.241007 3.728764 4.819448 8.460169 22 C 7.951050 10.066764 4.867129 3.501042 9.159478 23 C 7.819178 10.030269 5.070980 2.586522 8.998855 24 C 6.908320 9.155513 4.228859 3.502371 8.104500 25 C 6.045087 8.245818 2.849543 4.821491 7.312982 26 C 3.636332 4.166633 4.412749 11.318214 4.269686 27 C 4.016409 4.537237 5.171993 11.535198 4.479396 28 C 4.982673 4.959586 6.514443 12.860446 5.139804 29 C 5.572325 5.073728 7.181166 13.918530 5.593806 30 C 5.301349 4.735018 6.659632 13.747454 5.421050 31 C 4.384417 4.269169 5.337223 12.509208 4.779870 32 H 2.094159 2.144465 6.873709 10.875418 1.077325 33 H 3.224622 2.146377 6.090484 12.474181 3.139906 34 H 3.481429 5.398648 1.973874 8.148982 4.725541 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338284 8.952395 3.340273 7.704739 8.571353 37 H 7.595512 9.492411 4.074235 5.620216 8.828965 38 H 8.815954 10.882579 5.825163 3.481569 9.991908 39 H 7.093762 9.352299 4.862517 3.484591 8.224076 40 H 5.512594 7.697356 2.492324 5.633413 6.774037 41 H 3.963616 4.904608 4.925248 10.761258 4.543014 42 H 6.484298 5.760042 8.249715 14.926872 6.360827 43 H 6.056524 5.208413 7.413728 14.635996 6.081449 44 H 3.281913 3.901859 3.765100 10.638833 4.106363 45 H 2.611303 4.194431 2.693100 8.934759 3.809270 46 H 5.622743 7.068571 2.925819 9.532196 6.708466 47 H 6.654620 7.842655 3.442574 10.482850 7.720390 48 H 5.887553 6.796171 4.133659 11.228717 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643747 4.773394 3.903998 4.683945 18 C 6.702850 4.263110 4.240454 3.656937 4.326850 19 C 10.731135 8.839317 8.886179 8.882824 9.191939 20 C 7.543387 5.242827 5.252543 4.913264 5.438675 21 C 8.524899 6.305155 6.508572 6.130833 6.726970 22 C 9.479858 7.377955 7.568574 7.321299 7.830571 23 C 9.563698 7.550764 7.589127 7.509244 7.869091 24 C 8.702500 6.692982 6.547921 6.559342 6.807011 25 C 7.656922 5.492820 5.293725 5.201152 5.506800 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009350 3.634206 2.525313 3.555684 3.569902 28 C 4.590941 4.769948 3.793247 4.696683 4.574079 29 C 4.608498 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892529 34 H 4.689457 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584494 5.823323 4.937121 5.689500 37 H 8.696071 6.479481 6.811925 6.305563 7.012099 38 H 10.303420 8.248513 8.534334 8.253697 8.807562 39 H 9.009707 7.140859 6.878938 7.027151 7.141838 40 H 7.118791 4.990472 4.561775 4.567498 4.733067 41 H 4.512765 3.891164 2.721137 3.781801 3.657693 42 H 5.431869 6.152618 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534545 10.544226 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745110 29 C 6.522276 8.910681 8.509507 12.907530 9.521501 30 C 5.827669 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779370 6.559883 11.431731 7.715895 32 H 7.053434 8.487892 7.718807 10.087108 8.021645 33 H 5.477092 7.190424 7.022121 11.446155 8.014733 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667642 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274640 9.812463 6.928052 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472315 8.680225 8.600139 13.560188 9.809272 44 H 3.046100 4.663359 4.600722 9.539940 5.745624 45 H 2.628578 3.926648 3.452488 7.857420 4.313118 46 H 2.745294 4.784963 4.142599 8.473578 5.016044 47 H 2.699472 4.527527 4.395828 9.379238 5.559910 48 H 3.427650 5.714223 5.375811 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005371 7.893693 6.682498 27 C 8.709639 9.623437 9.377885 8.150416 7.057279 28 C 10.086559 11.005056 10.741860 9.496088 8.423461 29 C 10.820807 11.836197 11.701159 10.515107 9.365097 30 C 10.277848 11.387049 11.412436 10.324436 9.092510 31 C 8.921394 10.049841 10.130363 9.091870 7.832093 32 H 8.938088 9.501648 9.225497 8.337945 7.698471 33 H 8.978836 10.029894 10.219508 9.387455 8.259654 34 H 5.154785 6.032428 5.850374 4.711610 3.528605 35 H 6.801295 8.063396 8.378332 7.512413 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291199 9.093165 8.715185 7.431276 6.435703 42 H 11.895519 12.902292 12.741569 11.536105 10.405668 43 H 10.987074 12.146545 12.256958 11.219070 9.957272 44 H 6.704987 7.876259 8.210060 7.452352 6.204470 45 H 5.303674 6.351524 6.569738 5.802740 4.636786 46 H 6.366114 7.340959 7.213161 6.059864 4.840182 47 H 6.751263 7.895274 8.042106 7.079197 5.778755 48 H 7.782361 8.869581 8.853197 7.735890 6.466300 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736263 6.288625 6.283298 33 H 3.376230 4.281188 4.708275 4.423114 3.540911 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110480 37 H 8.322764 9.153662 10.512748 11.131983 10.466605 38 H 10.034773 10.649466 12.031927 12.830860 12.333496 39 H 8.112815 8.187442 9.485106 10.598494 10.547791 40 H 5.856737 6.111278 7.459378 8.456320 8.280012 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996694 4.612987 5.524561 5.913842 5.448510 48 H 2.664249 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919813 4.151888 0.000000 34 H 4.416841 5.368466 5.232423 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760876 9.333919 8.027173 5.261094 5.198825 37 H 9.092227 9.379490 9.047690 5.700480 6.826213 38 H 10.981847 10.316911 10.832701 7.061358 8.935765 39 H 9.387668 8.350542 9.762172 4.972651 8.039955 40 H 7.076340 7.173824 7.733737 2.705617 5.586095 41 H 3.358089 5.071135 4.978618 3.152771 4.414234 42 H 3.376666 6.974636 5.196619 6.903841 5.945103 43 H 2.129151 6.963905 3.774044 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254259 46 H 4.352828 7.437201 6.381841 2.560851 3.053911 47 H 4.501097 8.582599 6.690336 3.847681 2.510263 48 H 3.199827 7.603752 5.766096 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267795 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846334 10.142953 7.364181 5.437894 42 H 10.992448 12.210104 13.901700 11.580879 9.477874 43 H 9.605448 11.090981 13.059173 11.496341 9.191068 44 H 5.524088 6.711343 8.681656 7.993094 5.787319 45 H 4.824053 5.490432 7.199767 6.328489 4.282881 46 H 5.802482 6.807022 8.362270 6.283848 3.965552 47 H 5.430541 6.941652 8.820988 7.491673 5.123278 48 H 6.718708 8.074665 9.859145 7.989116 5.622502 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650570 4.327994 47 H 4.723720 6.817598 6.074913 4.769186 4.904308 48 H 3.318259 5.105218 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190759349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792332276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000010 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000018 0.000003834 0.000001192 2 9 0.000002232 0.000003259 0.000001483 3 9 -0.000001392 -0.000001110 -0.000000659 4 8 -0.000000681 -0.000000822 -0.000000394 5 7 0.000003333 -0.000000798 0.000000376 6 7 0.000003235 -0.000002597 -0.000000160 7 7 0.000005229 -0.000002026 0.000000408 8 7 -0.000001119 0.000000758 0.000000061 9 7 -0.000003085 -0.000005897 -0.000002483 10 6 0.000004421 -0.000003237 -0.000000113 11 6 0.000004554 -0.000000537 0.000000773 12 6 0.000002166 0.000000407 0.000000582 13 6 0.000000323 0.000000710 0.000000252 14 6 -0.000000703 0.000002313 0.000000612 15 6 -0.000002647 0.000002560 0.000000270 16 6 -0.000000710 0.000002190 0.000000503 17 6 -0.000000344 0.000002509 0.000000714 18 6 -0.000000978 0.000000927 0.000000177 19 6 -0.000002795 -0.000004686 -0.000002106 20 6 -0.000001426 -0.000000492 -0.000000482 21 6 -0.000000954 -0.000000528 -0.000000381 22 6 -0.000001400 -0.000001893 -0.000000898 23 6 -0.000002317 -0.000003283 -0.000001524 24 6 -0.000002729 -0.000003315 -0.000001591 25 6 -0.000002296 -0.000001934 -0.000001035 26 6 0.000000294 0.000000920 0.000000341 27 6 -0.000000595 -0.000000222 -0.000000169 28 6 -0.000000557 0.000000010 -0.000000103 29 6 0.000000413 0.000001292 0.000000491 30 6 0.000001352 0.000002378 0.000001061 31 6 0.000001332 0.000002129 0.000000951 32 1 0.000004653 -0.000004618 -0.000000529 33 1 0.000004912 0.000000745 0.000001251 34 1 -0.000000892 -0.000000831 -0.000000447 35 1 0.000000026 0.000003455 0.000001112 36 1 -0.000000227 0.000003022 0.000000916 37 1 -0.000000305 0.000000559 0.000000125 38 1 -0.000001086 -0.000001880 -0.000000838 39 1 -0.000003402 -0.000004398 -0.000002089 40 1 -0.000002611 -0.000001932 -0.000001156 41 1 -0.000001315 -0.000001261 -0.000000673 42 1 0.000000424 0.000001410 0.000000541 43 1 0.000002105 0.000003427 0.000001516 44 1 0.000002886 0.000001654 0.000001112 45 1 0.000002120 -0.000000020 0.000000417 46 1 -0.000003378 0.000001407 -0.000000240 47 1 -0.000003339 0.000003691 0.000000499 48 1 -0.000002704 0.000002751 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000014 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= -7.73D-12 DEPred=-2.26D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00233 0.00292 0.00347 0.00642 Eigenvalues --- 0.00866 0.01151 0.01409 0.01689 0.01791 Eigenvalues --- 0.01851 0.01879 0.01933 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02234 0.02242 Eigenvalues --- 0.02252 0.02260 0.02269 0.02281 0.02291 Eigenvalues --- 0.02302 0.02311 0.02322 0.02333 0.02502 Eigenvalues --- 0.02564 0.02643 0.02808 0.03802 0.04567 Eigenvalues --- 0.04966 0.05023 0.05408 0.05446 0.05595 Eigenvalues --- 0.05707 0.05944 0.05968 0.06518 0.06863 Eigenvalues --- 0.07628 0.08022 0.08310 0.09613 0.12852 Eigenvalues --- 0.15285 0.15588 0.15869 0.15907 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16040 0.16079 0.16172 0.16717 0.17514 Eigenvalues --- 0.19097 0.19348 0.21158 0.22048 0.22240 Eigenvalues --- 0.22876 0.22909 0.23232 0.23878 0.24141 Eigenvalues --- 0.24569 0.24597 0.24781 0.24985 0.25018 Eigenvalues --- 0.25103 0.25622 0.25787 0.25994 0.27087 Eigenvalues --- 0.29528 0.30008 0.30804 0.31257 0.32771 Eigenvalues --- 0.33394 0.34182 0.34660 0.34959 0.35033 Eigenvalues --- 0.35090 0.35195 0.35345 0.35860 0.35950 Eigenvalues --- 0.35952 0.36003 0.36034 0.36062 0.36165 Eigenvalues --- 0.36441 0.36482 0.36572 0.36835 0.38496 Eigenvalues --- 0.39364 0.40542 0.41396 0.42357 0.42921 Eigenvalues --- 0.43257 0.43980 0.46126 0.46259 0.46930 Eigenvalues --- 0.47207 0.47414 0.47683 0.48134 0.48402 Eigenvalues --- 0.48843 0.49460 0.50217 0.51930 0.52720 Eigenvalues --- 0.53442 0.53854 0.54765 0.55876 0.60372 Eigenvalues --- 0.63738 0.67579 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.67541959D-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= 2.02566346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 0.00000 0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 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2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 0.00000 0.00000 1.22898 D6 -0.86698 0.00000 0.00000 0.00000 0.00000 -0.86698 D7 -2.94914 0.00000 0.00000 0.00000 0.00000 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.818264D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100702 6.703118 2 9 0 -1.707145 11.025973 3.033191 3 9 0 2.316918 9.183285 -0.078961 4 8 0 1.179271 8.317545 4.484320 5 7 0 1.080563 11.284225 4.983511 6 7 0 2.361954 11.070310 5.345134 7 7 0 2.167741 13.017923 4.215787 8 7 0 -0.478475 7.325594 6.511439 9 7 0 3.572280 4.011909 12.032581 10 6 0 2.969796 12.137024 4.863595 11 6 0 0.986134 12.441979 4.309053 12 6 0 0.046434 10.312770 5.238648 13 6 0 0.063908 9.133633 4.236210 14 6 0 -1.255961 8.316071 4.393501 15 6 0 -1.256754 7.085930 3.485358 16 6 0 -1.425135 7.892691 5.822010 17 6 0 -2.169905 7.374472 8.070361 18 6 0 -0.876117 7.028289 7.795048 19 6 0 2.818152 4.523521 11.316125 20 6 0 0.069868 6.386679 8.713197 21 6 0 -0.204437 6.282078 10.080703 22 6 0 0.690313 5.670434 10.936743 23 6 0 1.888758 5.153181 10.434660 24 6 0 2.176249 5.255882 9.071123 25 6 0 1.271750 5.867240 8.223108 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219474 9.178812 1.991254 28 6 0 1.313099 9.636225 0.689994 29 6 0 0.414745 10.538066 0.151303 30 6 0 -0.614915 11.000263 0.959062 31 6 0 -0.705587 10.541004 2.257558 32 1 0 4.028911 12.287461 4.991159 33 1 0 0.050748 12.814642 3.926043 34 1 0 1.005185 7.864195 5.326178 35 1 0 -2.084649 8.969937 4.122699 36 1 0 -2.727074 7.230751 8.979683 37 1 0 -1.118447 6.693172 10.485085 38 1 0 0.472217 5.595983 11.992054 39 1 0 3.102174 4.855625 8.684519 40 1 0 1.487675 5.941741 7.167859 41 1 0 1.940036 8.476320 2.378074 42 1 0 0.523898 10.870664 -0.869992 43 1 0 -1.342563 11.711126 0.596726 44 1 0 -0.908179 10.830487 5.204897 45 1 0 0.196281 9.918734 6.241035 46 1 0 -0.403621 6.452331 3.719984 47 1 0 -2.170072 6.510793 3.625973 48 1 0 -1.192572 7.383737 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380442 3.412002 5.618820 3.010004 0.000000 6 N 6.194130 4.680236 5.743143 3.117283 1.348515 7 N 7.487568 4.514548 5.759475 4.810690 2.185650 8 N 2.551247 5.225001 7.395851 2.800232 4.520611 9 N 9.329092 12.572129 13.229078 9.013392 10.429986 10 C 7.358569 5.143791 5.794798 4.235357 2.076258 11 C 6.300189 3.299492 5.625366 4.132672 1.343207 12 C 3.965927 2.906499 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789684 2.436925 3.823270 15 C 3.753548 3.991396 5.465748 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299314 17 C 1.712331 6.238645 9.477069 4.996604 5.948139 18 C 2.538659 6.272748 8.765814 4.104597 5.463179 19 C 8.172584 11.461552 12.321226 7.984616 9.424878 20 C 3.975885 7.546078 9.495909 4.779374 6.238431 21 C 4.689342 8.627288 10.862459 6.113696 7.256313 22 C 6.060637 9.843563 11.676117 6.991426 8.191942 23 C 6.749771 10.109497 11.267710 6.776659 8.243658 24 C 6.283674 9.210391 9.958329 5.604150 7.365461 25 C 4.971440 7.900732 9.000715 4.471138 6.314686 26 C 5.202098 2.364524 3.614915 2.348165 2.873062 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604808 29 C 7.737240 3.611890 2.346640 4.928514 4.934602 30 C 6.828644 2.344278 3.602020 4.779490 4.376239 31 C 5.526335 1.356437 4.054412 3.668097 3.342683 32 H 8.275938 6.190907 6.186513 4.913000 3.114369 33 H 6.216872 2.662087 5.861939 4.670023 2.126249 34 H 4.149040 4.755140 5.716308 0.971883 3.437980 35 H 2.842794 2.357290 6.088781 3.348068 4.014410 36 H 2.443360 7.127744 10.550511 6.053837 6.848222 37 H 4.411791 8.640049 11.384264 6.627765 7.495381 38 H 6.754910 10.700263 12.727178 8.017038 9.046870 39 H 7.106424 9.650919 9.805297 5.772704 7.688385 40 H 4.913497 7.290526 7.981958 3.597351 5.786126 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894438 43 H 7.263171 2.557091 4.498704 5.743642 5.029678 44 H 3.697290 2.322255 6.405754 3.345378 2.051825 45 H 3.621515 3.890922 6.706738 2.572183 2.056183 46 H 4.225625 4.805107 5.412155 2.562963 5.210230 47 H 3.540015 4.577394 6.403267 3.901180 5.932553 48 H 4.648216 3.725873 4.679935 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683943 0.000000 9 N 9.798360 12.007634 7.607374 0.000000 10 C 1.318799 1.356072 6.144577 10.852411 0.000000 11 C 2.201777 1.317803 5.759599 11.722078 2.082169 12 C 2.438614 3.586647 3.289187 9.914129 3.466210 13 C 3.203349 4.417492 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694655 6.888340 3.133739 10.287088 6.728804 16 C 4.966560 6.461943 1.301183 8.865992 6.184524 17 C 6.451653 8.094532 2.300774 7.744592 7.705957 18 C 5.729321 7.612614 1.376286 6.844229 7.034461 19 C 8.872502 11.090207 6.465630 1.159209 9.981160 20 C 6.207568 8.282582 2.455602 5.378171 7.503032 21 C 7.206882 9.241000 3.728763 4.819448 8.460163 22 C 7.951046 10.066759 4.867129 3.501042 9.159474 23 C 7.819182 10.030273 5.070980 2.586522 8.998859 24 C 6.908332 9.155525 4.228859 3.502371 8.104512 25 C 6.045098 8.245828 2.849543 4.821491 7.312994 26 C 3.636331 4.166633 4.412749 11.318214 4.269686 27 C 4.016408 4.537237 5.171994 11.535199 4.479396 28 C 4.982672 4.959587 6.514443 12.860447 5.139804 29 C 5.572323 5.073728 7.181166 13.918531 5.593805 30 C 5.301348 4.735017 6.659632 13.747455 5.421048 31 C 4.384416 4.269169 5.337223 12.509209 4.779869 32 H 2.094159 2.144465 6.873712 10.875426 1.077325 33 H 3.224622 2.146377 6.090484 12.474183 3.139906 34 H 3.481430 5.398650 1.973875 8.148983 4.725542 35 H 5.067365 5.871769 3.315077 10.915545 6.010556 36 H 7.338281 8.952390 3.340273 7.704738 8.571349 37 H 7.595500 9.492397 4.074234 5.620216 8.828952 38 H 8.815946 10.882570 5.825162 3.481569 9.991899 39 H 7.093780 9.352317 4.862517 3.484591 8.224096 40 H 5.512613 7.697374 2.492325 5.633413 6.774057 41 H 3.963615 4.904609 4.925248 10.761259 4.543014 42 H 6.484296 5.760042 8.249715 14.926873 6.360826 43 H 6.056523 5.208412 7.413728 14.635997 6.081447 44 H 3.281913 3.901859 3.765099 10.638834 4.106363 45 H 2.611303 4.194431 2.693101 8.934761 3.809270 46 H 5.622743 7.068572 2.925818 9.532194 6.708466 47 H 6.654620 7.842655 3.442573 10.482847 7.720390 48 H 5.887552 6.796171 4.133658 11.228715 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891817 2.504385 1.499503 2.477732 17 C 7.056036 4.643744 4.773393 3.903999 4.683946 18 C 6.702849 4.263109 4.240454 3.656937 4.326850 19 C 10.731138 8.839318 8.886179 8.882824 9.191937 20 C 7.543387 5.242827 5.252543 4.913263 5.438675 21 C 8.524892 6.305150 6.508569 6.130832 6.726970 22 C 9.479853 7.377950 7.568572 7.321298 7.830571 23 C 9.563700 7.550765 7.589128 7.509243 7.869089 24 C 8.702509 6.692988 6.547925 6.559342 6.807008 25 C 7.656931 5.492826 5.293728 5.201153 5.506797 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009351 3.634206 2.525313 3.555684 3.569903 28 C 4.590942 4.769948 3.793247 4.696683 4.574080 29 C 4.608498 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702779 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892529 34 H 4.689458 2.631042 1.919767 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922096 5.584491 5.823322 4.937121 5.689501 37 H 8.696057 6.479470 6.811919 6.305562 7.012101 38 H 10.303411 8.248507 8.534331 8.253696 8.807563 39 H 9.009722 7.140868 6.878944 7.027152 7.141834 40 H 7.118806 4.990483 4.561782 4.567499 4.733062 41 H 4.512766 3.891164 2.721137 3.781801 3.657694 42 H 5.431869 6.152618 5.413148 6.115407 6.038544 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664883 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398662 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195843 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534545 10.544227 7.368997 28 C 6.072513 8.468569 7.878819 11.887791 8.745111 29 C 6.522276 8.910680 8.509506 12.907531 9.521502 30 C 5.827668 8.132339 7.910468 12.688691 9.048796 31 C 4.498514 6.779369 6.559882 11.431731 7.715895 32 H 7.053434 8.487890 7.718807 10.087115 8.021647 33 H 5.477090 7.190419 7.022119 11.446157 8.014732 34 H 2.480547 4.225111 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933659 37 H 4.824642 2.720409 2.721640 4.571085 2.155369 38 H 6.851588 5.052079 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970449 9.581587 13.930229 10.590080 43 H 6.472314 8.680224 8.600138 13.560189 9.809271 44 H 3.046098 4.663355 4.600719 9.539941 5.745622 45 H 2.628578 3.926645 3.452487 7.857421 4.313117 46 H 2.745294 4.784964 4.142599 8.473576 5.016043 47 H 2.699472 4.527530 4.395828 9.379236 5.559909 48 H 3.427650 5.714224 5.375811 10.151169 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005372 7.893696 6.682502 27 C 8.709637 9.623435 9.377886 8.150419 7.057283 28 C 10.086557 11.005055 10.741861 9.496091 8.423465 29 C 10.820805 11.836195 11.701159 10.515111 9.365100 30 C 10.277845 11.387046 11.412436 10.324439 9.092513 31 C 8.921391 10.049839 10.130364 9.091874 7.832096 32 H 8.938082 9.501645 9.225503 8.337959 7.698484 33 H 8.978828 10.029889 10.219509 9.387462 8.259661 34 H 5.154783 6.032427 5.850374 4.711613 3.528610 35 H 6.801294 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266798 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291198 9.093164 8.715186 7.431280 6.435707 42 H 11.895517 12.902290 12.741570 11.536109 10.405672 43 H 10.987070 12.146543 12.256958 11.219074 9.957275 44 H 6.704981 7.876255 8.210060 7.452357 6.204475 45 H 5.303668 6.351519 6.569739 5.802746 4.636793 46 H 6.366115 7.340959 7.213159 6.059860 4.840178 47 H 6.751265 7.895275 8.042104 7.079192 5.778750 48 H 7.782362 8.869581 8.853195 7.735887 6.466297 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736262 6.288624 6.283297 33 H 3.376230 4.281189 4.708276 4.423115 3.540912 34 H 3.182158 3.591080 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036203 36 H 7.235173 8.258833 9.530386 9.937286 9.110478 37 H 8.322759 9.153657 10.512743 11.131978 10.466599 38 H 10.034769 10.649463 12.031924 12.830856 12.333492 39 H 8.112820 8.187448 9.485112 10.598499 10.547797 40 H 5.856744 6.111285 7.459385 8.456326 8.280018 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359965 3.613397 4.718595 5.486204 5.324567 47 H 3.996694 4.612988 5.524561 5.913843 5.448510 48 H 2.664250 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368468 5.232423 0.000000 35 H 2.801574 7.009693 4.402312 3.495440 0.000000 36 H 7.760874 9.333915 8.027168 5.261094 5.198825 37 H 9.092220 9.379477 9.047676 5.700475 6.826211 38 H 10.981843 10.316903 10.832692 7.061355 8.935764 39 H 9.387674 8.350565 9.762184 4.972656 8.039956 40 H 7.076347 7.173846 7.733750 2.705626 5.586096 41 H 3.358089 5.071135 4.978619 3.152771 4.414233 42 H 3.376666 6.974634 5.196621 6.903841 5.945103 43 H 2.129151 6.963903 3.774044 6.532880 4.527393 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254260 46 H 4.352829 7.437201 6.381842 2.560850 3.053911 47 H 4.501098 8.582600 6.690336 3.847681 2.510263 48 H 3.199828 7.603752 5.766096 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846330 10.142951 7.364187 5.437901 42 H 10.992447 12.210099 13.901697 11.580884 9.477880 43 H 9.605446 11.090975 13.059169 11.496346 9.191074 44 H 5.524083 6.711332 8.681649 7.993102 5.787329 45 H 4.824050 5.490421 7.199760 6.328499 4.282893 46 H 5.802483 6.807024 8.362271 6.283843 3.965545 47 H 5.430544 6.941656 8.820991 7.491665 5.123270 48 H 6.718710 8.074666 9.859146 7.989112 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374904 6.438155 6.187994 4.650569 4.327994 47 H 4.723720 6.817599 6.074913 4.769185 4.904308 48 H 3.318259 5.105218 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191064712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792637633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3129 456. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000003822 0.000001202 2 9 0.000002227 0.000003258 0.000001489 3 9 -0.000001370 -0.000001128 -0.000000672 4 8 -0.000000644 -0.000000843 -0.000000425 5 7 0.000003214 -0.000000735 0.000000301 6 7 0.000003348 -0.000002635 -0.000000055 7 7 0.000005152 -0.000002111 0.000000441 8 7 -0.000001049 0.000000701 0.000000185 9 7 -0.000003107 -0.000005866 -0.000002501 10 6 0.000004423 -0.000003175 -0.000000193 11 6 0.000004645 -0.000000459 0.000000762 12 6 0.000002161 0.000000352 0.000000581 13 6 0.000000307 0.000000715 0.000000251 14 6 -0.000000680 0.000002324 0.000000566 15 6 -0.000002660 0.000002561 0.000000264 16 6 -0.000000759 0.000002245 0.000000473 17 6 -0.000000242 0.000002481 0.000000689 18 6 -0.000000967 0.000000899 0.000000260 19 6 -0.000002490 -0.000004902 -0.000001830 20 6 -0.000001472 -0.000000473 -0.000000518 21 6 -0.000000989 -0.000000506 -0.000000555 22 6 -0.000001675 -0.000001810 -0.000000819 23 6 -0.000002385 -0.000003237 -0.000001583 24 6 -0.000002663 -0.000003254 -0.000001866 25 6 -0.000002438 -0.000001836 -0.000001027 26 6 0.000000262 0.000000933 0.000000355 27 6 -0.000000587 -0.000000245 -0.000000155 28 6 -0.000000581 0.000000035 -0.000000114 29 6 0.000000391 0.000001298 0.000000501 30 6 0.000001350 0.000002370 0.000001096 31 6 0.000001350 0.000002152 0.000000899 32 1 0.000004642 -0.000004636 -0.000000525 33 1 0.000004927 0.000000742 0.000001265 34 1 -0.000000910 -0.000000833 -0.000000435 35 1 0.000000015 0.000003457 0.000001112 36 1 -0.000000222 0.000003025 0.000000885 37 1 -0.000000285 0.000000509 0.000000128 38 1 -0.000001082 -0.000001924 -0.000000781 39 1 -0.000003332 -0.000004400 -0.000002074 40 1 -0.000002581 -0.000001919 -0.000001128 41 1 -0.000001304 -0.000001275 -0.000000668 42 1 0.000000429 0.000001406 0.000000542 43 1 0.000002116 0.000003422 0.000001520 44 1 0.000002869 0.000001674 0.000001112 45 1 0.000002119 -0.000000031 0.000000441 46 1 -0.000003365 0.000001400 -0.000000234 47 1 -0.000003341 0.000003696 0.000000503 48 1 -0.000002702 0.000002754 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000058 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00221 0.00326 0.00363 0.00649 Eigenvalues --- 0.00870 0.01155 0.01413 0.01689 0.01790 Eigenvalues --- 0.01853 0.01883 0.01933 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02240 0.02243 Eigenvalues --- 0.02253 0.02261 0.02268 0.02281 0.02290 Eigenvalues --- 0.02301 0.02312 0.02321 0.02337 0.02525 Eigenvalues --- 0.02562 0.02651 0.02823 0.03806 0.04572 Eigenvalues --- 0.04987 0.05051 0.05443 0.05454 0.05601 Eigenvalues --- 0.05708 0.05928 0.06046 0.06519 0.06899 Eigenvalues --- 0.07650 0.08115 0.08309 0.09619 0.12857 Eigenvalues --- 0.15381 0.15606 0.15875 0.15909 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16039 0.16087 0.16174 0.16704 0.17517 Eigenvalues --- 0.19075 0.19376 0.21317 0.22048 0.22197 Eigenvalues --- 0.22846 0.22922 0.23252 0.23881 0.24148 Eigenvalues --- 0.24586 0.24630 0.24861 0.24990 0.25018 Eigenvalues --- 0.25107 0.25643 0.25791 0.26099 0.27082 Eigenvalues --- 0.29524 0.30035 0.30797 0.31341 0.32760 Eigenvalues --- 0.33390 0.34136 0.34672 0.34958 0.35033 Eigenvalues --- 0.35094 0.35194 0.35344 0.35862 0.35951 Eigenvalues --- 0.35964 0.36005 0.36032 0.36062 0.36163 Eigenvalues --- 0.36443 0.36485 0.36571 0.36893 0.38445 Eigenvalues --- 0.39345 0.40566 0.41541 0.42478 0.42912 Eigenvalues --- 0.43240 0.44007 0.46129 0.46245 0.46942 Eigenvalues --- 0.47249 0.47496 0.47793 0.48129 0.48456 Eigenvalues --- 0.48840 0.49470 0.50297 0.51935 0.52894 Eigenvalues --- 0.53481 0.53887 0.54762 0.55857 0.60365 Eigenvalues --- 0.63767 0.67544 1.28809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.82001173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35454332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.546231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901590 8.100625 6.703091 2 9 0 -1.707117 11.026008 3.033228 3 9 0 2.316867 9.183268 -0.078994 4 8 0 1.179258 8.317503 4.484292 5 7 0 1.080611 11.284189 4.983503 6 7 0 2.362011 11.070238 5.345074 7 7 0 2.167795 13.017886 4.215787 8 7 0 -0.478476 7.325609 6.511445 9 7 0 3.572302 4.012014 12.032632 10 6 0 2.969857 12.136953 4.863540 11 6 0 0.986179 12.441966 4.309086 12 6 0 0.046472 10.312747 5.238653 13 6 0 0.063909 9.133618 4.236204 14 6 0 -1.255973 8.316081 4.393503 15 6 0 -1.256805 7.085952 3.485344 16 6 0 -1.425142 7.892685 5.822008 17 6 0 -2.169936 7.374401 8.070336 18 6 0 -0.876131 7.028268 7.795042 19 6 0 2.818168 4.523603 11.316164 20 6 0 0.069861 6.386682 8.713201 21 6 0 -0.204504 6.281978 10.080687 22 6 0 0.690252 5.670360 10.936738 23 6 0 1.888767 5.153235 10.434687 24 6 0 2.176318 5.256038 9.071170 25 6 0 1.271811 5.867369 8.223144 26 6 0 0.189267 9.631600 2.808898 27 6 0 1.219449 9.178796 1.991234 28 6 0 1.313067 9.636221 0.689979 29 6 0 0.414725 10.538086 0.151308 30 6 0 -0.614915 11.000296 0.959084 31 6 0 -0.705579 10.541027 2.257577 32 1 0 4.028980 12.287364 4.991066 33 1 0 0.050786 12.814656 3.926119 34 1 0 1.005181 7.864168 5.326159 35 1 0 -2.084651 8.969967 4.122720 36 1 0 -2.727117 7.230654 8.979647 37 1 0 -1.118571 6.692968 10.485047 38 1 0 0.472107 5.595829 11.992034 39 1 0 3.102296 4.855881 8.684590 40 1 0 1.487785 5.941947 7.167912 41 1 0 1.940000 8.476283 2.378036 42 1 0 0.523872 10.870693 -0.869985 43 1 0 -1.342552 11.711180 0.596766 44 1 0 -0.908133 10.830480 5.204921 45 1 0 0.196329 9.918703 6.241035 46 1 0 -0.403679 6.452335 3.719945 47 1 0 -2.170131 6.510829 3.625968 48 1 0 -1.192638 7.383773 2.440333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842781 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650100 4.215773 4.781975 0.000000 5 N 5.380520 3.411988 5.618815 3.010012 0.000000 6 N 6.194216 4.680213 5.743101 3.117275 1.348515 7 N 7.487644 4.514529 5.759485 4.810707 2.185649 8 N 2.551247 5.224989 7.395859 2.800230 4.520588 9 N 9.329095 12.572098 13.229114 9.013397 10.429921 10 C 7.358654 5.143766 5.794764 4.235359 2.076257 11 C 6.300259 3.299484 5.625397 4.132695 1.343207 12 C 3.965998 2.906495 5.891331 2.415215 1.441612 13 C 3.993343 2.857416 4.868185 1.404135 2.493410 14 C 2.844060 3.065548 5.789683 2.436923 3.823270 15 C 3.753502 3.991395 5.465745 2.906719 5.033209 16 C 1.731891 4.204107 7.105636 2.958522 4.299325 17 C 1.712331 6.238661 9.477076 4.996624 5.948196 18 C 2.538659 6.272746 8.765826 4.104609 5.463191 19 C 8.172586 11.461523 12.321259 7.984622 9.424820 20 C 3.975885 7.546065 9.495927 4.779384 6.238417 21 C 4.689339 8.627303 10.862501 6.113739 7.256371 22 C 6.060634 9.843568 11.676162 6.991463 8.191976 23 C 6.749772 10.109473 11.267738 6.776666 8.243610 24 C 6.283678 9.210340 9.958333 5.604119 7.365338 25 C 4.971445 7.900683 9.000713 4.471101 6.314568 26 C 5.202117 2.364523 3.614915 2.348164 2.873057 27 C 6.351929 3.614240 2.343116 2.637949 3.661370 28 C 7.501927 4.067412 1.343168 4.019171 4.604801 29 C 7.737250 3.611889 2.346640 4.928514 4.934591 30 C 6.828660 2.344278 3.602020 4.779490 4.376226 31 C 5.526357 1.356436 4.054412 3.668096 3.342670 32 H 8.276027 6.190878 6.186458 4.912997 3.114369 33 H 6.216928 2.662094 5.862000 4.670053 2.126248 34 H 4.149061 4.755137 5.716313 0.971883 3.437972 35 H 2.842791 2.357293 6.088782 3.348066 4.014407 36 H 2.443357 7.127763 10.550519 6.053860 6.848292 37 H 4.411785 8.640095 11.384322 6.627835 7.495512 38 H 6.754905 10.700283 12.727237 8.017092 9.046945 39 H 7.106430 9.650846 9.805284 5.772643 7.688199 40 H 4.913508 7.290451 7.981928 3.597259 5.785929 41 H 6.502939 4.497981 2.584348 2.245051 3.925729 42 H 8.761196 4.498501 2.586098 5.967964 5.894427 43 H 7.263189 2.557091 4.498704 5.743642 5.029663 44 H 3.697363 2.322252 6.405755 3.345379 2.051825 45 H 3.621602 3.890920 6.706736 2.572185 2.056185 46 H 4.225587 4.805104 5.412144 2.562961 5.210232 47 H 3.539940 4.577397 6.403266 3.901179 5.932554 48 H 4.648172 3.725868 4.679938 3.267340 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842627 6.683923 0.000000 9 N 9.798304 12.007557 7.607379 0.000000 10 C 1.318799 1.356072 6.144560 10.852347 0.000000 11 C 2.201777 1.317803 5.759576 11.722000 2.082170 12 C 2.438614 3.586648 3.289159 9.914074 3.466210 13 C 3.203336 4.417498 2.956315 9.966139 4.225884 14 C 4.645501 5.818999 2.463984 10.009671 5.716435 15 C 5.694643 6.888344 3.133771 10.287152 6.728796 16 C 4.966572 6.461953 1.301183 8.865997 6.184536 17 C 6.451730 8.094590 2.300773 7.744593 7.706031 18 C 5.729348 7.612626 1.376286 6.844231 7.034485 19 C 8.872454 11.090140 6.465635 1.159209 9.981106 20 C 6.207571 8.282568 2.455603 5.378174 7.503032 21 C 7.206974 9.241067 3.728769 4.819449 8.460256 22 C 7.951112 10.066800 4.867134 3.501043 9.159539 23 C 7.819146 10.030220 5.070983 2.586523 8.998819 24 C 6.908198 9.155387 4.228859 3.502373 8.104372 25 C 6.044971 8.245702 2.849540 4.821493 7.312864 26 C 3.636301 4.166635 4.412746 11.318212 4.269663 27 C 4.016372 4.537247 5.171997 11.535216 4.479370 28 C 4.982630 4.959591 6.514447 12.860467 5.139769 29 C 5.572281 5.073722 7.181167 13.918541 5.593765 30 C 5.301310 4.735003 6.659629 13.747448 5.421010 31 C 4.384383 4.269157 5.337217 12.509195 4.779838 32 H 2.094159 2.144465 6.873698 10.875367 1.077325 33 H 3.224622 2.146378 6.090457 12.474098 3.139906 34 H 3.481413 5.398650 1.973875 8.148986 4.725533 35 H 5.067356 5.871764 3.315075 10.915545 6.010546 36 H 7.338375 8.952462 3.340273 7.704741 8.571442 37 H 7.595675 9.492546 4.074245 5.620215 8.829131 38 H 8.816063 10.882660 5.825169 3.481569 9.992021 39 H 7.093563 9.352103 4.862514 3.484594 8.223866 40 H 5.512384 7.697166 2.492318 5.633414 6.773829 41 H 3.963585 4.904628 4.925256 10.761288 4.542998 42 H 6.484253 5.760035 8.249717 14.926886 6.360783 43 H 6.056486 5.208391 7.413723 14.635982 6.081407 44 H 3.281916 3.901855 3.765068 10.638769 4.106363 45 H 2.611314 4.194431 2.693068 8.934694 3.809276 46 H 5.622732 7.068579 2.925863 9.532279 6.708460 47 H 6.654611 7.842658 3.442607 10.482920 7.720384 48 H 5.887536 6.796174 4.133686 11.228784 6.766905 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435267 1.547757 0.000000 14 C 4.696520 2.529292 1.560513 0.000000 15 C 5.864845 3.896771 2.549709 1.529042 0.000000 16 C 5.366504 2.891825 2.504388 1.499503 2.477731 17 C 7.056081 4.643789 4.773413 3.903997 4.683926 18 C 6.702851 4.263112 4.240460 3.656940 4.326863 19 C 10.731068 8.839267 8.886170 8.882835 9.191996 20 C 7.543364 5.242807 5.252542 4.913269 5.438705 21 C 8.524938 6.305188 6.508600 6.130842 6.726980 22 C 9.479874 7.377967 7.568594 7.321309 7.830595 23 C 9.563642 7.550721 7.589120 7.509254 7.869141 24 C 8.702381 6.692887 6.547885 6.559349 6.807082 25 C 7.656812 5.492725 5.293685 5.201157 5.506868 26 C 3.283868 2.527461 1.516873 2.516005 3.004833 27 C 4.009380 3.634205 2.525312 3.555683 3.569900 28 C 4.590969 4.769946 3.793247 4.696682 4.574077 29 C 4.608518 5.105631 4.333819 5.071958 5.082031 30 C 3.983017 4.384616 3.832076 4.405814 4.702776 31 C 3.268685 3.082938 2.547131 3.132969 3.707938 32 H 3.122121 4.452054 5.122277 6.637688 7.567127 33 H 1.077275 2.825299 3.694099 4.707786 5.892549 34 H 4.689460 2.631030 1.919765 2.487346 3.018410 35 H 4.638913 2.755005 2.157770 1.089770 2.154319 36 H 7.922151 5.584544 5.823345 4.937118 5.689474 37 H 8.696175 6.479567 6.811980 6.305576 7.012089 38 H 10.303473 8.248554 8.534370 8.253709 8.807575 39 H 9.009533 7.140724 6.878878 7.027156 7.141928 40 H 7.118619 4.990322 4.561699 4.567501 4.733162 41 H 4.512800 3.891166 2.721138 3.781800 3.657692 42 H 5.431888 6.152615 5.413148 6.115407 6.038540 43 H 4.442787 5.043026 4.676266 5.094056 5.453803 44 H 2.643450 1.086488 2.182342 2.664882 4.135215 45 H 3.274622 1.087427 2.157136 2.844460 4.210689 46 H 6.176931 4.172756 2.770279 2.157229 1.088271 47 H 6.753320 4.687074 3.498907 2.164192 1.088442 48 H 5.815909 4.236139 2.804643 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222948 1.367306 0.000000 19 C 7.716357 6.598760 5.685024 0.000000 20 C 3.586374 2.530920 1.466134 4.218966 0.000000 21 C 4.713882 3.016260 2.496438 3.708752 1.398663 22 C 5.964402 4.393256 3.764004 2.446843 2.417048 23 C 6.305822 5.195845 4.257714 1.427315 2.791652 24 C 5.520822 4.937514 3.753231 2.447127 2.417366 25 C 4.140159 3.760334 2.478832 3.709947 1.398043 26 C 3.835227 6.192214 5.724861 10.265298 6.738290 27 C 4.829365 7.190219 6.534555 10.544242 7.369009 28 C 6.072514 8.468578 7.878828 11.887810 8.745123 29 C 6.522277 8.910689 8.509513 12.907540 9.521508 30 C 5.827670 8.132349 7.910472 12.688685 9.048795 31 C 4.498517 6.779382 6.559884 11.431719 7.715891 32 H 7.053447 8.487972 7.718840 10.087067 8.021656 33 H 5.477094 7.190446 7.022110 11.446080 8.014698 34 H 2.480554 4.225132 3.214567 7.094114 3.811803 35 H 2.117325 4.258729 4.326276 9.775144 5.691028 36 H 3.479096 1.076085 2.206898 6.598305 2.933661 37 H 4.824650 2.720396 2.721641 4.571084 2.155369 38 H 6.851593 5.052071 4.635123 2.666547 3.396762 39 H 6.157455 5.875090 4.619355 2.667643 3.397033 40 H 3.755260 4.030535 2.676095 4.581443 2.143879 41 H 4.850331 7.106897 6.274655 9.812492 6.928071 42 H 7.579575 9.970456 9.581594 13.930240 10.590087 43 H 6.472316 8.680234 8.600139 13.560176 9.809267 44 H 3.046102 4.663393 4.600714 9.539881 5.745594 45 H 2.628592 3.926706 3.452495 7.857359 4.313093 46 H 2.745299 4.784952 4.142624 8.473657 5.016090 47 H 2.699468 4.527490 4.395835 9.379303 5.559939 48 H 3.427648 5.714204 5.375823 10.151233 6.475876 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015855 9.055617 9.005371 7.893666 6.682469 27 C 8.709675 9.623472 9.377900 8.150406 7.057265 28 C 10.086594 11.005091 10.741877 9.496082 8.423451 29 C 10.820836 11.836224 11.701167 10.515094 9.365081 30 C 10.277870 11.387066 11.412431 10.324409 9.092483 31 C 8.921414 10.049855 10.130353 9.091837 7.832059 32 H 8.938193 9.501730 9.225471 8.337815 7.698354 33 H 8.978851 10.029889 10.219442 9.387340 8.259547 34 H 5.154823 6.032460 5.850379 4.711582 3.528572 35 H 6.801295 8.063395 8.378330 7.512409 6.140475 36 H 2.911331 4.235934 5.266801 5.286885 4.292116 37 H 1.080711 2.126404 3.378963 3.862655 3.392895 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385812 3.861848 3.384475 2.137041 1.079686 41 H 8.291243 9.093209 8.715211 7.431277 6.435697 42 H 11.895548 12.902320 12.741581 11.536096 10.405655 43 H 10.987090 12.146556 12.256947 11.219039 9.957242 44 H 6.705003 7.876256 8.210007 7.452257 6.204378 45 H 5.303712 6.351536 6.569684 5.802626 4.636671 46 H 6.366140 7.341000 7.213233 6.059960 4.840274 47 H 6.751257 7.895286 8.042162 7.079290 5.778844 48 H 7.782376 8.869609 8.853251 7.735963 6.466366 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153478 5.153218 5.736210 6.288567 6.283246 33 H 3.376271 4.281242 4.708334 4.423169 3.540954 34 H 3.182159 3.591084 4.972840 5.854705 5.615279 35 H 2.708245 3.937501 4.875664 4.947524 4.036205 36 H 7.235190 8.258846 9.530395 9.937296 9.110490 37 H 8.322816 9.153717 10.512800 11.132031 10.466648 38 H 10.034810 10.649514 12.031975 12.830900 12.333526 39 H 8.112767 8.187412 9.485083 10.598463 10.547746 40 H 5.856679 6.111234 7.459343 8.456281 8.279962 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862817 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259336 45 H 3.444131 4.433400 5.669314 6.125039 5.452244 46 H 3.359958 3.613388 4.718585 5.486194 5.324559 47 H 3.996695 4.612987 5.524561 5.913843 5.448512 48 H 2.664250 3.040059 3.796817 4.215797 3.950583 31 32 33 34 35 31 C 0.000000 32 H 5.739139 0.000000 33 H 2.919848 4.151888 0.000000 34 H 4.416840 5.368456 5.232430 0.000000 35 H 2.801576 7.009682 4.402316 3.495443 0.000000 36 H 7.760889 9.334020 8.027201 5.261117 5.198818 37 H 9.092271 9.379679 9.047762 5.700540 6.826218 38 H 10.981875 10.317050 10.832726 7.061403 8.935766 39 H 9.387614 8.350318 9.762011 4.972599 8.039949 40 H 7.076282 7.173608 7.733583 2.705529 5.586089 41 H 3.358089 5.071105 4.978672 3.152777 4.414234 42 H 3.376666 6.974573 5.196675 6.903844 5.945104 43 H 2.129151 6.963851 3.774076 6.532879 4.527396 44 H 2.968442 5.152023 2.547904 3.531923 2.452929 45 H 4.131424 4.675703 3.710332 2.390053 3.254263 46 H 4.352823 7.437189 6.381864 2.560875 3.053911 47 H 4.501100 8.582589 6.690352 3.847698 2.510265 48 H 3.199825 7.603732 5.766122 3.659123 2.478331 36 37 38 39 40 36 H 0.000000 37 H 2.267765 0.000000 38 H 4.688514 2.450506 0.000000 39 H 6.301480 4.942898 4.290058 0.000000 40 H 4.765348 4.284916 4.942019 2.467083 0.000000 41 H 8.180148 8.846394 10.143011 7.364161 5.437855 42 H 10.992455 12.210150 13.901741 11.580853 9.477840 43 H 9.605458 11.091020 13.059197 11.496291 9.191018 44 H 5.524129 6.711410 8.681678 7.992964 5.787185 45 H 4.824120 5.490534 7.199811 6.328331 4.282703 46 H 5.802466 6.807025 8.362300 6.283966 3.965678 47 H 5.430494 6.941608 8.820981 7.491795 5.123411 48 H 6.718682 8.074659 9.859164 7.989208 5.622591 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241534 4.711629 0.000000 45 H 4.477021 7.181934 6.118733 1.767684 0.000000 46 H 3.374895 6.438144 6.187987 4.650568 4.328003 47 H 4.723718 6.817599 6.074915 4.769184 4.904315 48 H 3.318264 5.105215 4.706130 4.427604 4.774979 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3188299404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2789872444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000006 -0.000033 0.000037 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000109 0.000004138 0.000001425 2 9 0.000002174 0.000003269 0.000001532 3 9 -0.000001642 -0.000001017 -0.000000504 4 8 -0.000000404 -0.000000878 -0.000000267 5 7 0.000002831 -0.000001113 0.000001240 6 7 0.000003303 -0.000002720 -0.000000730 7 7 0.000005169 -0.000002022 0.000000763 8 7 -0.000001010 0.000000959 -0.000000334 9 7 -0.000003102 -0.000005892 -0.000002564 10 6 0.000004289 -0.000002812 -0.000000018 11 6 0.000004935 -0.000001137 -0.000000139 12 6 0.000002421 0.000000800 0.000000685 13 6 0.000000019 0.000000622 0.000000552 14 6 -0.000000425 0.000002579 0.000000613 15 6 -0.000002830 0.000002516 0.000000249 16 6 -0.000000978 0.000001835 0.000000732 17 6 -0.000000798 0.000002486 0.000000764 18 6 -0.000000996 0.000001107 -0.000000046 19 6 -0.000003274 -0.000004368 -0.000002443 20 6 -0.000001444 -0.000000533 -0.000000299 21 6 -0.000000971 -0.000000574 0.000000048 22 6 -0.000001325 -0.000001890 -0.000001024 23 6 -0.000001924 -0.000003503 -0.000001286 24 6 -0.000002942 -0.000003274 -0.000001469 25 6 -0.000001756 -0.000002220 -0.000001194 26 6 0.000000551 0.000000765 0.000000324 27 6 -0.000000503 -0.000000397 -0.000000063 28 6 -0.000000299 -0.000000034 -0.000000561 29 6 0.000000546 0.000001235 0.000000535 30 6 0.000001220 0.000002470 0.000001169 31 6 0.000001059 0.000002293 0.000000664 32 1 0.000004658 -0.000004663 -0.000000492 33 1 0.000004902 0.000001032 0.000001281 34 1 -0.000000962 -0.000000763 -0.000000601 35 1 0.000000009 0.000003408 0.000001060 36 1 -0.000000209 0.000002890 0.000000961 37 1 -0.000000272 0.000000593 0.000000115 38 1 -0.000001126 -0.000001850 -0.000000824 39 1 -0.000003399 -0.000004392 -0.000002121 40 1 -0.000002634 -0.000001944 -0.000001158 41 1 -0.000001397 -0.000001171 -0.000000587 42 1 0.000000479 0.000001398 0.000000499 43 1 0.000002086 0.000003426 0.000001544 44 1 0.000002865 0.000001626 0.000001170 45 1 0.000002140 -0.000000144 0.000000347 46 1 -0.000003307 0.000001420 -0.000000242 47 1 -0.000003231 0.000003788 0.000000508 48 1 -0.000002607 0.000002657 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005892 RMS 0.000002053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000122 Search for a local minimum. Step number 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= 7.50D-11 DEPred=-4.55D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00211 0.00282 0.00349 0.00647 Eigenvalues --- 0.00865 0.01153 0.01411 0.01689 0.01790 Eigenvalues --- 0.01852 0.01880 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02242 Eigenvalues --- 0.02252 0.02260 0.02270 0.02281 0.02292 Eigenvalues --- 0.02303 0.02311 0.02322 0.02337 0.02504 Eigenvalues --- 0.02566 0.02650 0.02808 0.03807 0.04570 Eigenvalues --- 0.04954 0.05024 0.05413 0.05458 0.05599 Eigenvalues --- 0.05708 0.05963 0.05975 0.06521 0.06825 Eigenvalues --- 0.07604 0.07859 0.08303 0.09625 0.12852 Eigenvalues --- 0.15283 0.15575 0.15866 0.15906 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16038 0.16084 0.16169 0.16721 0.17528 Eigenvalues --- 0.19098 0.19389 0.21168 0.22049 0.22236 Eigenvalues --- 0.22833 0.22881 0.23165 0.23885 0.24144 Eigenvalues --- 0.24575 0.24620 0.24806 0.24989 0.25017 Eigenvalues --- 0.25095 0.25634 0.25782 0.25981 0.27119 Eigenvalues --- 0.29520 0.29970 0.30793 0.31296 0.32689 Eigenvalues --- 0.33455 0.34215 0.34609 0.34957 0.35039 Eigenvalues --- 0.35089 0.35172 0.35347 0.35857 0.35951 Eigenvalues --- 0.35957 0.36003 0.36032 0.36060 0.36165 Eigenvalues --- 0.36435 0.36486 0.36558 0.36886 0.38489 Eigenvalues --- 0.39352 0.40602 0.41374 0.42473 0.42942 Eigenvalues --- 0.43366 0.43976 0.46133 0.46281 0.46908 Eigenvalues --- 0.47198 0.47455 0.47701 0.48140 0.48437 Eigenvalues --- 0.48839 0.49501 0.50187 0.51921 0.52783 Eigenvalues --- 0.53431 0.53877 0.54755 0.55844 0.60370 Eigenvalues --- 0.63780 0.67574 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.94458818D-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: 0.42359 0.57641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 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-0.00000 -0.00000 0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 -0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 0.00000 -0.00000 -3.13403 D107 -3.11814 -0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.066331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100679 6.703112 2 9 0 -1.707135 11.025987 3.033203 3 9 0 2.316895 9.183271 -0.078974 4 8 0 1.179266 8.317533 4.484312 5 7 0 1.080583 11.284214 4.983507 6 7 0 2.361975 11.070286 5.345118 7 7 0 2.167769 13.017905 4.215781 8 7 0 -0.478477 7.325602 6.511443 9 7 0 3.572290 4.011945 12.032595 10 6 0 2.969822 12.136997 4.863578 11 6 0 0.986158 12.441972 4.309056 12 6 0 0.046448 10.312766 5.238649 13 6 0 0.063907 9.133631 4.236209 14 6 0 -1.255966 8.316078 4.393504 15 6 0 -1.256773 7.085941 3.485357 16 6 0 -1.425138 7.892693 5.822012 17 6 0 -2.169917 7.374448 8.070354 18 6 0 -0.876123 7.028283 7.795048 19 6 0 2.818159 4.523549 11.316137 20 6 0 0.069865 6.386680 8.713200 21 6 0 -0.204469 6.282024 10.080695 22 6 0 0.690284 5.670389 10.936738 23 6 0 1.888762 5.153199 10.434668 24 6 0 2.176282 5.255955 9.071142 25 6 0 1.271780 5.867303 8.223123 26 6 0 0.189269 9.631602 2.808900 27 6 0 1.219463 9.178804 1.991247 28 6 0 1.313084 9.636218 0.689988 29 6 0 0.414735 10.538068 0.151303 30 6 0 -0.614917 11.000272 0.959067 31 6 0 -0.705585 10.541012 2.257563 32 1 0 4.028940 12.287424 4.991133 33 1 0 0.050772 12.814644 3.926055 34 1 0 1.005181 7.864188 5.326173 35 1 0 -2.084650 8.969951 4.122708 36 1 0 -2.727090 7.230718 8.979672 37 1 0 -1.118506 6.693066 10.485068 38 1 0 0.472163 5.595896 11.992042 39 1 0 3.102233 4.855747 8.684548 40 1 0 1.487728 5.941845 7.167883 41 1 0 1.940020 8.476304 2.378061 42 1 0 0.523886 10.870667 -0.869993 43 1 0 -1.342561 11.711142 0.596737 44 1 0 -0.908162 10.830490 5.204904 45 1 0 0.196298 9.918728 6.241035 46 1 0 -0.403642 6.452336 3.719974 47 1 0 -2.170094 6.510809 3.625976 48 1 0 -1.192597 7.383751 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380471 3.411999 5.618820 3.010004 0.000000 6 N 6.194160 4.680232 5.743138 3.117281 1.348515 7 N 7.487598 4.514544 5.759477 4.810691 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520604 9 N 9.329094 12.572119 13.229087 9.013392 10.429964 10 C 7.358600 5.143787 5.794794 4.235356 2.076258 11 C 6.300218 3.299490 5.625371 4.132674 1.343207 12 C 3.965954 2.906498 5.891333 2.415213 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789682 2.436925 3.823270 15 C 3.753531 3.991395 5.465744 2.906719 5.033208 16 C 1.731890 4.204106 7.105634 2.958522 4.299319 17 C 1.712331 6.238654 9.477071 4.996612 5.948163 18 C 2.538659 6.272750 8.765817 4.104602 5.463186 19 C 8.172585 11.461544 12.321235 7.984618 9.424859 20 C 3.975885 7.546076 9.495914 4.779378 6.238429 21 C 4.689341 8.627302 10.862476 6.113716 7.256348 22 C 6.060636 9.843573 11.676135 6.991443 8.191967 23 C 6.749772 10.109491 11.267717 6.776661 8.243643 24 C 6.283677 9.210370 9.958323 5.604133 7.365407 25 C 4.971443 7.900711 9.000707 4.471118 6.314633 26 C 5.202105 2.364523 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661374 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737244 3.611890 2.346640 4.928514 4.934601 30 C 6.828651 2.344278 3.602020 4.779490 4.376238 31 C 5.526344 1.356436 4.054412 3.668097 3.342681 32 H 8.275969 6.190902 6.186506 4.912998 3.114369 33 H 6.216899 2.662088 5.861949 4.670028 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437976 35 H 2.842794 2.357292 6.088780 3.348067 4.014410 36 H 2.443359 7.127754 10.550513 6.053846 6.848251 37 H 4.411789 8.640080 11.384291 6.627799 7.495452 38 H 6.754908 10.700282 12.727204 8.017063 9.046916 39 H 7.106427 9.650885 9.805281 5.772672 7.688300 40 H 4.913503 7.290489 7.981935 3.597304 5.786032 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263179 2.557091 4.498704 5.743642 5.029676 44 H 3.697320 2.322254 6.405755 3.345379 2.051825 45 H 3.621546 3.890921 6.706739 2.572183 2.056183 46 H 4.225611 4.805105 5.412147 2.562962 5.210229 47 H 3.539987 4.577396 6.403264 3.901180 5.932553 48 H 4.648201 3.725871 4.679933 3.267337 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683935 0.000000 9 N 9.798336 12.007606 7.607375 0.000000 10 C 1.318799 1.356072 6.144570 10.852385 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586648 3.289179 9.914112 3.466210 13 C 3.203346 4.417492 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694652 6.888339 3.133749 10.287108 6.728802 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451680 8.094558 2.300774 7.744593 7.705985 18 C 5.729330 7.612621 1.376286 6.844230 7.034470 19 C 8.872482 11.090183 6.465632 1.159209 9.981138 20 C 6.207569 8.282580 2.455603 5.378172 7.503032 21 C 7.206926 9.241041 3.728766 4.819449 8.460210 22 C 7.951079 10.066789 4.867132 3.501043 9.159508 23 C 7.819167 10.030255 5.070981 2.586523 8.998843 24 C 6.908269 9.155462 4.228858 3.502372 8.104446 25 C 6.045037 8.245769 2.849541 4.821491 7.312931 26 C 3.636326 4.166632 4.412748 11.318213 4.269682 27 C 4.016403 4.537239 5.171994 11.535203 4.479392 28 C 4.982666 4.959588 6.514444 12.860452 5.139799 29 C 5.572317 5.073727 7.181166 13.918533 5.593799 30 C 5.301342 4.735015 6.659631 13.747452 5.421042 31 C 4.384410 4.269166 5.337221 12.509204 4.779864 32 H 2.094159 2.144465 6.873705 10.875398 1.077325 33 H 3.224622 2.146377 6.090477 12.474157 3.139906 34 H 3.481424 5.398647 1.973874 8.148983 4.725538 35 H 5.067363 5.871768 3.315076 10.915545 6.010554 36 H 7.338314 8.952421 3.340273 7.704741 8.571384 37 H 7.595584 9.492479 4.074241 5.620215 8.829041 38 H 8.816004 10.882625 5.825166 3.481570 9.991962 39 H 7.093678 9.352215 4.862514 3.484592 8.223986 40 H 5.512503 7.697271 2.492320 5.633413 6.773945 41 H 3.963611 4.904612 4.925250 10.761266 4.543012 42 H 6.484290 5.760041 8.249715 14.926876 6.360820 43 H 6.056517 5.208408 7.413727 14.635992 6.081441 44 H 3.281914 3.901858 3.765091 10.638815 4.106363 45 H 2.611305 4.194431 2.693091 8.934740 3.809271 46 H 5.622740 7.068570 2.925832 9.532220 6.708463 47 H 6.654618 7.842655 3.442583 10.482869 7.720388 48 H 5.887550 6.796171 4.133667 11.228737 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643763 4.773401 3.903998 4.683937 18 C 6.702854 4.263114 4.240457 3.656938 4.326853 19 C 10.731115 8.839303 8.886177 8.882827 9.191955 20 C 7.543383 5.242824 5.252544 4.913265 5.438683 21 C 8.524926 6.305177 6.508587 6.130838 6.726969 22 C 9.479876 7.377968 7.568585 7.321303 7.830575 23 C 9.563683 7.550753 7.589125 7.509247 7.869105 24 C 8.702454 6.692946 6.547906 6.559343 6.807034 25 C 7.656878 5.492783 5.293707 5.201152 5.506822 26 C 3.283851 2.527462 1.516873 2.516004 3.004834 27 C 4.009356 3.634206 2.525313 3.555683 3.569900 28 C 4.590946 4.769948 3.793247 4.696682 4.574076 29 C 4.608501 5.105633 4.333819 5.071957 5.082031 30 C 3.983009 4.384619 3.832076 4.405813 4.702776 31 C 3.268679 3.082941 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689456 2.631039 1.919767 2.487341 3.018396 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922123 5.584513 5.823331 4.937120 5.689490 37 H 8.696129 6.479526 6.811952 6.305571 7.012092 38 H 10.303457 8.248540 8.534353 8.253702 8.807562 39 H 9.009634 7.140805 6.878912 7.027151 7.141868 40 H 7.118715 4.990409 4.561740 4.567496 4.733101 41 H 4.512772 3.891165 2.721138 3.781799 3.657691 42 H 5.431872 6.152618 5.413148 6.115406 6.038540 43 H 4.442786 5.043029 4.676267 5.094055 5.453803 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157135 2.844455 4.210684 46 H 6.176917 4.172754 2.770279 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195845 4.257713 1.427314 2.791651 24 C 5.520821 4.937513 3.753230 2.447126 2.417365 25 C 4.140158 3.760332 2.478832 3.709946 1.398044 26 C 3.835226 6.192205 5.724858 10.265299 6.738289 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072513 8.468572 7.878822 11.887796 8.745114 29 C 6.522276 8.910684 8.509509 12.907533 9.521504 30 C 5.827669 8.132344 7.910471 12.688689 9.048797 31 C 4.498516 6.779376 6.559884 11.431728 7.715895 32 H 7.053438 8.487918 7.718817 10.087092 8.021648 33 H 5.477094 7.190439 7.022123 11.446135 8.014726 34 H 2.480549 4.225118 3.214558 7.094112 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824648 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396762 39 H 6.157454 5.875087 4.619354 2.667642 3.397033 40 H 3.755259 4.030530 2.676093 4.581443 2.143879 41 H 4.850328 7.106888 6.274645 9.812472 6.928058 42 H 7.579574 9.970452 9.581590 13.930231 10.590082 43 H 6.472315 8.680229 8.600140 13.560185 9.809271 44 H 3.046102 4.663374 4.600723 9.539923 5.745618 45 H 2.628583 3.926670 3.452494 7.857402 4.313113 46 H 2.745296 4.784958 4.142606 8.473601 5.016057 47 H 2.699470 4.527512 4.395827 9.379256 5.559916 48 H 3.427649 5.714216 5.375814 10.151189 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015842 9.055605 9.005372 7.893680 6.682484 27 C 8.709655 9.623451 9.377890 8.150408 7.057270 28 C 10.086574 11.005071 10.741865 9.496081 8.423453 29 C 10.820821 11.836209 11.701161 10.515099 9.365087 30 C 10.277861 11.387059 11.412435 10.324423 9.092497 31 C 8.921407 10.049851 10.130361 9.091856 7.832078 32 H 8.938133 9.501684 9.225487 8.337888 7.698419 33 H 8.978857 10.029907 10.219491 9.387412 8.259613 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801297 8.063397 8.378332 7.512410 6.140476 36 H 2.911338 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291216 9.093182 8.715192 7.431271 6.435696 42 H 11.895533 12.902305 12.741573 11.536098 10.405660 43 H 10.987085 12.146554 12.256955 11.219056 9.957258 44 H 6.705003 7.876268 8.210046 7.452317 6.204435 45 H 5.303699 6.351538 6.569723 5.802697 4.636742 46 H 6.366118 7.340968 7.213182 6.059896 4.840213 47 H 6.751253 7.895271 8.042121 7.079228 5.778785 48 H 7.782363 8.869587 8.853212 7.735913 6.466322 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153504 5.153252 5.736255 6.288616 6.283289 33 H 3.376237 4.281198 4.708286 4.423124 3.540919 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235180 8.258838 9.530389 9.937290 9.110484 37 H 8.322790 9.153687 10.512772 11.132007 10.466628 38 H 10.034792 10.649487 12.031948 12.830879 12.333513 39 H 8.112792 8.187424 9.485091 10.598476 10.547769 40 H 5.856709 6.111254 7.459358 8.456298 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359961 3.613391 4.718588 5.486198 5.324562 47 H 3.996694 4.612985 5.524558 5.913841 5.448510 48 H 2.664249 3.040055 3.796814 4.215796 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416840 5.368462 5.232423 0.000000 35 H 2.801574 7.009691 4.402314 3.495440 0.000000 36 H 7.760882 9.333952 8.027191 5.261102 5.198823 37 H 9.092251 9.379572 9.047739 5.700507 6.826219 38 H 10.981864 10.316973 10.832730 7.061378 8.935768 39 H 9.387643 8.350445 9.762106 4.972627 8.039951 40 H 7.076313 7.173728 7.733670 2.705577 5.586090 41 H 3.358089 5.071131 4.978628 3.152772 4.414233 42 H 3.376666 6.974626 5.196630 6.903842 5.945102 43 H 2.129151 6.963895 3.774049 6.532879 4.527394 44 H 2.968443 5.152021 2.547916 3.531931 2.452933 45 H 4.131426 4.675695 3.710342 2.390063 3.254260 46 H 4.352826 7.437197 6.381844 2.560857 3.053911 47 H 4.501098 8.582597 6.690339 3.847685 2.510264 48 H 3.199826 7.603749 5.766100 3.659107 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688522 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180139 8.846360 10.142976 7.364166 5.437871 42 H 10.992451 12.210127 13.901720 11.580862 9.477854 43 H 9.605453 11.091004 13.059189 11.496317 9.191043 44 H 5.524105 6.711383 8.681677 7.993043 5.787264 45 H 4.824078 5.490485 7.199796 6.328427 4.282807 46 H 5.802475 6.807017 8.362274 6.283888 3.965597 47 H 5.430523 6.941628 8.820977 7.491716 5.123328 48 H 6.718699 8.074660 9.859148 7.989146 5.622532 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374897 6.438148 6.187990 4.650569 4.327996 47 H 4.723717 6.817597 6.074913 4.769186 4.904310 48 H 3.318259 5.105215 4.706133 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189139996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2790712956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000021 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2384 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000019 0.000003826 0.000001237 2 9 0.000002215 0.000003263 0.000001491 3 9 -0.000001470 -0.000001074 -0.000000609 4 8 -0.000000678 -0.000000832 -0.000000363 5 7 0.000003419 -0.000000885 0.000000527 6 7 0.000003163 -0.000002565 -0.000000268 7 7 0.000005316 -0.000001979 0.000000458 8 7 -0.000001109 0.000000878 -0.000000183 9 7 -0.000003125 -0.000005859 -0.000002503 10 6 0.000004365 -0.000003257 -0.000000118 11 6 0.000004555 -0.000000591 0.000000730 12 6 0.000002289 0.000000474 0.000000582 13 6 0.000000252 0.000000619 0.000000281 14 6 -0.000000720 0.000002338 0.000000631 15 6 -0.000002674 0.000002575 0.000000300 16 6 -0.000000615 0.000002083 0.000000624 17 6 -0.000000632 0.000002589 0.000000747 18 6 -0.000000985 0.000000990 -0.000000024 19 6 -0.000002959 -0.000004579 -0.000002291 20 6 -0.000001363 -0.000000551 -0.000000366 21 6 -0.000001014 -0.000000547 -0.000000176 22 6 -0.000001204 -0.000001985 -0.000000976 23 6 -0.000002207 -0.000003353 -0.000001432 24 6 -0.000002761 -0.000003336 -0.000001352 25 6 -0.000002102 -0.000002002 -0.000001137 26 6 0.000000426 0.000000819 0.000000335 27 6 -0.000000566 -0.000000237 -0.000000211 28 6 -0.000000446 -0.000000071 -0.000000096 29 6 0.000000441 0.000001282 0.000000468 30 6 0.000001316 0.000002433 0.000000996 31 6 0.000001204 0.000002211 0.000000996 32 1 0.000004645 -0.000004620 -0.000000529 33 1 0.000004843 0.000000804 0.000001227 34 1 -0.000000895 -0.000000811 -0.000000473 35 1 0.000000039 0.000003451 0.000001101 36 1 -0.000000213 0.000002985 0.000000938 37 1 -0.000000319 0.000000576 0.000000097 38 1 -0.000001110 -0.000001873 -0.000000856 39 1 -0.000003436 -0.000004368 -0.000002099 40 1 -0.000002645 -0.000001908 -0.000001171 41 1 -0.000001343 -0.000001237 -0.000000669 42 1 0.000000432 0.000001416 0.000000523 43 1 0.000002102 0.000003433 0.000001523 44 1 0.000002820 0.000001672 0.000001109 45 1 0.000002108 -0.000000038 0.000000418 46 1 -0.000003367 0.000001396 -0.000000244 47 1 -0.000003323 0.000003705 0.000000492 48 1 -0.000002687 0.000002742 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000043 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= -3.77D-11 DEPred=-6.07D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00217 0.00299 0.00347 0.00648 Eigenvalues --- 0.00866 0.01154 0.01407 0.01690 0.01791 Eigenvalues --- 0.01853 0.01884 0.01933 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02238 0.02242 Eigenvalues --- 0.02252 0.02261 0.02269 0.02281 0.02291 Eigenvalues --- 0.02302 0.02311 0.02322 0.02339 0.02522 Eigenvalues --- 0.02563 0.02664 0.02808 0.03806 0.04572 Eigenvalues --- 0.04973 0.05040 0.05437 0.05454 0.05600 Eigenvalues --- 0.05708 0.05950 0.06151 0.06518 0.06914 Eigenvalues --- 0.07653 0.08066 0.08333 0.09636 0.12862 Eigenvalues --- 0.15371 0.15599 0.15883 0.15905 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16017 Eigenvalues --- 0.16044 0.16101 0.16178 0.16719 0.17535 Eigenvalues --- 0.19123 0.19358 0.21285 0.22050 0.22232 Eigenvalues --- 0.22848 0.22932 0.23246 0.23883 0.24143 Eigenvalues --- 0.24593 0.24621 0.24910 0.24991 0.25024 Eigenvalues --- 0.25118 0.25643 0.25780 0.26124 0.27106 Eigenvalues --- 0.29535 0.30041 0.30804 0.31393 0.32729 Eigenvalues --- 0.33372 0.34152 0.34674 0.34959 0.35041 Eigenvalues --- 0.35091 0.35205 0.35347 0.35861 0.35950 Eigenvalues --- 0.35952 0.36003 0.36034 0.36065 0.36171 Eigenvalues --- 0.36441 0.36489 0.36589 0.36833 0.38427 Eigenvalues --- 0.39326 0.40643 0.41494 0.42531 0.42946 Eigenvalues --- 0.43359 0.44011 0.46135 0.46239 0.46932 Eigenvalues --- 0.47198 0.47425 0.47698 0.48168 0.48556 Eigenvalues --- 0.48845 0.49515 0.50227 0.51913 0.52796 Eigenvalues --- 0.53424 0.53909 0.54799 0.55878 0.60369 Eigenvalues --- 0.63878 0.67523 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.39212855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86232 0.13768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 -0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 -0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 -0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 -0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 -0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 0.00000 -0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 -0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92935 A43 2.10614 0.00000 -0.00000 0.00000 0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 0.00000 2.09567 A59 2.09377 0.00000 -0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 -0.00000 0.00000 0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 -0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 -0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 -0.00000 0.00000 0.00000 2.06906 A73 2.07445 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0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.475646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100669 6.703108 2 9 0 -1.707131 11.025991 3.033208 3 9 0 2.316893 9.183273 -0.078977 4 8 0 1.179264 8.317526 4.484308 5 7 0 1.080587 11.284208 4.983507 6 7 0 2.361982 11.070276 5.345105 7 7 0 2.167768 13.017904 4.215785 8 7 0 -0.478478 7.325601 6.511442 9 7 0 3.572292 4.011961 12.032602 10 6 0 2.969826 12.136990 4.863569 11 6 0 0.986157 12.441971 4.309065 12 6 0 0.046453 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255968 8.316077 4.393502 15 6 0 -1.256778 7.085941 3.485353 16 6 0 -1.425140 7.892690 5.822010 17 6 0 -2.169921 7.374439 8.070350 18 6 0 -0.876125 7.028279 7.795046 19 6 0 2.818161 4.523561 11.316142 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204472 6.282024 10.080695 22 6 0 0.690282 5.670393 10.936739 23 6 0 1.888763 5.153207 10.434671 24 6 0 2.176284 5.255962 9.071145 25 6 0 1.271781 5.867307 8.223125 26 6 0 0.189269 9.631601 2.808900 27 6 0 1.219461 9.178802 1.991245 28 6 0 1.313083 9.636221 0.689987 29 6 0 0.414736 10.538074 0.151305 30 6 0 -0.614914 11.000278 0.959072 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028945 12.287415 4.991116 33 1 0 0.050768 12.814648 3.926075 34 1 0 1.005181 7.864181 5.326169 35 1 0 -2.084650 8.969952 4.122709 36 1 0 -2.727095 7.230706 8.979667 37 1 0 -1.118511 6.693063 10.485066 38 1 0 0.472161 5.595899 11.992042 39 1 0 3.102237 4.855758 8.684553 40 1 0 1.487731 5.941849 7.167885 41 1 0 1.940017 8.476301 2.378057 42 1 0 0.523887 10.870676 -0.869989 43 1 0 -1.342556 11.711152 0.596745 44 1 0 -0.908157 10.830485 5.204910 45 1 0 0.196305 9.918719 6.241035 46 1 0 -0.403649 6.452334 3.719969 47 1 0 -2.170100 6.510811 3.625972 48 1 0 -1.192602 7.383753 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380478 3.411995 5.618818 3.010007 0.000000 6 N 6.194170 4.680225 5.743124 3.117279 1.348515 7 N 7.487603 4.514538 5.759480 4.810697 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520601 9 N 9.329093 12.572112 13.229090 9.013391 10.429953 10 C 7.358608 5.143779 5.794784 4.235358 2.076258 11 C 6.300222 3.299487 5.625379 4.132681 1.343207 12 C 3.965960 2.906498 5.891332 2.415213 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823270 15 C 3.753528 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958522 4.299319 17 C 1.712331 6.238654 9.477072 4.996614 5.948167 18 C 2.538659 6.272747 8.765819 4.104603 5.463186 19 C 8.172585 11.461537 12.321238 7.984616 9.424848 20 C 3.975885 7.546073 9.495916 4.779378 6.238425 21 C 4.689341 8.627298 10.862479 6.113717 7.256345 22 C 6.060636 9.843567 11.676137 6.991444 8.191962 23 C 6.749772 10.109485 11.267720 6.776660 8.243635 24 C 6.283677 9.210365 9.958326 5.604132 7.365398 25 C 4.971443 7.900707 9.000710 4.471117 6.314626 26 C 5.202107 2.364524 3.614915 2.348165 2.873060 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828652 2.344278 3.602020 4.779490 4.376233 31 C 5.526346 1.356437 4.054412 3.668097 3.342677 32 H 8.275979 6.190893 6.186490 4.912999 3.114369 33 H 6.216899 2.662089 5.861966 4.670036 2.126249 34 H 4.149050 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127755 10.550515 6.053848 6.848256 37 H 4.411788 8.640076 11.384293 6.627801 7.495451 38 H 6.754908 10.700276 12.727206 8.017064 9.046911 39 H 7.106428 9.650880 9.805284 5.772670 7.688288 40 H 4.913504 7.290486 7.981938 3.597301 5.786024 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761194 4.498501 2.586097 5.967964 5.894433 43 H 7.263181 2.557091 4.498704 5.743642 5.029671 44 H 3.697323 2.322255 6.405756 3.345379 2.051825 45 H 3.621556 3.890921 6.706737 2.572182 2.056183 46 H 4.225607 4.805106 5.412149 2.562961 5.210230 47 H 3.539982 4.577396 6.403265 3.901179 5.932553 48 H 4.648198 3.725873 4.679933 3.267336 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683934 0.000000 9 N 9.798330 12.007595 7.607376 0.000000 10 C 1.318799 1.356071 6.144570 10.852378 0.000000 11 C 2.201777 1.317803 5.759588 11.722039 2.082169 12 C 2.438614 3.586648 3.289174 9.914100 3.466210 13 C 3.203343 4.417495 2.956319 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694649 6.888341 3.133752 10.287115 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184531 17 C 6.451690 8.094561 2.300774 7.744593 7.705993 18 C 5.729335 7.612621 1.376286 6.844230 7.034473 19 C 8.872477 11.090173 6.465632 1.159209 9.981132 20 C 6.207570 8.282577 2.455603 5.378172 7.503033 21 C 7.206930 9.241037 3.728767 4.819448 8.460212 22 C 7.951081 10.066783 4.867132 3.501042 9.159509 23 C 7.819164 10.030247 5.070982 2.586522 8.998839 24 C 6.908263 9.155454 4.228859 3.502371 8.104440 25 C 6.045033 8.245763 2.849542 4.821491 7.312927 26 C 3.636317 4.166633 4.412747 11.318210 4.269676 27 C 4.016392 4.537242 5.171994 11.535203 4.479385 28 C 4.982653 4.959589 6.514444 12.860452 5.139789 29 C 5.572304 5.073724 7.181166 13.918532 5.593786 30 C 5.301330 4.735010 6.659630 13.747449 5.421030 31 C 4.384400 4.269163 5.337220 12.509200 4.779855 32 H 2.094159 2.144465 6.873706 10.875394 1.077325 33 H 3.224622 2.146377 6.090472 12.474141 3.139906 34 H 3.481424 5.398650 1.973874 8.148982 4.725540 35 H 5.067361 5.871767 3.315076 10.915544 6.010552 36 H 7.338327 8.952426 3.340273 7.704740 8.571394 37 H 7.595592 9.492477 4.074241 5.620215 8.829047 38 H 8.816007 10.882620 5.825166 3.481569 9.991963 39 H 7.093668 9.352206 4.862515 3.484591 8.223977 40 H 5.512495 7.697266 2.492321 5.633413 6.773939 41 H 3.963602 4.904618 4.925250 10.761268 4.543008 42 H 6.484276 5.760038 8.249716 14.926875 6.360806 43 H 6.056505 5.208400 7.413726 14.635987 6.081428 44 H 3.281914 3.901857 3.765084 10.638800 4.106363 45 H 2.611308 4.194431 2.693086 8.934726 3.809272 46 H 5.622737 7.068574 2.925836 9.532230 6.708463 47 H 6.654615 7.842656 3.442587 10.482879 7.720387 48 H 5.887544 6.796172 4.133670 11.228744 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891822 2.504387 1.499503 2.477731 17 C 7.056059 4.643766 4.773403 3.903998 4.683936 18 C 6.702851 4.263111 4.240457 3.656938 4.326855 19 C 10.731103 8.839292 8.886173 8.882828 9.191962 20 C 7.543377 5.242818 5.252542 4.913266 5.438687 21 C 8.524920 6.305171 6.508586 6.130838 6.726973 22 C 9.479867 7.377961 7.568583 7.321303 7.830580 23 C 9.563672 7.550743 7.589123 7.509248 7.869112 24 C 8.702444 6.692936 6.547903 6.559344 6.807042 25 C 7.656870 5.492774 5.293705 5.201154 5.506829 26 C 3.283855 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634206 2.525313 3.555683 3.569900 28 C 4.590952 4.769947 3.793247 4.696683 4.574077 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567134 33 H 1.077275 2.825299 3.694086 4.707780 5.892537 34 H 4.689459 2.631037 1.919766 2.487342 3.018397 35 H 4.638912 2.755006 2.157771 1.089770 2.154319 36 H 7.922124 5.584517 5.823333 4.937120 5.689488 37 H 8.696123 6.479523 6.811952 6.305570 7.012093 38 H 10.303447 8.248533 8.534351 8.253702 8.807566 39 H 9.009624 7.140793 6.878908 7.027152 7.141877 40 H 7.118709 4.990400 4.561737 4.567498 4.733109 41 H 4.512780 3.891165 2.721137 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844457 4.210685 46 H 6.176921 4.172754 2.770279 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369002 28 C 6.072514 8.468573 7.878823 11.887796 8.745115 29 C 6.522276 8.910685 8.509509 12.907532 9.521504 30 C 5.827670 8.132345 7.910470 12.688686 9.048795 31 C 4.498516 6.779376 6.559883 11.431724 7.715893 32 H 7.053441 8.487929 7.718823 10.087089 8.021652 33 H 5.477093 7.190434 7.022117 11.446120 8.014717 34 H 2.480550 4.225121 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676094 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812474 6.928060 42 H 7.579575 9.970453 9.581590 13.930231 10.590083 43 H 6.472315 8.680230 8.600139 13.560181 9.809270 44 H 3.046099 4.663373 4.600717 9.539910 5.745609 45 H 2.628586 3.926676 3.452492 7.857389 4.313106 46 H 2.745295 4.784957 4.142608 8.473610 5.016062 47 H 2.699470 4.527511 4.395830 9.379266 5.559922 48 H 3.427649 5.714215 5.375815 10.151195 6.475858 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055604 9.005370 7.893679 6.682483 27 C 8.709656 9.623452 9.377890 8.150409 7.057270 28 C 10.086575 11.005072 10.741866 9.496083 8.423454 29 C 10.820821 11.836209 11.701161 10.515099 9.365088 30 C 10.277859 11.387057 11.412433 10.324422 9.092496 31 C 8.921404 10.049848 10.130358 9.091853 7.832076 32 H 8.938140 9.501689 9.225486 8.337884 7.698417 33 H 8.978845 10.029894 10.219478 9.387401 8.259604 34 H 5.154803 6.032443 5.850375 4.711596 3.528588 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291219 9.093184 8.715194 7.431274 6.435698 42 H 11.895533 12.902305 12.741573 11.536099 10.405661 43 H 10.987082 12.146551 12.256952 11.219054 9.957257 44 H 6.704994 7.876257 8.210033 7.452305 6.204425 45 H 5.303693 6.351530 6.569711 5.802684 4.636731 46 H 6.366122 7.340974 7.213190 6.059905 4.840221 47 H 6.751258 7.895278 8.042130 7.079239 5.778795 48 H 7.782367 8.869592 8.853219 7.735920 6.466328 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153496 5.153241 5.736240 6.288599 6.283273 33 H 3.376248 4.281213 4.708302 4.423138 3.540929 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235182 8.258840 9.530390 9.937292 9.110485 37 H 8.322789 9.153688 10.512773 11.132006 10.466626 38 H 10.034790 10.649488 12.031949 12.830878 12.333510 39 H 8.112790 8.187425 9.485092 10.598476 10.547768 40 H 5.856708 6.111255 7.459359 8.456299 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359962 3.613392 4.718590 5.486200 5.324564 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739160 0.000000 33 H 2.919828 4.151888 0.000000 34 H 4.416840 5.368464 5.232427 0.000000 35 H 2.801574 7.009689 4.402313 3.495441 0.000000 36 H 7.760882 9.333966 8.027187 5.261104 5.198823 37 H 9.092249 9.379582 9.047727 5.700508 6.826217 38 H 10.981861 10.316979 10.832715 7.061379 8.935767 39 H 9.387641 8.350436 9.762095 4.972625 8.039952 40 H 7.076311 7.173722 7.733664 2.705574 5.586092 41 H 3.358089 5.071123 4.978642 3.152773 4.414232 42 H 3.376667 6.974607 5.196644 6.903842 5.945103 43 H 2.129151 6.963879 3.774056 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452932 45 H 4.131425 4.675697 3.710340 2.390060 3.254262 46 H 4.352827 7.437196 6.381851 2.560858 3.053911 47 H 4.501098 8.582595 6.690342 3.847686 2.510264 48 H 3.199827 7.603743 5.766108 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180140 8.846362 10.142979 7.364168 5.437872 42 H 10.992452 12.210127 13.901719 11.580863 9.477856 43 H 9.605453 11.091001 13.059185 11.496315 9.191043 44 H 5.524105 6.711375 8.681666 7.993031 5.787254 45 H 4.824085 5.490482 7.199788 6.328412 4.282795 46 H 5.802473 6.807020 8.362280 6.283899 3.965607 47 H 5.430520 6.941630 8.820983 7.491728 5.123339 48 H 6.718697 8.074661 9.859152 7.989155 5.622540 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374898 6.438150 6.187992 4.650568 4.327996 47 H 4.723717 6.817598 6.074915 4.769185 4.904311 48 H 3.318258 5.105217 4.706135 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190768147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792341094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000010 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2395 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000003840 0.000001195 2 9 0.000002238 0.000003230 0.000001474 3 9 -0.000001426 -0.000001097 -0.000000630 4 8 -0.000000636 -0.000000869 -0.000000398 5 7 0.000003352 -0.000000832 0.000000443 6 7 0.000003179 -0.000002540 -0.000000153 7 7 0.000005279 -0.000001988 0.000000373 8 7 -0.000001124 0.000000742 0.000000020 9 7 -0.000003086 -0.000005908 -0.000002486 10 6 0.000004418 -0.000003257 -0.000000099 11 6 0.000004489 -0.000000627 0.000000750 12 6 0.000002225 0.000000488 0.000000596 13 6 0.000000217 0.000000718 0.000000298 14 6 -0.000000687 0.000002324 0.000000573 15 6 -0.000002660 0.000002536 0.000000270 16 6 -0.000000681 0.000002209 0.000000575 17 6 -0.000000372 0.000002567 0.000000713 18 6 -0.000000945 0.000000924 0.000000137 19 6 -0.000002736 -0.000004710 -0.000002055 20 6 -0.000001425 -0.000000504 -0.000000471 21 6 -0.000001010 -0.000000486 -0.000000352 22 6 -0.000001459 -0.000001871 -0.000000868 23 6 -0.000002281 -0.000003315 -0.000001483 24 6 -0.000002733 -0.000003299 -0.000001672 25 6 -0.000002279 -0.000001937 -0.000001105 26 6 0.000000342 0.000000864 0.000000341 27 6 -0.000000602 -0.000000221 -0.000000165 28 6 -0.000000512 0.000000016 -0.000000172 29 6 0.000000405 0.000001269 0.000000523 30 6 0.000001336 0.000002390 0.000001061 31 6 0.000001294 0.000002186 0.000000930 32 1 0.000004656 -0.000004625 -0.000000523 33 1 0.000004917 0.000000791 0.000001238 34 1 -0.000000896 -0.000000820 -0.000000458 35 1 0.000000036 0.000003442 0.000001111 36 1 -0.000000215 0.000002992 0.000000921 37 1 -0.000000291 0.000000558 0.000000104 38 1 -0.000001095 -0.000001878 -0.000000822 39 1 -0.000003388 -0.000004411 -0.000002100 40 1 -0.000002632 -0.000001933 -0.000001140 41 1 -0.000001313 -0.000001266 -0.000000654 42 1 0.000000428 0.000001409 0.000000538 43 1 0.000002106 0.000003424 0.000001516 44 1 0.000002910 0.000001647 0.000001126 45 1 0.000002099 -0.000000022 0.000000398 46 1 -0.000003377 0.000001404 -0.000000245 47 1 -0.000003335 0.000003704 0.000000496 48 1 -0.000002691 0.000002745 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= -1.46D-11 DEPred=-2.48D-12 R= 5.88D+00 Trust test= 5.88D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00211 0.00289 0.00348 0.00645 Eigenvalues --- 0.00866 0.01154 0.01409 0.01689 0.01792 Eigenvalues --- 0.01851 0.01877 0.01934 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02237 0.02242 Eigenvalues --- 0.02252 0.02260 0.02270 0.02281 0.02291 Eigenvalues --- 0.02302 0.02311 0.02322 0.02337 0.02509 Eigenvalues --- 0.02566 0.02651 0.02814 0.03806 0.04571 Eigenvalues --- 0.04956 0.05031 0.05414 0.05454 0.05598 Eigenvalues --- 0.05708 0.05958 0.06019 0.06520 0.06858 Eigenvalues --- 0.07647 0.07921 0.08313 0.09626 0.12856 Eigenvalues --- 0.15295 0.15597 0.15864 0.15904 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16017 Eigenvalues --- 0.16041 0.16097 0.16171 0.16713 0.17521 Eigenvalues --- 0.19093 0.19363 0.21273 0.22049 0.22255 Eigenvalues --- 0.22865 0.22893 0.23204 0.23883 0.24149 Eigenvalues --- 0.24587 0.24622 0.24894 0.24988 0.25023 Eigenvalues --- 0.25120 0.25630 0.25778 0.26022 0.27115 Eigenvalues --- 0.29532 0.30001 0.30795 0.31295 0.32701 Eigenvalues --- 0.33431 0.34213 0.34633 0.34958 0.35038 Eigenvalues --- 0.35089 0.35196 0.35346 0.35858 0.35951 Eigenvalues --- 0.35954 0.36003 0.36034 0.36061 0.36164 Eigenvalues --- 0.36440 0.36489 0.36585 0.36869 0.38448 Eigenvalues --- 0.39363 0.40640 0.41444 0.42514 0.42940 Eigenvalues --- 0.43315 0.43986 0.46131 0.46256 0.46919 Eigenvalues --- 0.47200 0.47441 0.47700 0.48163 0.48479 Eigenvalues --- 0.48843 0.49507 0.50219 0.51872 0.52711 Eigenvalues --- 0.53429 0.53887 0.54774 0.55875 0.60375 Eigenvalues --- 0.63812 0.67530 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.05428868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87955905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.849288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901561 8.100696 6.703118 2 9 0 -1.707143 11.025977 3.033193 3 9 0 2.316911 9.183278 -0.078964 4 8 0 1.179269 8.317544 4.484320 5 7 0 1.080569 11.284223 4.983510 6 7 0 2.361959 11.070305 5.345135 7 7 0 2.167754 13.017915 4.215783 8 7 0 -0.478476 7.325598 6.511441 9 7 0 3.572284 4.011917 12.032582 10 6 0 2.969805 12.137016 4.863595 11 6 0 0.986145 12.441975 4.309049 12 6 0 0.046437 10.312772 5.238648 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255963 8.316075 4.393503 15 6 0 -1.256759 7.085934 3.485360 16 6 0 -1.425137 7.892694 5.822011 17 6 0 -2.169909 7.374465 8.070360 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818155 4.523528 11.316126 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204447 6.282059 10.080700 22 6 0 0.690304 5.670416 10.936741 23 6 0 1.888760 5.153185 10.434661 24 6 0 2.176260 5.255906 9.071128 25 6 0 1.271761 5.867262 8.223112 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178809 1.991253 28 6 0 1.313094 9.636221 0.689993 29 6 0 0.414741 10.538064 0.151302 30 6 0 -0.614917 11.000263 0.959062 31 6 0 -0.705588 10.541006 2.257558 32 1 0 4.028920 12.287450 4.991160 33 1 0 0.050761 12.814641 3.926036 34 1 0 1.005183 7.864196 5.326178 35 1 0 -2.084650 8.969942 4.122702 36 1 0 -2.727079 7.230740 8.979681 37 1 0 -1.118466 6.693135 10.485079 38 1 0 0.472199 5.595950 11.992049 39 1 0 3.102194 4.855667 8.684527 40 1 0 1.487693 5.941778 7.167866 41 1 0 1.940030 8.476316 2.378072 42 1 0 0.523894 10.870661 -0.869994 43 1 0 -1.342564 11.711128 0.596727 44 1 0 -0.908175 10.830492 5.204897 45 1 0 0.196283 9.918736 6.241035 46 1 0 -0.403627 6.452334 3.719984 47 1 0 -2.170078 6.510799 3.625975 48 1 0 -1.192578 7.383741 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380451 3.412004 5.618821 3.010002 0.000000 6 N 6.194137 4.680239 5.743148 3.117282 1.348515 7 N 7.487578 4.514550 5.759473 4.810686 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520609 9 N 9.329093 12.572128 13.229077 9.013391 10.429980 10 C 7.358577 5.143795 5.794801 4.235355 2.076258 11 C 6.300201 3.299494 5.625362 4.132668 1.343207 12 C 3.965935 2.906499 5.891333 2.415213 1.441611 13 C 3.993318 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753543 3.991395 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996606 5.948147 18 C 2.538659 6.272750 8.765814 4.104598 5.463182 19 C 8.172584 11.461551 12.321225 7.984616 9.424873 20 C 3.975885 7.546079 9.495909 4.779375 6.238431 21 C 4.689342 8.627295 10.862463 6.113702 7.256326 22 C 6.060637 9.843569 11.676121 6.991431 8.191952 23 C 6.749771 10.109497 11.267709 6.776659 8.243655 24 C 6.283675 9.210385 9.958323 5.604144 7.365443 25 C 4.971441 7.900726 9.000709 4.471130 6.314669 26 C 5.202101 2.364524 3.614915 2.348164 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934604 30 C 6.828647 2.344278 3.602020 4.779490 4.376241 31 C 5.526338 1.356437 4.054412 3.668097 3.342685 32 H 8.275946 6.190911 6.186519 4.912998 3.114369 33 H 6.216885 2.662088 5.861933 4.670020 2.126249 34 H 4.149042 4.755140 5.716307 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127750 10.550511 6.053839 6.848232 37 H 4.411790 8.640063 11.384272 6.627776 7.495406 38 H 6.754910 10.700272 12.727185 8.017046 9.046888 39 H 7.106425 9.650908 9.805287 5.772692 7.688357 40 H 4.913499 7.290513 7.981947 3.597334 5.786093 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894440 43 H 7.263175 2.557091 4.498704 5.743642 5.029680 44 H 3.697301 2.322254 6.405754 3.345379 2.051825 45 H 3.621523 3.890921 6.706739 2.572183 2.056182 46 H 4.225620 4.805107 5.412152 2.562963 5.210229 47 H 3.540007 4.577394 6.403264 3.901180 5.932553 48 H 4.648213 3.725873 4.679932 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683940 0.000000 9 N 9.798350 12.007625 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852400 0.000000 11 C 2.201777 1.317803 5.759597 11.722072 2.082169 12 C 2.438614 3.586647 3.289185 9.914126 3.466210 13 C 3.203349 4.417491 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694655 6.888338 3.133740 10.287091 6.728804 16 C 4.966559 6.461944 1.301183 8.865993 6.184524 17 C 6.451659 8.094542 2.300774 7.744592 7.705964 18 C 5.729321 7.612617 1.376286 6.844229 7.034461 19 C 8.872493 11.090199 6.465630 1.159209 9.981150 20 C 6.207566 8.282582 2.455603 5.378171 7.503029 21 C 7.206894 9.241015 3.728764 4.819448 8.460177 22 C 7.951055 10.066771 4.867130 3.501042 9.159483 23 C 7.819174 10.030267 5.070980 2.586522 8.998851 24 C 6.908308 9.155502 4.228859 3.502371 8.104487 25 C 6.045075 8.245807 2.849542 4.821491 7.312969 26 C 3.636334 4.166632 4.412748 11.318213 4.269687 27 C 4.016411 4.537235 5.171993 11.535198 4.479398 28 C 4.982676 4.959585 6.514442 12.860446 5.139807 29 C 5.572328 5.073728 7.181165 13.918530 5.593809 30 C 5.301352 4.735019 6.659631 13.747454 5.421053 31 C 4.384419 4.269170 5.337223 12.509208 4.779873 32 H 2.094159 2.144465 6.873707 10.875412 1.077325 33 H 3.224622 2.146377 6.090484 12.474179 3.139906 34 H 3.481427 5.398645 1.973874 8.148982 4.725538 35 H 5.067366 5.871770 3.315077 10.915545 6.010557 36 H 7.338289 8.952402 3.340273 7.704738 8.571359 37 H 7.595525 9.492427 4.074237 5.620216 8.828980 38 H 8.815963 10.882591 5.825164 3.481569 9.991918 39 H 7.093744 9.352280 4.862516 3.484591 8.224056 40 H 5.512574 7.697337 2.492323 5.633413 6.774016 41 H 3.963618 4.904606 4.925247 10.761258 4.543014 42 H 6.484302 5.760043 8.249714 14.926872 6.360831 43 H 6.056527 5.208415 7.413728 14.635995 6.081452 44 H 3.281913 3.901859 3.765100 10.638832 4.106363 45 H 2.611302 4.194432 2.693099 8.934758 3.809269 46 H 5.622743 7.068569 2.925820 9.532197 6.708465 47 H 6.654620 7.842654 3.442575 10.482851 7.720390 48 H 5.887553 6.796169 4.133659 11.228718 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477731 17 C 7.056047 4.643751 4.773396 3.903998 4.683943 18 C 6.702852 4.263112 4.240455 3.656937 4.326850 19 C 10.731133 8.839316 8.886179 8.882824 9.191940 20 C 7.543388 5.242828 5.252543 4.913264 5.438675 21 C 8.524907 6.305162 6.508576 6.130834 6.726968 22 C 9.479865 7.377959 7.568577 7.321299 7.830570 23 C 9.563697 7.550764 7.589127 7.509244 7.869091 24 C 8.702491 6.692976 6.547918 6.559342 6.807013 25 C 7.656914 5.492814 5.293721 5.201152 5.506802 26 C 3.283846 2.527462 1.516873 2.516005 3.004834 27 C 4.009348 3.634206 2.525313 3.555684 3.569901 28 C 4.590939 4.769948 3.793247 4.696683 4.574078 29 C 4.608496 5.105634 4.333819 5.071958 5.082032 30 C 3.983007 4.384620 3.832076 4.405814 4.702777 31 C 3.268678 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694074 4.707775 5.892527 34 H 4.689454 2.631042 1.919767 2.487340 3.018391 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584499 5.823325 4.937121 5.689497 37 H 8.696086 6.479492 6.811931 6.305565 7.012096 38 H 10.303431 8.248521 8.534339 8.253698 8.807560 39 H 9.009692 7.140849 6.878933 7.027151 7.141842 40 H 7.118775 4.990460 4.561767 4.567497 4.733072 41 H 4.512762 3.891164 2.721137 3.781800 3.657692 42 H 5.431868 6.152618 5.413148 6.115406 6.038541 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182343 2.664885 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176914 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687073 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192201 5.724856 10.265299 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745111 29 C 6.522275 8.910682 8.509507 12.907530 9.521502 30 C 5.827669 8.132341 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715896 32 H 7.053434 8.487895 7.718807 10.087102 8.021643 33 H 5.477094 7.190431 7.022125 11.446155 8.014734 34 H 2.480548 4.225113 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720407 2.721640 4.571085 2.155369 38 H 6.851589 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274640 9.812464 6.928052 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560188 9.809272 44 H 3.046102 4.663364 4.600724 9.539939 5.745625 45 H 2.628579 3.926653 3.452490 7.857419 4.313119 46 H 2.745294 4.784961 4.142599 8.473579 5.016044 47 H 2.699471 4.527524 4.395827 9.379239 5.559910 48 H 3.427649 5.714221 5.375810 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893690 6.682495 27 C 8.709642 9.623439 9.377885 8.150413 7.057276 28 C 10.086562 11.005059 10.741860 9.496085 8.423458 29 C 10.820810 11.836199 11.701159 10.515105 9.365094 30 C 10.277852 11.387052 11.412436 10.324433 9.092507 31 C 8.921398 10.049844 10.130363 9.091868 7.832089 32 H 8.938095 9.501653 9.225493 8.337930 7.698458 33 H 8.978845 10.029902 10.219508 9.387448 8.259647 34 H 5.154788 6.032431 5.850374 4.711607 3.528602 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291202 9.093167 8.715185 7.431274 6.435700 42 H 11.895522 12.902295 12.741570 11.536103 10.405666 43 H 10.987077 12.146548 12.256958 11.219068 9.957269 44 H 6.704993 7.876264 8.210060 7.452347 6.204465 45 H 5.303681 6.351529 6.569737 5.802733 4.636779 46 H 6.366112 7.340957 7.213162 6.059867 4.840185 47 H 6.751259 7.895272 8.042107 7.079202 5.778759 48 H 7.782360 8.869580 8.853197 7.735892 6.466302 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153512 5.153261 5.736267 6.288630 6.283302 33 H 3.376226 4.281184 4.708271 4.423110 3.540908 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322770 9.153667 10.512753 11.131988 10.466610 38 H 10.034778 10.649470 12.031931 12.830864 12.333500 39 H 8.112809 8.187437 9.485102 10.598489 10.547786 40 H 5.856731 6.111271 7.459373 8.456314 8.280006 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040054 3.796813 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739182 0.000000 33 H 2.919811 4.151888 0.000000 34 H 4.416841 5.368463 5.232421 0.000000 35 H 2.801574 7.009695 4.402314 3.495440 0.000000 36 H 7.760878 9.333924 8.027183 5.261096 5.198825 37 H 9.092233 9.379504 9.047706 5.700485 6.826215 38 H 10.981852 10.316922 10.832713 7.061362 8.935766 39 H 9.387663 8.350519 9.762159 4.972646 8.039954 40 H 7.076334 7.173802 7.733723 2.705609 5.586093 41 H 3.358089 5.071137 4.978614 3.152770 4.414233 42 H 3.376666 6.974641 5.196616 6.903841 5.945103 43 H 2.129151 6.963909 3.774042 6.532880 4.527394 44 H 2.968443 5.152021 2.547919 3.531934 2.452934 45 H 4.131426 4.675692 3.710345 2.390066 3.254259 46 H 4.352828 7.437200 6.381840 2.560851 3.053911 47 H 4.501097 8.582599 6.690335 3.847682 2.510263 48 H 3.199827 7.603752 5.766094 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267792 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846338 10.142957 7.364176 5.437887 42 H 10.992449 12.210109 13.901704 11.580874 9.477868 43 H 9.605450 11.090987 13.059178 11.496335 9.191062 44 H 5.524094 6.711354 8.681664 7.993085 5.787309 45 H 4.824059 5.490445 7.199775 6.328478 4.282867 46 H 5.802479 6.807018 8.362268 6.283853 3.965558 47 H 5.430537 6.941646 8.820984 7.491679 5.123287 48 H 6.718706 8.074663 9.859144 7.989119 5.622505 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650570 4.327994 47 H 4.723718 6.817596 6.074912 4.769187 4.904308 48 H 3.318257 5.105216 4.706135 4.427609 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190311691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791884621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000005 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2358 572. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000147 0.000003789 0.000001239 2 9 0.000002182 0.000003294 0.000001528 3 9 -0.000001472 -0.000001074 -0.000000595 4 8 -0.000000652 -0.000000791 -0.000000446 5 7 0.000003508 -0.000000903 0.000000376 6 7 0.000003382 -0.000002543 -0.000000104 7 7 0.000005312 -0.000002106 0.000000484 8 7 -0.000001142 0.000000760 0.000000131 9 7 -0.000003171 -0.000005817 -0.000002563 10 6 0.000004258 -0.000003297 -0.000000213 11 6 0.000004598 -0.000000220 0.000000772 12 6 0.000002116 0.000000309 0.000000566 13 6 0.000000328 0.000000500 0.000000306 14 6 -0.000000715 0.000002312 0.000000565 15 6 -0.000002619 0.000002585 0.000000296 16 6 -0.000000469 0.000002102 0.000000671 17 6 -0.000000430 0.000002536 0.000000745 18 6 -0.000000935 0.000000994 -0.000000140 19 6 -0.000002592 -0.000004839 -0.000001907 20 6 -0.000001409 -0.000000527 -0.000000424 21 6 -0.000001035 -0.000000518 -0.000000389 22 6 -0.000001444 -0.000001897 -0.000000888 23 6 -0.000002326 -0.000003262 -0.000001613 24 6 -0.000002688 -0.000003306 -0.000001588 25 6 -0.000002309 -0.000001880 -0.000001093 26 6 0.000000435 0.000000806 0.000000418 27 6 -0.000000446 -0.000000253 -0.000000375 28 6 -0.000000528 -0.000000046 -0.000000020 29 6 0.000000471 0.000001251 0.000000494 30 6 0.000001402 0.000002429 0.000000850 31 6 0.000001103 0.000002302 0.000001003 32 1 0.000004608 -0.000004629 -0.000000542 33 1 0.000004804 0.000000739 0.000001231 34 1 -0.000000947 -0.000000835 -0.000000408 35 1 -0.000000006 0.000003519 0.000001080 36 1 -0.000000230 0.000003046 0.000000902 37 1 -0.000000300 0.000000521 0.000000115 38 1 -0.000001099 -0.000001903 -0.000000796 39 1 -0.000003386 -0.000004377 -0.000002085 40 1 -0.000002612 -0.000001910 -0.000001130 41 1 -0.000001352 -0.000001248 -0.000000679 42 1 0.000000408 0.000001418 0.000000555 43 1 0.000002104 0.000003430 0.000001535 44 1 0.000002767 0.000001704 0.000001083 45 1 0.000002122 -0.000000031 0.000000471 46 1 -0.000003371 0.000001405 -0.000000228 47 1 -0.000003359 0.000003687 0.000000504 48 1 -0.000002715 0.000002779 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005817 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000053 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= 6.82D-12 DEPred=-7.85D-12 R=-8.69D-01 Trust test=-8.69D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00103 0.00221 0.00320 0.00349 0.00651 Eigenvalues --- 0.00871 0.01158 0.01413 0.01690 0.01791 Eigenvalues --- 0.01853 0.01885 0.01933 0.02114 0.02122 Eigenvalues --- 0.02184 0.02192 0.02227 0.02238 0.02243 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02291 Eigenvalues --- 0.02302 0.02312 0.02322 0.02341 0.02534 Eigenvalues --- 0.02563 0.02683 0.02816 0.03809 0.04575 Eigenvalues --- 0.04975 0.05066 0.05450 0.05459 0.05604 Eigenvalues --- 0.05708 0.05950 0.06223 0.06518 0.06915 Eigenvalues --- 0.07664 0.08054 0.08324 0.09652 0.12869 Eigenvalues --- 0.15380 0.15629 0.15882 0.15907 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16018 Eigenvalues --- 0.16046 0.16093 0.16178 0.16729 0.17547 Eigenvalues --- 0.19114 0.19383 0.21435 0.22050 0.22223 Eigenvalues --- 0.22839 0.22935 0.23280 0.23887 0.24152 Eigenvalues --- 0.24592 0.24597 0.24969 0.24990 0.25075 Eigenvalues --- 0.25147 0.25640 0.25787 0.26105 0.27116 Eigenvalues --- 0.29546 0.30035 0.30799 0.31641 0.32720 Eigenvalues --- 0.33402 0.34175 0.34679 0.34959 0.35047 Eigenvalues --- 0.35111 0.35213 0.35344 0.35861 0.35951 Eigenvalues --- 0.35972 0.36007 0.36034 0.36064 0.36174 Eigenvalues --- 0.36438 0.36489 0.36582 0.36854 0.38435 Eigenvalues --- 0.39359 0.40677 0.41541 0.42554 0.42939 Eigenvalues --- 0.43323 0.44053 0.46141 0.46274 0.46948 Eigenvalues --- 0.47273 0.47515 0.47918 0.48189 0.48554 Eigenvalues --- 0.48873 0.49673 0.50215 0.51891 0.52949 Eigenvalues --- 0.53451 0.53948 0.54786 0.55892 0.60377 Eigenvalues --- 0.63933 0.67532 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.63699623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29764 0.70236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 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0.00085 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.376135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100679 6.703112 2 9 0 -1.707135 11.025986 3.033203 3 9 0 2.316898 9.183273 -0.078972 4 8 0 1.179266 8.317533 4.484312 5 7 0 1.080581 11.284214 4.983507 6 7 0 2.361974 11.070286 5.345115 7 7 0 2.167765 13.017908 4.215782 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572289 4.011945 12.032595 10 6 0 2.969819 12.136999 4.863577 11 6 0 0.986154 12.441973 4.309058 12 6 0 0.046447 10.312765 5.238650 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255966 8.316077 4.393503 15 6 0 -1.256772 7.085940 3.485356 16 6 0 -1.425139 7.892692 5.822011 17 6 0 -2.169917 7.374448 8.070354 18 6 0 -0.876123 7.028283 7.795047 19 6 0 2.818159 4.523549 11.316136 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204465 6.282032 10.080696 22 6 0 0.690288 5.670396 10.936739 23 6 0 1.888762 5.153199 10.434668 24 6 0 2.176278 5.255947 9.071140 25 6 0 1.271776 5.867295 8.223122 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219464 9.178804 1.991248 28 6 0 1.313087 9.636220 0.689989 29 6 0 0.414737 10.538069 0.151304 30 6 0 -0.614915 11.000272 0.959068 31 6 0 -0.705585 10.541012 2.257563 32 1 0 4.028937 12.287426 4.991130 33 1 0 0.050767 12.814646 3.926060 34 1 0 1.005181 7.864187 5.326173 35 1 0 -2.084650 8.969950 4.122707 36 1 0 -2.727090 7.230718 8.979672 37 1 0 -1.118499 6.693080 10.485070 38 1 0 0.472170 5.595909 11.992043 39 1 0 3.102226 4.855734 8.684545 40 1 0 1.487722 5.941832 7.167880 41 1 0 1.940021 8.476305 2.378063 42 1 0 0.523889 10.870669 -0.869991 43 1 0 -1.342559 11.711143 0.596738 44 1 0 -0.908163 10.830489 5.204905 45 1 0 0.196297 9.918727 6.241035 46 1 0 -0.403642 6.452334 3.719975 47 1 0 -2.170093 6.510808 3.625974 48 1 0 -1.192594 7.383750 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380470 3.411998 5.618819 3.010005 0.000000 6 N 6.194160 4.680230 5.743133 3.117280 1.348515 7 N 7.487596 4.514542 5.759477 4.810693 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520604 9 N 9.329093 12.572119 13.229085 9.013391 10.429964 10 C 7.358599 5.143785 5.794790 4.235357 2.076258 11 C 6.300216 3.299490 5.625373 4.132676 1.343207 12 C 3.965952 2.906498 5.891333 2.415213 1.441611 13 C 3.993325 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958521 4.299318 17 C 1.712331 6.238653 9.477071 4.996611 5.948162 18 C 2.538659 6.272749 8.765817 4.104601 5.463185 19 C 8.172585 11.461543 12.321233 7.984616 9.424858 20 C 3.975885 7.546076 9.495913 4.779377 6.238428 21 C 4.689341 8.627299 10.862474 6.113713 7.256343 22 C 6.060636 9.843570 11.676132 6.991441 8.191962 23 C 6.749772 10.109490 11.267716 6.776660 8.243643 24 C 6.283676 9.210371 9.958324 5.604135 7.365412 25 C 4.971443 7.900713 9.000708 4.471120 6.314639 26 C 5.202105 2.364524 3.614915 2.348165 2.873061 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604807 29 C 7.737245 3.611890 2.346640 4.928514 4.934600 30 C 6.828651 2.344278 3.602020 4.779490 4.376236 31 C 5.526344 1.356437 4.054412 3.668097 3.342680 32 H 8.275969 6.190900 6.186500 4.912998 3.114369 33 H 6.216896 2.662089 5.861954 4.670030 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014410 36 H 2.443359 7.127754 10.550513 6.053845 6.848250 37 H 4.411789 8.640075 11.384287 6.627794 7.495442 38 H 6.754908 10.700278 12.727200 8.017059 9.046908 39 H 7.106427 9.650888 9.805283 5.772676 7.688308 40 H 4.913502 7.290493 7.981938 3.597309 5.786043 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894436 43 H 7.263179 2.557091 4.498704 5.743642 5.029674 44 H 3.697317 2.322255 6.405755 3.345379 2.051825 45 H 3.621545 3.890921 6.706738 2.572183 2.056183 46 H 4.225611 4.805106 5.412150 2.562962 5.210230 47 H 3.539989 4.577395 6.403264 3.901180 5.932553 48 H 4.648202 3.725872 4.679933 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683936 0.000000 9 N 9.798338 12.007607 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852387 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586648 3.289178 9.914111 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694651 6.888339 3.133748 10.287107 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451680 8.094556 2.300774 7.744593 7.705984 18 C 5.729330 7.612620 1.376286 6.844230 7.034470 19 C 8.872483 11.090183 6.465631 1.159209 9.981139 20 C 6.207570 8.282579 2.455603 5.378172 7.503032 21 C 7.206922 9.241034 3.728766 4.819448 8.460205 22 C 7.951076 10.066783 4.867131 3.501042 9.159504 23 C 7.819168 10.030255 5.070981 2.586522 8.998844 24 C 6.908276 9.155468 4.228859 3.502371 8.104454 25 C 6.045045 8.245776 2.849542 4.821491 7.312939 26 C 3.636323 4.166632 4.412748 11.318212 4.269680 27 C 4.016399 4.537239 5.171994 11.535201 4.479389 28 C 4.982661 4.959587 6.514443 12.860450 5.139795 29 C 5.572313 5.073725 7.181166 13.918532 5.593794 30 C 5.301338 4.735013 6.659631 13.747451 5.421038 31 C 4.384407 4.269165 5.337221 12.509203 4.779861 32 H 2.094159 2.144465 6.873706 10.875401 1.077325 33 H 3.224622 2.146377 6.090477 12.474156 3.139906 34 H 3.481425 5.398648 1.973874 8.148982 4.725539 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338315 8.952420 3.340273 7.704740 8.571383 37 H 7.595575 9.492468 4.074240 5.620215 8.829031 38 H 8.815998 10.882616 5.825166 3.481569 9.991954 39 H 7.093689 9.352227 4.862515 3.484591 8.223998 40 H 5.512516 7.697284 2.492321 5.633413 6.773959 41 H 3.963607 4.904613 4.925249 10.761264 4.543010 42 H 6.484285 5.760039 8.249715 14.926874 6.360815 43 H 6.056513 5.208406 7.413727 14.635991 6.081437 44 H 3.281914 3.901858 3.765090 10.638813 4.106363 45 H 2.611306 4.194431 2.693091 8.934739 3.809271 46 H 5.622739 7.068572 2.925831 9.532218 6.708463 47 H 6.654617 7.842655 3.442583 10.482869 7.720388 48 H 5.887547 6.796170 4.133666 11.228735 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864835 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056057 4.643762 4.773401 3.903998 4.683938 18 C 6.702853 4.263112 4.240456 3.656938 4.326853 19 C 10.731115 8.839302 8.886175 8.882827 9.191954 20 C 7.543382 5.242823 5.252543 4.913265 5.438683 21 C 8.524920 6.305171 6.508584 6.130837 6.726970 22 C 9.479870 7.377963 7.568582 7.321302 7.830576 23 C 9.563682 7.550752 7.589125 7.509246 7.869104 24 C 8.702459 6.692949 6.547907 6.559343 6.807032 25 C 7.656883 5.492787 5.293709 5.201153 5.506820 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009357 3.634206 2.525313 3.555683 3.569900 28 C 4.590947 4.769948 3.793247 4.696683 4.574077 29 C 4.608502 5.105633 4.333819 5.071958 5.082032 30 C 3.983008 4.384619 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567136 33 H 1.077275 2.825300 3.694082 4.707778 5.892534 34 H 4.689457 2.631039 1.919767 2.487341 3.018395 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922121 5.584512 5.823331 4.937120 5.689491 37 H 8.696117 6.479517 6.811947 6.305569 7.012093 38 H 10.303448 8.248533 8.534349 8.253701 8.807563 39 H 9.009643 7.140810 6.878915 7.027151 7.141866 40 H 7.118726 4.990416 4.561745 4.567497 4.733097 41 H 4.512774 3.891165 2.721137 3.781800 3.657691 42 H 5.431873 6.152617 5.413148 6.115406 6.038541 43 H 4.442785 5.043029 4.676267 5.094055 5.453804 44 H 2.643456 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844456 4.210684 46 H 6.176919 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738288 27 C 4.829364 7.190211 6.534547 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827670 8.132344 7.910470 12.688688 9.048796 31 C 4.498516 6.779375 6.559884 11.431727 7.715895 32 H 7.053439 8.487919 7.718818 10.087095 8.021649 33 H 5.477094 7.190435 7.022121 11.446133 8.014725 34 H 2.480549 4.225118 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850328 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600140 13.560184 9.809271 44 H 3.046101 4.663372 4.600721 9.539922 5.745616 45 H 2.628584 3.926669 3.452492 7.857401 4.313112 46 H 2.745295 4.784958 4.142604 8.473599 5.016055 47 H 2.699470 4.527514 4.395829 9.379256 5.559917 48 H 3.427649 5.714217 5.375813 10.151187 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005371 7.893681 6.682486 27 C 8.709652 9.623449 9.377889 8.150409 7.057271 28 C 10.086572 11.005068 10.741864 9.496082 8.423454 29 C 10.820818 11.836207 11.701160 10.515100 9.365089 30 C 10.277858 11.387057 11.412434 10.324425 9.092499 31 C 8.921404 10.049848 10.130360 9.091857 7.832079 32 H 8.938129 9.501681 9.225489 8.337897 7.698428 33 H 8.978850 10.029901 10.219490 9.387416 8.259617 34 H 5.154799 6.032440 5.850375 4.711598 3.528592 35 H 6.801297 8.063397 8.378332 7.512411 6.140477 36 H 2.911339 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291214 9.093179 8.715191 7.431272 6.435697 42 H 11.895531 12.902302 12.741572 11.536099 10.405661 43 H 10.987082 12.146552 12.256954 11.219058 9.957260 44 H 6.704998 7.876263 8.210044 7.452319 6.204438 45 H 5.303693 6.351533 6.569722 5.802700 4.636746 46 H 6.366118 7.340967 7.213181 6.059893 4.840210 47 H 6.751257 7.895274 8.042121 7.079227 5.778783 48 H 7.782364 8.869587 8.853211 7.735911 6.466319 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153501 5.153248 5.736249 6.288610 6.283284 33 H 3.376240 4.281203 4.708291 4.423128 3.540922 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235180 8.258838 9.530389 9.937291 9.110484 37 H 8.322785 9.153683 10.512768 11.132003 10.466624 38 H 10.034788 10.649483 12.031944 12.830875 12.333509 39 H 8.112795 8.187427 9.485093 10.598478 10.547772 40 H 5.856713 6.111258 7.459361 8.456302 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359962 3.613393 4.718591 5.486200 5.324564 47 H 3.996694 4.612986 5.524559 5.913841 5.448510 48 H 2.664249 3.040055 3.796814 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739168 0.000000 33 H 2.919822 4.151888 0.000000 34 H 4.416840 5.368463 5.232425 0.000000 35 H 2.801575 7.009690 4.402314 3.495440 0.000000 36 H 7.760882 9.333953 8.027187 5.261101 5.198824 37 H 9.092246 9.379562 9.047727 5.700502 6.826217 38 H 10.981860 10.316966 10.832720 7.061375 8.935767 39 H 9.387646 8.350459 9.762114 4.972630 8.039952 40 H 7.076317 7.173743 7.733680 2.705583 5.586091 41 H 3.358089 5.071127 4.978632 3.152772 4.414233 42 H 3.376666 6.974619 5.196634 6.903841 5.945103 43 H 2.129151 6.963889 3.774051 6.532879 4.527394 44 H 2.968444 5.152021 2.547915 3.531931 2.452933 45 H 4.131426 4.675696 3.710342 2.390063 3.254261 46 H 4.352827 7.437197 6.381847 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199827 7.603746 5.766102 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267783 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846355 10.142973 7.364169 5.437875 42 H 10.992451 12.210123 13.901716 11.580865 9.477857 43 H 9.605453 11.091000 13.059185 11.496320 9.191047 44 H 5.524103 6.711373 8.681670 7.993048 5.787270 45 H 4.824077 5.490475 7.199789 6.328433 4.282815 46 H 5.802474 6.807018 8.362274 6.283884 3.965592 47 H 5.430525 6.941633 8.820981 7.491713 5.123323 48 H 6.718700 8.074661 9.859148 7.989143 5.622529 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374899 6.438150 6.187992 4.650569 4.327996 47 H 4.723717 6.817597 6.074913 4.769186 4.904310 48 H 3.318258 5.105216 4.706134 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190042581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791615527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000000 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1269 224. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000004 0.000003842 0.000001196 2 9 0.000002248 0.000003248 0.000001474 3 9 -0.000001380 -0.000001113 -0.000000665 4 8 -0.000000673 -0.000000835 -0.000000387 5 7 0.000003277 -0.000000813 0.000000409 6 7 0.000003172 -0.000002585 -0.000000160 7 7 0.000005253 -0.000002023 0.000000408 8 7 -0.000001126 0.000000767 0.000000028 9 7 -0.000003106 -0.000005885 -0.000002503 10 6 0.000004454 -0.000003179 -0.000000137 11 6 0.000004575 -0.000000620 0.000000781 12 6 0.000002220 0.000000437 0.000000576 13 6 0.000000276 0.000000726 0.000000238 14 6 -0.000000693 0.000002333 0.000000607 15 6 -0.000002659 0.000002559 0.000000272 16 6 -0.000000720 0.000002184 0.000000485 17 6 -0.000000367 0.000002524 0.000000723 18 6 -0.000000966 0.000000908 0.000000202 19 6 -0.000002672 -0.000004768 -0.000001994 20 6 -0.000001424 -0.000000501 -0.000000459 21 6 -0.000000966 -0.000000507 -0.000000415 22 6 -0.000001487 -0.000001846 -0.000000875 23 6 -0.000002344 -0.000003273 -0.000001525 24 6 -0.000002726 -0.000003310 -0.000001699 25 6 -0.000002331 -0.000001915 -0.000001060 26 6 0.000000273 0.000000934 0.000000324 27 6 -0.000000624 -0.000000217 -0.000000125 28 6 -0.000000542 0.000000014 -0.000000134 29 6 0.000000395 0.000001304 0.000000497 30 6 0.000001330 0.000002371 0.000001111 31 6 0.000001356 0.000002108 0.000000931 32 1 0.000004650 -0.000004619 -0.000000522 33 1 0.000004920 0.000000758 0.000001247 34 1 -0.000000890 -0.000000828 -0.000000451 35 1 0.000000036 0.000003442 0.000001115 36 1 -0.000000216 0.000003015 0.000000915 37 1 -0.000000284 0.000000567 0.000000123 38 1 -0.000001074 -0.000001876 -0.000000813 39 1 -0.000003381 -0.000004423 -0.000002089 40 1 -0.000002616 -0.000001944 -0.000001145 41 1 -0.000001305 -0.000001265 -0.000000667 42 1 0.000000430 0.000001409 0.000000532 43 1 0.000002108 0.000003422 0.000001514 44 1 0.000002887 0.000001647 0.000001115 45 1 0.000002114 -0.000000020 0.000000411 46 1 -0.000003375 0.000001404 -0.000000242 47 1 -0.000003333 0.000003697 0.000000497 48 1 -0.000002698 0.000002746 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005885 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 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= 1.32D-11 DEPred=-2.38D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00218 0.00281 0.00350 0.00643 Eigenvalues --- 0.00865 0.01154 0.01412 0.01688 0.01791 Eigenvalues --- 0.01852 0.01877 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02233 0.02242 Eigenvalues --- 0.02252 0.02260 0.02270 0.02281 0.02293 Eigenvalues --- 0.02303 0.02311 0.02322 0.02336 0.02493 Eigenvalues --- 0.02569 0.02645 0.02809 0.03803 0.04565 Eigenvalues --- 0.04951 0.05035 0.05391 0.05452 0.05594 Eigenvalues --- 0.05708 0.05953 0.06001 0.06521 0.06808 Eigenvalues --- 0.07629 0.07843 0.08317 0.09622 0.12855 Eigenvalues --- 0.15184 0.15598 0.15855 0.15905 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16015 Eigenvalues --- 0.16042 0.16089 0.16170 0.16719 0.17538 Eigenvalues --- 0.19091 0.19348 0.21275 0.22049 0.22262 Eigenvalues --- 0.22843 0.22880 0.23198 0.23885 0.24145 Eigenvalues --- 0.24590 0.24614 0.24882 0.24984 0.25034 Eigenvalues --- 0.25125 0.25628 0.25778 0.25963 0.27127 Eigenvalues --- 0.29542 0.29981 0.30797 0.31219 0.32680 Eigenvalues --- 0.33424 0.34208 0.34615 0.34957 0.35034 Eigenvalues --- 0.35088 0.35193 0.35345 0.35855 0.35950 Eigenvalues --- 0.35954 0.36004 0.36034 0.36059 0.36157 Eigenvalues --- 0.36438 0.36488 0.36584 0.36876 0.38487 Eigenvalues --- 0.39390 0.40606 0.41424 0.42520 0.42938 Eigenvalues --- 0.43280 0.43950 0.46124 0.46284 0.46879 Eigenvalues --- 0.47208 0.47445 0.47699 0.48173 0.48456 Eigenvalues --- 0.48853 0.49463 0.50199 0.51864 0.52636 Eigenvalues --- 0.53446 0.53880 0.54776 0.55890 0.60385 Eigenvalues --- 0.63732 0.67545 1.28688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.70849113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02432544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 -0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 0.00001 0.00001 1.22898 D6 -0.86699 0.00000 0.00000 0.00001 0.00001 -0.86698 D7 -2.94915 -0.00000 0.00000 0.00001 0.00001 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.162366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100702 6.703119 2 9 0 -1.707146 11.025972 3.033190 3 9 0 2.316918 9.183285 -0.078960 4 8 0 1.179271 8.317547 4.484321 5 7 0 1.080562 11.284226 4.983512 6 7 0 2.361952 11.070311 5.345140 7 7 0 2.167744 13.017921 4.215786 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572280 4.011908 12.032579 10 6 0 2.969796 12.137024 4.863600 11 6 0 0.986136 12.441978 4.309050 12 6 0 0.046433 10.312771 5.238648 13 6 0 0.063907 9.133635 4.236211 14 6 0 -1.255961 8.316072 4.393501 15 6 0 -1.256753 7.085930 3.485359 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169905 7.374471 8.070361 18 6 0 -0.876117 7.028289 7.795048 19 6 0 2.818152 4.523520 11.316123 20 6 0 0.069868 6.386679 8.713197 21 6 0 -0.204435 6.282080 10.080703 22 6 0 0.690315 5.670436 10.936743 23 6 0 1.888759 5.153180 10.434659 24 6 0 2.176248 5.255880 9.071121 25 6 0 1.271750 5.867238 8.223106 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219474 9.178813 1.991255 28 6 0 1.313099 9.636225 0.689995 29 6 0 0.414744 10.538065 0.151303 30 6 0 -0.614916 11.000262 0.959061 31 6 0 -0.705588 10.541004 2.257557 32 1 0 4.028911 12.287461 4.991168 33 1 0 0.050752 12.814640 3.926035 34 1 0 1.005185 7.864197 5.326179 35 1 0 -2.084649 8.969937 4.122698 36 1 0 -2.727074 7.230749 8.979683 37 1 0 -1.118444 6.693176 10.485085 38 1 0 0.472219 5.595987 11.992054 39 1 0 3.102173 4.855622 8.684517 40 1 0 1.487673 5.941738 7.167858 41 1 0 1.940036 8.476321 2.378075 42 1 0 0.523898 10.870663 -0.869993 43 1 0 -1.342565 11.711125 0.596725 44 1 0 -0.908181 10.830489 5.204896 45 1 0 0.196279 9.918736 6.241035 46 1 0 -0.403620 6.452332 3.719986 47 1 0 -2.170071 6.510793 3.625973 48 1 0 -1.192569 7.383737 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380442 3.412004 5.618821 3.010003 0.000000 6 N 6.194128 4.680239 5.743148 3.117283 1.348515 7 N 7.487568 4.514550 5.759473 4.810686 2.185650 8 N 2.551247 5.225002 7.395850 2.800232 4.520611 9 N 9.329092 12.572130 13.229076 9.013391 10.429986 10 C 7.358568 5.143795 5.794802 4.235356 2.076258 11 C 6.300191 3.299494 5.625362 4.132669 1.343207 12 C 3.965927 2.906500 5.891333 2.415212 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753548 3.991396 5.465747 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299314 17 C 1.712331 6.238646 9.477069 4.996604 5.948139 18 C 2.538659 6.272748 8.765813 4.104597 5.463179 19 C 8.172584 11.461553 12.321224 7.984616 9.424878 20 C 3.975885 7.546079 9.495908 4.779374 6.238431 21 C 4.689342 8.627288 10.862457 6.113694 7.256310 22 C 6.060637 9.843564 11.676115 6.991425 8.191941 23 C 6.749771 10.109498 11.267708 6.776659 8.243658 24 C 6.283674 9.210393 9.958328 5.604151 7.365462 25 C 4.971440 7.900734 9.000714 4.471139 6.314688 26 C 5.202098 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928514 4.934604 30 C 6.828644 2.344278 3.602020 4.779490 4.376241 31 C 5.526335 1.356437 4.054412 3.668097 3.342685 32 H 8.275936 6.190911 6.186519 4.912999 3.114370 33 H 6.216875 2.662087 5.861931 4.670019 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127746 10.550511 6.053837 6.848223 37 H 4.411790 8.640048 11.384261 6.627763 7.495377 38 H 6.754910 10.700263 12.727176 8.017036 9.046868 39 H 7.106424 9.650921 9.805296 5.772705 7.688387 40 H 4.913497 7.290527 7.981957 3.597353 5.786128 41 H 6.502932 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894440 43 H 7.263171 2.557091 4.498704 5.743642 5.029680 44 H 3.697291 2.322255 6.405754 3.345378 2.051825 45 H 3.621513 3.890922 6.706739 2.572183 2.056182 46 H 4.225624 4.805108 5.412155 2.562963 5.210230 47 H 3.540016 4.577394 6.403266 3.901181 5.932553 48 H 4.648218 3.725874 4.679933 3.267333 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683942 0.000000 9 N 9.798357 12.007633 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852408 0.000000 11 C 2.201777 1.317803 5.759599 11.722078 2.082169 12 C 2.438614 3.586647 3.289187 9.914130 3.466210 13 C 3.203350 4.417491 2.956324 9.966149 4.225891 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694655 6.888338 3.133738 10.287087 6.728804 16 C 4.966559 6.461943 1.301183 8.865992 6.184523 17 C 6.451651 8.094533 2.300774 7.744592 7.705956 18 C 5.729318 7.612614 1.376286 6.844229 7.034458 19 C 8.872499 11.090206 6.465630 1.159209 9.981157 20 C 6.207565 8.282581 2.455602 5.378171 7.503029 21 C 7.206876 9.240997 3.728763 4.819448 8.460158 22 C 7.951041 10.066757 4.867129 3.501042 9.159468 23 C 7.819178 10.030272 5.070980 2.586522 8.998856 24 C 6.908331 9.155524 4.228859 3.502371 8.104511 25 C 6.045097 8.245828 2.849543 4.821491 7.312993 26 C 3.636334 4.166632 4.412749 11.318214 4.269688 27 C 4.016412 4.537235 5.171993 11.535198 4.479398 28 C 4.982677 4.959585 6.514443 12.860446 5.139808 29 C 5.572329 5.073728 7.181166 13.918531 5.593810 30 C 5.301353 4.735019 6.659632 13.747455 5.421053 31 C 4.384420 4.269170 5.337223 12.509209 4.779873 32 H 2.094159 2.144465 6.873709 10.875421 1.077325 33 H 3.224622 2.146377 6.090485 12.474186 3.139906 34 H 3.481429 5.398647 1.973874 8.148982 4.725540 35 H 5.067366 5.871770 3.315077 10.915545 6.010557 36 H 7.338278 8.952391 3.340273 7.704737 8.571348 37 H 7.595492 9.492393 4.074234 5.620216 8.828945 38 H 8.815940 10.882567 5.825162 3.481569 9.991893 39 H 7.093781 9.352317 4.862518 3.484591 8.224096 40 H 5.512615 7.697375 2.492325 5.633413 6.774058 41 H 3.963618 4.904606 4.925247 10.761257 4.543015 42 H 6.484302 5.760043 8.249715 14.926872 6.360831 43 H 6.056528 5.208415 7.413728 14.635997 6.081453 44 H 3.281913 3.901859 3.765101 10.638836 4.106363 45 H 2.611302 4.194431 2.693101 8.934763 3.809269 46 H 5.622744 7.068570 2.925816 9.532191 6.708466 47 H 6.654620 7.842654 3.442573 10.482846 7.720390 48 H 5.887553 6.796170 4.133656 11.228712 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643744 4.773393 3.903999 4.683946 18 C 6.702849 4.263109 4.240453 3.656937 4.326849 19 C 10.731138 8.839319 8.886179 8.882823 9.191935 20 C 7.543388 5.242828 5.252543 4.913263 5.438673 21 C 8.524892 6.305149 6.508568 6.130832 6.726969 22 C 9.479852 7.377950 7.568571 7.321298 7.830570 23 C 9.563701 7.550766 7.589128 7.509243 7.869087 24 C 8.702510 6.692990 6.547925 6.559342 6.807005 25 C 7.656932 5.492828 5.293729 5.201152 5.506795 26 C 3.283846 2.527462 1.516873 2.516005 3.004835 27 C 4.009347 3.634206 2.525313 3.555684 3.569902 28 C 4.590938 4.769948 3.793247 4.696683 4.574079 29 C 4.608496 5.105634 4.333819 5.071958 5.082034 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567141 33 H 1.077275 2.825299 3.694074 4.707774 5.892527 34 H 4.689455 2.631042 1.919768 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922099 5.584492 5.823322 4.937121 5.689501 37 H 8.696056 6.479468 6.811918 6.305561 7.012101 38 H 10.303410 8.248506 8.534330 8.253695 8.807562 39 H 9.009724 7.140871 6.878945 7.027152 7.141831 40 H 7.118808 4.990487 4.561783 4.567499 4.733059 41 H 4.512762 3.891164 2.721137 3.781801 3.657693 42 H 5.431867 6.152618 5.413148 6.115407 6.038543 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210681 46 H 6.176915 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398662 22 C 5.964398 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195843 4.257713 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468569 7.878818 11.887790 8.745110 29 C 6.522275 8.910680 8.509506 12.907531 9.521501 30 C 5.827668 8.132339 7.910468 12.688691 9.048796 31 C 4.498514 6.779369 6.559882 11.431731 7.715895 32 H 7.053433 8.487887 7.718804 10.087110 8.021642 33 H 5.477092 7.190423 7.022122 11.446160 8.014734 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720409 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581444 2.143879 41 H 4.850328 7.106884 6.274640 9.812463 6.928052 42 H 7.579574 9.970449 9.581587 13.930228 10.590079 43 H 6.472314 8.680224 8.600138 13.560189 9.809271 44 H 3.046100 4.663357 4.600721 9.539943 5.745624 45 H 2.628578 3.926645 3.452487 7.857423 4.313118 46 H 2.745293 4.784963 4.142597 8.473573 5.016040 47 H 2.699472 4.527530 4.395828 9.379235 5.559909 48 H 3.427650 5.714224 5.375810 10.151166 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055590 9.005371 7.893696 6.682502 27 C 8.709636 9.623434 9.377885 8.150419 7.057282 28 C 10.086556 11.005053 10.741860 9.496090 8.423464 29 C 10.820804 11.836194 11.701159 10.515110 9.365100 30 C 10.277845 11.387046 11.412436 10.324439 9.092513 31 C 8.921390 10.049838 10.130364 9.091874 7.832096 32 H 8.938075 9.501637 9.225498 8.337956 7.698482 33 H 8.978830 10.029891 10.219511 9.387465 8.259664 34 H 5.154781 6.032425 5.850374 4.711613 3.528610 35 H 6.801294 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266797 5.286874 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291196 9.093162 8.715184 7.431279 6.435706 42 H 11.895516 12.902289 12.741569 11.536108 10.405671 43 H 10.987070 12.146542 12.256958 11.219074 9.957276 44 H 6.704981 7.876256 8.210062 7.452359 6.204478 45 H 5.303667 6.351519 6.569740 5.802749 4.636796 46 H 6.366112 7.340956 7.213156 6.059857 4.840175 47 H 6.751265 7.895275 8.042103 7.079191 5.778748 48 H 7.782361 8.869579 8.853193 7.735884 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153513 5.153262 5.736268 6.288631 6.283303 33 H 3.376225 4.281183 4.708269 4.423109 3.540907 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235173 8.258833 9.530386 9.937287 9.110479 37 H 8.322757 9.153655 10.512741 11.131976 10.466598 38 H 10.034768 10.649461 12.031922 12.830855 12.333491 39 H 8.112821 8.187447 9.485112 10.598499 10.547797 40 H 5.856745 6.111285 7.459385 8.456326 8.280018 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359965 3.613398 4.718596 5.486204 5.324568 47 H 3.996694 4.612987 5.524560 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739183 0.000000 33 H 2.919810 4.151888 0.000000 34 H 4.416841 5.368465 5.232421 0.000000 35 H 2.801574 7.009695 4.402313 3.495440 0.000000 36 H 7.760875 9.333913 8.027173 5.261093 5.198825 37 H 9.092219 9.379468 9.047678 5.700473 6.826211 38 H 10.981843 10.316894 10.832694 7.061354 8.935764 39 H 9.387674 8.350564 9.762187 4.972657 8.039956 40 H 7.076348 7.173846 7.733753 2.705628 5.586096 41 H 3.358089 5.071138 4.978612 3.152770 4.414233 42 H 3.376666 6.974642 5.196614 6.903841 5.945102 43 H 2.129151 6.963910 3.774041 6.532880 4.527393 44 H 2.968443 5.152021 2.547919 3.531935 2.452934 45 H 4.131426 4.675692 3.710345 2.390067 3.254259 46 H 4.352830 7.437202 6.381840 2.560850 3.053911 47 H 4.501097 8.582600 6.690334 3.847681 2.510263 48 H 3.199828 7.603753 5.766093 3.659099 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765328 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846328 10.142949 7.364186 5.437900 42 H 10.992448 12.210097 13.901695 11.580884 9.477879 43 H 9.605448 11.090974 13.059169 11.496347 9.191075 44 H 5.524085 6.711331 8.681649 7.993105 5.787332 45 H 4.824050 5.490418 7.199759 6.328503 4.282897 46 H 5.802482 6.807022 8.362269 6.283839 3.965541 47 H 5.430544 6.941657 8.820992 7.491663 5.123267 48 H 6.718710 8.074665 9.859145 7.989109 5.622494 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438155 6.187995 4.650570 4.327993 47 H 4.723719 6.817597 6.074912 4.769186 4.904308 48 H 3.318257 5.105217 4.706136 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191114070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792686989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000064 0.000003756 0.000001224 2 9 0.000002227 0.000003255 0.000001489 3 9 -0.000001406 -0.000001100 -0.000000643 4 8 -0.000000633 -0.000000788 -0.000000450 5 7 0.000003602 -0.000000834 0.000000308 6 7 0.000003172 -0.000002503 -0.000000108 7 7 0.000005356 -0.000001982 0.000000382 8 7 -0.000001129 0.000000770 -0.000000037 9 7 -0.000003134 -0.000005847 -0.000002543 10 6 0.000004367 -0.000003368 -0.000000134 11 6 0.000004432 -0.000000477 0.000000897 12 6 0.000002173 0.000000405 0.000000578 13 6 0.000000268 0.000000558 0.000000240 14 6 -0.000000741 0.000002309 0.000000600 15 6 -0.000002639 0.000002585 0.000000278 16 6 -0.000000527 0.000002173 0.000000646 17 6 -0.000000485 0.000002579 0.000000735 18 6 -0.000000965 0.000000977 0.000000004 19 6 -0.000002732 -0.000004741 -0.000002011 20 6 -0.000001383 -0.000000538 -0.000000443 21 6 -0.000001030 -0.000000522 -0.000000328 22 6 -0.000001397 -0.000001924 -0.000000885 23 6 -0.000002281 -0.000003295 -0.000001586 24 6 -0.000002669 -0.000003326 -0.000001517 25 6 -0.000002278 -0.000001894 -0.000001103 26 6 0.000000409 0.000000832 0.000000380 27 6 -0.000000537 -0.000000223 -0.000000265 28 6 -0.000000529 -0.000000056 0.000000020 29 6 0.000000444 0.000001278 0.000000451 30 6 0.000001342 0.000002435 0.000000942 31 6 0.000001188 0.000002228 0.000001061 32 1 0.000004641 -0.000004615 -0.000000541 33 1 0.000004835 0.000000758 0.000001219 34 1 -0.000000930 -0.000000854 -0.000000402 35 1 0.000000026 0.000003477 0.000001099 36 1 -0.000000239 0.000003051 0.000000911 37 1 -0.000000302 0.000000518 0.000000116 38 1 -0.000001103 -0.000001891 -0.000000819 39 1 -0.000003408 -0.000004377 -0.000002095 40 1 -0.000002610 -0.000001916 -0.000001148 41 1 -0.000001341 -0.000001250 -0.000000696 42 1 0.000000411 0.000001422 0.000000531 43 1 0.000002105 0.000003430 0.000001517 44 1 0.000002819 0.000001690 0.000001100 45 1 0.000002107 -0.000000016 0.000000434 46 1 -0.000003371 0.000001399 -0.000000233 47 1 -0.000003342 0.000003690 0.000000498 48 1 -0.000002719 0.000002766 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -2.91D-11 DEPred=-1.16D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00220 0.00312 0.00347 0.00645 Eigenvalues --- 0.00870 0.01157 0.01416 0.01690 0.01793 Eigenvalues --- 0.01853 0.01883 0.01933 0.02114 0.02122 Eigenvalues --- 0.02184 0.02192 0.02226 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02292 Eigenvalues --- 0.02303 0.02312 0.02322 0.02339 0.02518 Eigenvalues --- 0.02567 0.02659 0.02815 0.03807 0.04574 Eigenvalues --- 0.04974 0.05049 0.05433 0.05451 0.05597 Eigenvalues --- 0.05708 0.05935 0.06030 0.06516 0.06904 Eigenvalues --- 0.07650 0.08092 0.08323 0.09623 0.12863 Eigenvalues --- 0.15307 0.15593 0.15882 0.15909 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16017 Eigenvalues --- 0.16045 0.16088 0.16181 0.16718 0.17541 Eigenvalues --- 0.19100 0.19349 0.21328 0.22048 0.22231 Eigenvalues --- 0.22851 0.22928 0.23264 0.23882 0.24158 Eigenvalues --- 0.24592 0.24603 0.24884 0.24988 0.25030 Eigenvalues --- 0.25132 0.25624 0.25793 0.26102 0.27100 Eigenvalues --- 0.29533 0.30046 0.30797 0.31437 0.32727 Eigenvalues --- 0.33349 0.34129 0.34682 0.34959 0.35036 Eigenvalues --- 0.35091 0.35209 0.35348 0.35861 0.35951 Eigenvalues --- 0.35957 0.36004 0.36035 0.36066 0.36170 Eigenvalues --- 0.36440 0.36489 0.36587 0.36878 0.38427 Eigenvalues --- 0.39386 0.40573 0.41513 0.42546 0.42941 Eigenvalues --- 0.43342 0.43990 0.46134 0.46252 0.46952 Eigenvalues --- 0.47212 0.47402 0.47718 0.48196 0.48490 Eigenvalues --- 0.48860 0.49496 0.50240 0.51900 0.52715 Eigenvalues --- 0.53452 0.53899 0.54809 0.55881 0.60374 Eigenvalues --- 0.63887 0.67527 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.80784323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54341980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.613966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901581 8.100651 6.703101 2 9 0 -1.707125 11.025998 3.033216 3 9 0 2.316886 9.183271 -0.078981 4 8 0 1.179260 8.317515 4.484302 5 7 0 1.080595 11.284200 4.983506 6 7 0 2.361993 11.070260 5.345090 7 7 0 2.167777 13.017898 4.215787 8 7 0 -0.478478 7.325604 6.511442 9 7 0 3.572297 4.011984 12.032613 10 6 0 2.969837 12.136974 4.863555 11 6 0 0.986163 12.441970 4.309077 12 6 0 0.046459 10.312754 5.238651 13 6 0 0.063908 9.133623 4.236207 14 6 0 -1.255971 8.316078 4.393502 15 6 0 -1.256790 7.085945 3.485349 16 6 0 -1.425142 7.892687 5.822009 17 6 0 -2.169927 7.374424 8.070345 18 6 0 -0.876128 7.028275 7.795044 19 6 0 2.818165 4.523579 11.316150 20 6 0 0.069863 6.386680 8.713200 21 6 0 -0.204484 6.282008 10.080692 22 6 0 0.690272 5.670382 10.936739 23 6 0 1.888765 5.153219 10.434677 24 6 0 2.176297 5.255991 9.071154 25 6 0 1.271792 5.867330 8.223132 26 6 0 0.189269 9.631600 2.808900 27 6 0 1.219457 9.178800 1.991242 28 6 0 1.313079 9.636221 0.689985 29 6 0 0.414734 10.538080 0.151307 30 6 0 -0.614912 11.000286 0.959077 31 6 0 -0.705581 10.541020 2.257571 32 1 0 4.028958 12.287393 4.991091 33 1 0 0.050772 12.814654 3.926099 34 1 0 1.005179 7.864175 5.326166 35 1 0 -2.084652 8.969958 4.122713 36 1 0 -2.727103 7.230686 8.979660 37 1 0 -1.118532 6.693029 10.485059 38 1 0 0.472143 5.595876 11.992039 39 1 0 3.102259 4.855804 8.684566 40 1 0 1.487750 5.941885 7.167894 41 1 0 1.940011 8.476293 2.378050 42 1 0 0.523885 10.870684 -0.869986 43 1 0 -1.342552 11.711164 0.596753 44 1 0 -0.908149 10.830482 5.204914 45 1 0 0.196313 9.918712 6.241035 46 1 0 -0.403662 6.452333 3.719959 47 1 0 -2.170114 6.510819 3.625969 48 1 0 -1.192616 7.383761 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842772 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781974 0.000000 5 N 5.380494 3.411992 5.618816 3.010009 0.000000 6 N 6.194189 4.680218 5.743110 3.117276 1.348515 7 N 7.487619 4.514533 5.759482 4.810703 2.185649 8 N 2.551247 5.224993 7.395855 2.800229 4.520596 9 N 9.329094 12.572106 13.229097 9.013392 10.429939 10 C 7.358626 5.143772 5.794771 4.235358 2.076258 11 C 6.300235 3.299485 5.625388 4.132689 1.343207 12 C 3.965975 2.906497 5.891331 2.415214 1.441612 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065548 5.789684 2.436924 3.823270 15 C 3.753517 3.991396 5.465746 2.906718 5.033208 16 C 1.731891 4.204107 7.105636 2.958521 4.299321 17 C 1.712331 6.238657 9.477074 4.996617 5.948178 18 C 2.538659 6.272747 8.765821 4.104604 5.463187 19 C 8.172585 11.461531 12.321243 7.984617 9.424836 20 C 3.975886 7.546070 9.495919 4.779379 6.238421 21 C 4.689341 8.627300 10.862486 6.113724 7.256353 22 C 6.060635 9.843567 11.676145 6.991450 8.191965 23 C 6.749772 10.109480 11.267725 6.776661 8.243624 24 C 6.283678 9.210355 9.958327 5.604126 7.365374 25 C 4.971444 7.900698 9.000709 4.471110 6.314603 26 C 5.202111 2.364524 3.614915 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661371 28 C 7.501926 4.067412 1.343168 4.019170 4.604802 29 C 7.737248 3.611890 2.346640 4.928514 4.934593 30 C 6.828657 2.344278 3.602020 4.779490 4.376229 31 C 5.526351 1.356436 4.054412 3.668096 3.342673 32 H 8.275999 6.190884 6.186469 4.912997 3.114369 33 H 6.216909 2.662092 5.861986 4.670046 2.126249 34 H 4.149053 4.755138 5.716310 0.971883 3.437976 35 H 2.842793 2.357293 6.088782 3.348067 4.014408 36 H 2.443358 7.127758 10.550516 6.053852 6.848269 37 H 4.411787 8.640083 11.384303 6.627812 7.495472 38 H 6.754907 10.700278 12.727216 8.017073 9.046922 39 H 7.106428 9.650867 9.805282 5.772659 7.688254 40 H 4.913505 7.290473 7.981933 3.597284 5.785988 41 H 6.502936 4.497981 2.584348 2.245049 3.925727 42 H 8.761196 4.498501 2.586098 5.967963 5.894429 43 H 7.263186 2.557092 4.498704 5.743642 5.029666 44 H 3.697339 2.322254 6.405755 3.345379 2.051825 45 H 3.621574 3.890921 6.706736 2.572184 2.056184 46 H 4.225598 4.805106 5.412149 2.562961 5.210231 47 H 3.539965 4.577396 6.403267 3.901179 5.932553 48 H 4.648188 3.725871 4.679936 3.267336 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683929 0.000000 9 N 9.798319 12.007578 7.607377 0.000000 10 C 1.318799 1.356072 6.144566 10.852365 0.000000 11 C 2.201777 1.317803 5.759583 11.722021 2.082169 12 C 2.438614 3.586648 3.289168 9.914089 3.466210 13 C 3.203339 4.417497 2.956317 9.966140 4.225886 14 C 4.645503 5.818998 2.463982 10.009666 5.716437 15 C 5.694645 6.888342 3.133759 10.287130 6.728797 16 C 4.966569 6.461950 1.301183 8.865995 6.184532 17 C 6.451706 8.094571 2.300774 7.744593 7.706008 18 C 5.729340 7.612622 1.376286 6.844230 7.034478 19 C 8.872467 11.090158 6.465633 1.159209 9.981121 20 C 6.207571 8.282573 2.455604 5.378173 7.503032 21 C 7.206947 9.241047 3.728768 4.819448 8.460228 22 C 7.951092 10.066787 4.867133 3.501042 9.159520 23 C 7.819157 10.030235 5.070982 2.586523 8.998831 24 C 6.908238 9.155428 4.228859 3.502372 8.104414 25 C 6.045010 8.245740 2.849541 4.821492 7.312903 26 C 3.636308 4.166634 4.412746 11.318210 4.269668 27 C 4.016379 4.537244 5.171995 11.535206 4.479375 28 C 4.982638 4.959589 6.514445 12.860456 5.139776 29 C 5.572290 5.073722 7.181166 13.918533 5.593772 30 C 5.301318 4.735005 6.659630 13.747447 5.421017 31 C 4.384390 4.269159 5.337219 12.509197 4.779845 32 H 2.094159 2.144465 6.873703 10.875384 1.077325 33 H 3.224622 2.146377 6.090466 12.474122 3.139906 34 H 3.481419 5.398651 1.973874 8.148982 4.725537 35 H 5.067358 5.871765 3.315075 10.915544 6.010549 36 H 7.338346 8.952438 3.340273 7.704740 8.571412 37 H 7.595623 9.492501 4.074242 5.620214 8.829078 38 H 8.816028 10.882632 5.825168 3.481569 9.991984 39 H 7.093628 9.352167 4.862515 3.484593 8.223935 40 H 5.512453 7.697229 2.492320 5.633413 6.773898 41 H 3.963591 4.904623 4.925252 10.761274 4.543001 42 H 6.484261 5.760035 8.249716 14.926877 6.360791 43 H 6.056494 5.208394 7.413725 14.635984 6.081415 44 H 3.281915 3.901856 3.765077 10.638788 4.106363 45 H 2.611311 4.194431 2.693079 8.934713 3.809275 46 H 5.622735 7.068578 2.925846 9.532249 6.708461 47 H 6.654613 7.842657 3.442596 10.482897 7.720385 48 H 5.887538 6.796172 4.133676 11.228760 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435263 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864842 3.896771 2.549708 1.529042 0.000000 16 C 5.366501 2.891823 2.504387 1.499503 2.477731 17 C 7.056066 4.643774 4.773406 3.903998 4.683932 18 C 6.702850 4.263111 4.240457 3.656939 4.326858 19 C 10.731087 8.839281 8.886171 8.882831 9.191976 20 C 7.543371 5.242813 5.252542 4.913267 5.438695 21 C 8.524924 6.305176 6.508590 6.130840 6.726977 22 C 9.479867 7.377961 7.568586 7.321306 7.830586 23 C 9.563659 7.550733 7.589121 7.509250 7.869124 24 C 8.702419 6.692917 6.547895 6.559346 6.807058 25 C 7.656847 5.492755 5.293697 5.201155 5.506844 26 C 3.283863 2.527461 1.516873 2.516005 3.004834 27 C 4.009373 3.634205 2.525313 3.555684 3.569901 28 C 4.590961 4.769946 3.793247 4.696683 4.574078 29 C 4.608512 5.105631 4.333819 5.071959 5.082033 30 C 3.983013 4.384617 3.832076 4.405815 4.702778 31 C 3.268683 3.082939 2.547132 3.132970 3.707939 32 H 3.122121 4.452053 5.122279 6.637690 7.567130 33 H 1.077275 2.825299 3.694094 4.707784 5.892544 34 H 4.689461 2.631035 1.919766 2.487343 3.018402 35 H 4.638912 2.755005 2.157771 1.089770 2.154319 36 H 7.922132 5.584526 5.823337 4.937119 5.689483 37 H 8.696139 6.479538 6.811961 6.305572 7.012092 38 H 10.303453 8.248539 8.534357 8.253705 8.807570 39 H 9.009589 7.140766 6.878896 7.027154 7.141897 40 H 7.118675 4.990370 4.561722 4.567499 4.733129 41 H 4.512791 3.891165 2.721138 3.781800 3.657692 42 H 5.431882 6.152615 5.413148 6.115408 6.038542 43 H 4.442785 5.043027 4.676267 5.094056 5.453805 44 H 2.643452 1.086489 2.182342 2.664882 4.135216 45 H 3.274623 1.087427 2.157135 2.844458 4.210687 46 H 6.176928 4.172755 2.770280 2.157229 1.088271 47 H 6.753317 4.687073 3.498906 2.164192 1.088442 48 H 5.815905 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530921 1.466135 4.218965 0.000000 21 C 4.713882 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937514 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478833 3.709946 1.398044 26 C 3.835227 6.192209 5.724859 10.265295 6.738288 27 C 4.829364 7.190215 6.534550 10.544233 7.369004 28 C 6.072514 8.468575 7.878824 11.887799 8.745117 29 C 6.522277 8.910687 8.509510 12.907533 9.521505 30 C 5.827671 8.132347 7.910471 12.688684 9.048795 31 C 4.498517 6.779379 6.559884 11.431721 7.715892 32 H 7.053444 8.487947 7.718830 10.087081 8.021654 33 H 5.477093 7.190436 7.022112 11.446102 8.014708 34 H 2.480551 4.225124 3.214561 7.094111 3.811798 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206898 6.598304 2.933661 37 H 4.824648 2.720400 2.721641 4.571084 2.155369 38 H 6.851592 5.052074 4.635123 2.666546 3.396762 39 H 6.157455 5.875088 4.619355 2.667642 3.397032 40 H 3.755260 4.030532 2.676094 4.581443 2.143879 41 H 4.850329 7.106892 6.274648 9.812478 6.928063 42 H 7.579575 9.970455 9.581591 13.930233 10.590084 43 H 6.472317 8.680232 8.600139 13.560178 9.809269 44 H 3.046100 4.663380 4.600715 9.539898 5.745603 45 H 2.628588 3.926687 3.452492 7.857376 4.313101 46 H 2.745296 4.784955 4.142613 8.473628 5.016073 47 H 2.699470 4.527504 4.395833 9.379282 5.559930 48 H 3.427649 5.714211 5.375818 10.151210 6.475865 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382392 0.000000 26 C 8.015845 9.055608 9.005369 7.893673 6.682477 27 C 8.709662 9.623458 9.377892 8.150406 7.057267 28 C 10.086581 11.005077 10.741869 9.496081 8.423452 29 C 10.820826 11.836213 11.701162 10.515096 9.365084 30 C 10.277863 11.387059 11.412431 10.324416 9.092490 31 C 8.921407 10.049850 10.130355 9.091846 7.832069 32 H 8.938161 9.501704 9.225481 8.337858 7.698394 33 H 8.978844 10.029888 10.219461 9.387376 8.259582 34 H 5.154809 6.032448 5.850375 4.711590 3.528581 35 H 6.801296 8.063396 8.378331 7.512410 6.140476 36 H 2.911336 4.235937 5.266801 5.286883 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291226 9.093192 8.715199 7.431273 6.435696 42 H 11.895538 12.902309 12.741574 11.536096 10.405658 43 H 10.987085 12.146552 12.256949 11.219048 9.957251 44 H 6.704997 7.876256 8.210023 7.452286 6.204407 45 H 5.303699 6.351531 6.569700 5.802661 4.636708 46 H 6.366129 7.340984 7.213207 6.059926 4.840241 47 H 6.751260 7.895284 8.042144 7.079260 5.778815 48 H 7.782371 8.869599 8.853231 7.735937 6.466342 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153485 5.153227 5.736220 6.288579 6.283257 33 H 3.376262 4.281230 4.708321 4.423156 3.540944 34 H 3.182158 3.591082 4.972838 5.854704 5.615279 35 H 2.708245 3.937502 4.875664 4.947525 4.036206 36 H 7.235185 8.258842 9.530392 9.937294 9.110487 37 H 8.322798 9.153698 10.512782 11.132015 10.466634 38 H 10.034797 10.649496 12.031957 12.830885 12.333515 39 H 8.112780 8.187419 9.485087 10.598470 10.547758 40 H 5.856696 6.111246 7.459352 8.456292 8.279977 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433400 5.669314 6.125040 5.452244 46 H 3.359961 3.613392 4.718590 5.486199 5.324564 47 H 3.996694 4.612987 5.524561 5.913844 5.448512 48 H 2.664249 3.040057 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739147 0.000000 33 H 2.919840 4.151888 0.000000 34 H 4.416840 5.368461 5.232430 0.000000 35 H 2.801576 7.009685 4.402315 3.495441 0.000000 36 H 7.760885 9.333988 8.027189 5.261108 5.198821 37 H 9.092257 9.379619 9.047736 5.700519 6.826217 38 H 10.981865 10.317006 10.832715 7.061386 8.935766 39 H 9.387630 8.350392 9.762063 4.972614 8.039951 40 H 7.076300 7.173680 7.733634 2.705557 5.586091 41 H 3.358090 5.071111 4.978659 3.152774 4.414234 42 H 3.376667 6.974585 5.196662 6.903843 5.945105 43 H 2.129151 6.963862 3.774068 6.532879 4.527396 44 H 2.968443 5.152022 2.547908 3.531927 2.452931 45 H 4.131424 4.675701 3.710335 2.390057 3.254262 46 H 4.352827 7.437192 6.381860 2.560865 3.053911 47 H 4.501099 8.582591 6.690348 3.847692 2.510264 48 H 3.199827 7.603735 5.766116 3.659113 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267775 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301477 4.942899 4.290058 0.000000 40 H 4.765343 4.284916 4.942019 2.467084 0.000000 41 H 8.180143 8.846373 10.142989 7.364164 5.437865 42 H 10.992454 12.210135 13.901726 11.580858 9.477849 43 H 9.605456 11.091008 13.059189 11.496305 9.191033 44 H 5.524114 6.711387 8.681669 7.993005 5.787228 45 H 4.824097 5.490500 7.199795 6.328381 4.282760 46 H 5.802470 6.807022 8.362288 6.283925 3.965634 47 H 5.430512 6.941624 8.820985 7.491755 5.123367 48 H 6.718692 8.074661 9.859157 7.989175 5.622559 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711630 0.000000 45 H 4.477020 7.181934 6.118734 1.767684 0.000000 46 H 3.374899 6.438150 6.187991 4.650568 4.327999 47 H 4.723718 6.817600 6.074916 4.769184 4.904313 48 H 3.318261 5.105217 4.706134 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190667704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792240677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 -0.000024 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2270 2057. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2734 2686. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000004053 0.000001266 2 9 0.000002220 0.000003232 0.000001492 3 9 -0.000001487 -0.000001082 -0.000000597 4 8 -0.000000540 -0.000000875 -0.000000328 5 7 0.000002882 -0.000000888 0.000000833 6 7 0.000003328 -0.000002754 -0.000000437 7 7 0.000005097 -0.000002058 0.000000586 8 7 -0.000001057 0.000000781 0.000000088 9 7 -0.000003027 -0.000005957 -0.000002479 10 6 0.000004415 -0.000002890 -0.000000060 11 6 0.000004817 -0.000000856 0.000000219 12 6 0.000002234 0.000000609 0.000000670 13 6 0.000000188 0.000000775 0.000000408 14 6 -0.000000527 0.000002454 0.000000582 15 6 -0.000002748 0.000002484 0.000000209 16 6 -0.000000996 0.000002088 0.000000500 17 6 -0.000000295 0.000002411 0.000000688 18 6 -0.000000985 0.000000951 0.000000268 19 6 -0.000002883 -0.000004614 -0.000002099 20 6 -0.000001499 -0.000000450 -0.000000496 21 6 -0.000000922 -0.000000528 -0.000000306 22 6 -0.000001567 -0.000001789 -0.000000871 23 6 -0.000002219 -0.000003343 -0.000001460 24 6 -0.000002829 -0.000003264 -0.000001807 25 6 -0.000002163 -0.000002028 -0.000001064 26 6 0.000000288 0.000000933 0.000000309 27 6 -0.000000615 -0.000000284 -0.000000058 28 6 -0.000000475 0.000000076 -0.000000448 29 6 0.000000425 0.000001266 0.000000587 30 6 0.000001316 0.000002366 0.000001206 31 6 0.000001337 0.000002133 0.000000708 32 1 0.000004657 -0.000004655 -0.000000497 33 1 0.000004997 0.000000852 0.000001293 34 1 -0.000000910 -0.000000808 -0.000000517 35 1 0.000000026 0.000003426 0.000001095 36 1 -0.000000213 0.000002950 0.000000918 37 1 -0.000000275 0.000000578 0.000000129 38 1 -0.000001085 -0.000001868 -0.000000820 39 1 -0.000003361 -0.000004433 -0.000002104 40 1 -0.000002612 -0.000001964 -0.000001132 41 1 -0.000001320 -0.000001252 -0.000000611 42 1 0.000000452 0.000001396 0.000000538 43 1 0.000002103 0.000003419 0.000001523 44 1 0.000002962 0.000001609 0.000001167 45 1 0.000002125 -0.000000071 0.000000366 46 1 -0.000003345 0.000001419 -0.000000241 47 1 -0.000003286 0.000003743 0.000000508 48 1 -0.000002659 0.000002706 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000002045 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 0.000000070 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= 6.37D-11 DEPred=-2.61D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00237 0.00278 0.00351 0.00642 Eigenvalues --- 0.00864 0.01158 0.01415 0.01689 0.01793 Eigenvalues --- 0.01850 0.01879 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02234 0.02243 Eigenvalues --- 0.02252 0.02260 0.02270 0.02281 0.02293 Eigenvalues --- 0.02304 0.02311 0.02322 0.02339 0.02494 Eigenvalues --- 0.02573 0.02652 0.02808 0.03808 0.04574 Eigenvalues --- 0.04953 0.05025 0.05406 0.05451 0.05596 Eigenvalues --- 0.05708 0.05949 0.05961 0.06520 0.06840 Eigenvalues --- 0.07630 0.07945 0.08306 0.09623 0.12854 Eigenvalues --- 0.15172 0.15578 0.15875 0.15907 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16017 Eigenvalues --- 0.16041 0.16086 0.16176 0.16725 0.17554 Eigenvalues --- 0.19088 0.19374 0.21211 0.22048 0.22264 Eigenvalues --- 0.22855 0.22883 0.23189 0.23883 0.24151 Eigenvalues --- 0.24590 0.24609 0.24851 0.24987 0.25032 Eigenvalues --- 0.25121 0.25620 0.25794 0.25995 0.27130 Eigenvalues --- 0.29537 0.29985 0.30787 0.31303 0.32693 Eigenvalues --- 0.33454 0.34232 0.34636 0.34958 0.35038 Eigenvalues --- 0.35088 0.35196 0.35351 0.35858 0.35951 Eigenvalues --- 0.35955 0.36003 0.36034 0.36063 0.36164 Eigenvalues --- 0.36439 0.36490 0.36593 0.36904 0.38463 Eigenvalues --- 0.39416 0.40591 0.41447 0.42529 0.42939 Eigenvalues --- 0.43277 0.43965 0.46131 0.46282 0.46948 Eigenvalues --- 0.47191 0.47428 0.47688 0.48182 0.48422 Eigenvalues --- 0.48855 0.49495 0.50234 0.51937 0.52720 Eigenvalues --- 0.53444 0.53890 0.54774 0.55888 0.60385 Eigenvalues --- 0.63739 0.67536 1.28740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.96109303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37361 0.62639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 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0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.231218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100689 6.703115 2 9 0 -1.707140 11.025981 3.033197 3 9 0 2.316907 9.183277 -0.078967 4 8 0 1.179267 8.317538 4.484316 5 7 0 1.080574 11.284219 4.983509 6 7 0 2.361966 11.070296 5.345125 7 7 0 2.167757 13.017913 4.215783 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572286 4.011930 12.032588 10 6 0 2.969810 12.137009 4.863585 11 6 0 0.986147 12.441975 4.309055 12 6 0 0.046442 10.312768 5.238649 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316075 4.393503 15 6 0 -1.256765 7.085936 3.485358 16 6 0 -1.425138 7.892693 5.822011 17 6 0 -2.169912 7.374459 8.070357 18 6 0 -0.876121 7.028286 7.795048 19 6 0 2.818157 4.523537 11.316131 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204455 6.282048 10.080699 22 6 0 0.690297 5.670409 10.936740 23 6 0 1.888761 5.153191 10.434664 24 6 0 2.176268 5.255923 9.071133 25 6 0 1.271767 5.867275 8.223116 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219468 9.178807 1.991251 28 6 0 1.313092 9.636221 0.689991 29 6 0 0.414740 10.538067 0.151303 30 6 0 -0.614915 11.000268 0.959065 31 6 0 -0.705586 10.541009 2.257561 32 1 0 4.028927 12.287440 4.991144 33 1 0 0.050761 12.814644 3.926050 34 1 0 1.005182 7.864191 5.326176 35 1 0 -2.084650 8.969945 4.122704 36 1 0 -2.727083 7.230732 8.979678 37 1 0 -1.118480 6.693112 10.485076 38 1 0 0.472188 5.595934 11.992047 39 1 0 3.102207 4.855694 8.684534 40 1 0 1.487705 5.941800 7.167872 41 1 0 1.940027 8.476311 2.378068 42 1 0 0.523893 10.870665 -0.869992 43 1 0 -1.342561 11.711135 0.596732 44 1 0 -0.908170 10.830489 5.204901 45 1 0 0.196290 9.918731 6.241035 46 1 0 -0.403634 6.452333 3.719979 47 1 0 -2.170085 6.510802 3.625974 48 1 0 -1.192586 7.383745 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842756 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380458 3.412001 5.618820 3.010004 0.000000 6 N 6.194147 4.680234 5.743139 3.117281 1.348515 7 N 7.487585 4.514546 5.759476 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520607 9 N 9.329093 12.572124 13.229081 9.013391 10.429973 10 C 7.358586 5.143789 5.794794 4.235356 2.076258 11 C 6.300205 3.299491 5.625369 4.132673 1.343207 12 C 3.965942 2.906499 5.891333 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753539 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996608 5.948152 18 C 2.538659 6.272749 8.765815 4.104599 5.463183 19 C 8.172585 11.461547 12.321229 7.984616 9.424867 20 C 3.975885 7.546077 9.495911 4.779376 6.238430 21 C 4.689342 8.627296 10.862468 6.113707 7.256332 22 C 6.060636 9.843569 11.676126 6.991435 8.191956 23 C 6.749772 10.109494 11.267712 6.776659 8.243649 24 C 6.283676 9.210379 9.958324 5.604140 7.365430 25 C 4.971442 7.900720 9.000709 4.471126 6.314656 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526341 1.356437 4.054412 3.668097 3.342682 32 H 8.275955 6.190904 6.186507 4.912998 3.114369 33 H 6.216887 2.662089 5.861945 4.670026 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848238 37 H 4.411790 8.640067 11.384278 6.627784 7.495421 38 H 6.754909 10.700274 12.727191 8.017051 9.046896 39 H 7.106426 9.650900 9.805286 5.772685 7.688337 40 H 4.913500 7.290505 7.981944 3.597324 5.786073 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029677 44 H 3.697307 2.322255 6.405754 3.345379 2.051825 45 H 3.621532 3.890921 6.706738 2.572183 2.056183 46 H 4.225617 4.805106 5.412151 2.562962 5.210230 47 H 3.540000 4.577395 6.403265 3.901180 5.932553 48 H 4.648208 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683939 0.000000 9 N 9.798346 12.007617 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852395 0.000000 11 C 2.201777 1.317803 5.759595 11.722063 2.082169 12 C 2.438614 3.586647 3.289182 9.914119 3.466210 13 C 3.203347 4.417492 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716440 15 C 5.694653 6.888339 3.133744 10.287099 6.728802 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451668 8.094547 2.300774 7.744593 7.705973 18 C 5.729326 7.612618 1.376286 6.844229 7.034465 19 C 8.872490 11.090193 6.465631 1.159209 9.981147 20 C 6.207568 8.282581 2.455603 5.378172 7.503031 21 C 7.206906 9.241023 3.728765 4.819448 8.460189 22 C 7.951064 10.066775 4.867131 3.501042 9.159493 23 C 7.819173 10.030262 5.070981 2.586522 8.998849 24 C 6.908296 9.155489 4.228859 3.502371 8.104474 25 C 6.045063 8.245795 2.849542 4.821491 7.312958 26 C 3.636328 4.166632 4.412748 11.318213 4.269683 27 C 4.016404 4.537238 5.171993 11.535200 4.479393 28 C 4.982667 4.959587 6.514443 12.860448 5.139800 29 C 5.572319 5.073726 7.181166 13.918531 5.593800 30 C 5.301344 4.735015 6.659631 13.747452 5.421044 31 C 4.384412 4.269167 5.337222 12.509206 4.779866 32 H 2.094159 2.144465 6.873708 10.875409 1.077325 33 H 3.224622 2.146377 6.090481 12.474168 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010555 36 H 7.338300 8.952408 3.340273 7.704739 8.571368 37 H 7.595547 9.492443 4.074238 5.620215 8.829002 38 H 8.815978 10.882601 5.825165 3.481569 9.991934 39 H 7.093722 9.352259 4.862516 3.484591 8.224033 40 H 5.512551 7.697316 2.492322 5.633413 6.773993 41 H 3.963612 4.904610 4.925248 10.761261 4.543012 42 H 6.484292 5.760041 8.249715 14.926873 6.360821 43 H 6.056519 5.208409 7.413727 14.635993 6.081443 44 H 3.281913 3.901858 3.765095 10.638823 4.106363 45 H 2.611304 4.194431 2.693096 8.934749 3.809270 46 H 5.622741 7.068571 2.925825 9.532208 6.708464 47 H 6.654618 7.842655 3.442579 10.482860 7.720389 48 H 5.887550 6.796170 4.133662 11.228726 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056049 4.643755 4.773397 3.903998 4.683941 18 C 6.702852 4.263112 4.240455 3.656938 4.326851 19 C 10.731124 8.839309 8.886177 8.882826 9.191947 20 C 7.543385 5.242825 5.252543 4.913264 5.438679 21 C 8.524911 6.305165 6.508579 6.130835 6.726970 22 C 9.479866 7.377960 7.568579 7.321301 7.830573 23 C 9.563690 7.550758 7.589126 7.509245 7.869098 24 C 8.702478 6.692964 6.547914 6.559342 6.807022 25 C 7.656901 5.492802 5.293716 5.201152 5.506811 26 C 3.283850 2.527462 1.516873 2.516005 3.004834 27 C 4.009354 3.634206 2.525313 3.555684 3.569901 28 C 4.590944 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892531 34 H 4.689457 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922111 5.584503 5.823327 4.937121 5.689495 37 H 8.696097 6.479502 6.811938 6.305567 7.012096 38 H 10.303436 8.248525 8.534343 8.253699 8.807562 39 H 9.009672 7.140832 6.878925 7.027151 7.141853 40 H 7.118755 4.990441 4.561758 4.567497 4.733083 41 H 4.512769 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724857 10.265298 6.738288 27 C 4.829364 7.190209 6.534546 10.544227 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431729 7.715895 32 H 7.053436 8.487906 7.718813 10.087101 8.021647 33 H 5.477093 7.190430 7.022122 11.446144 8.014729 34 H 2.480548 4.225114 3.214555 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680228 8.600139 13.560186 9.809271 44 H 3.046101 4.663366 4.600722 9.539931 5.745620 45 H 2.628581 3.926659 3.452491 7.857411 4.313115 46 H 2.745295 4.784960 4.142602 8.473589 5.016050 47 H 2.699471 4.527520 4.395828 9.379247 5.559913 48 H 3.427649 5.714220 5.375812 10.151179 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015834 9.055599 9.005371 7.893686 6.682491 27 C 8.709646 9.623443 9.377887 8.150412 7.057274 28 C 10.086566 11.005063 10.741862 9.496084 8.423457 29 C 10.820813 11.836202 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412435 10.324430 9.092504 31 C 8.921400 10.049846 10.130362 9.091863 7.832085 32 H 8.938111 9.501666 9.225493 8.337918 7.698447 33 H 8.978844 10.029899 10.219499 9.387434 8.259634 34 H 5.154793 6.032435 5.850375 4.711603 3.528598 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911341 4.235941 5.266800 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291207 9.093172 8.715188 7.431274 6.435699 42 H 11.895526 12.902298 12.741571 11.536101 10.405664 43 H 10.987079 12.146549 12.256956 11.219064 9.957266 44 H 6.704994 7.876263 8.210052 7.452335 6.204453 45 H 5.303686 6.351530 6.569730 5.802719 4.636765 46 H 6.366115 7.340963 7.213171 6.059879 4.840197 47 H 6.751259 7.895273 8.042114 7.079213 5.778770 48 H 7.782362 8.869584 8.853204 7.735901 6.466310 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153253 5.736256 6.288618 6.283291 33 H 3.376235 4.281195 4.708283 4.423121 3.540916 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110482 37 H 8.322776 9.153673 10.512759 11.131994 10.466616 38 H 10.034782 10.649475 12.031937 12.830869 12.333504 39 H 8.112803 8.187433 9.485098 10.598485 10.547780 40 H 5.856723 6.111266 7.459368 8.456309 8.280000 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416840 5.368465 5.232423 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760879 9.333936 8.027181 5.261098 5.198824 37 H 9.092238 9.379530 9.047712 5.700492 6.826216 38 H 10.981855 10.316942 10.832713 7.061367 8.935767 39 H 9.387656 8.350496 9.762140 4.972639 8.039953 40 H 7.076327 7.173779 7.733705 2.705598 5.586093 41 H 3.358089 5.071131 4.978625 3.152771 4.414233 42 H 3.376667 6.974628 5.196626 6.903841 5.945103 43 H 2.129151 6.963897 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437198 6.381844 2.560853 3.053911 47 H 4.501097 8.582597 6.690338 3.847683 2.510264 48 H 3.199827 7.603749 5.766099 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267788 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846346 10.142964 7.364174 5.437883 42 H 10.992450 12.210115 13.901709 11.580871 9.477864 43 H 9.605451 11.090992 13.059181 11.496329 9.191056 44 H 5.524096 6.711361 8.681665 7.993069 5.787292 45 H 4.824065 5.490457 7.199780 6.328459 4.282845 46 H 5.802478 6.807019 8.362272 6.283867 3.965573 47 H 5.430533 6.941641 8.820984 7.491694 5.123302 48 H 6.718704 8.074662 9.859146 7.989130 5.622516 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190381033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791953968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000012 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3499 3284. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000030 0.000003828 0.000001227 2 9 0.000002223 0.000003263 0.000001489 3 9 -0.000001436 -0.000001091 -0.000000632 4 8 -0.000000668 -0.000000819 -0.000000388 5 7 0.000003432 -0.000000842 0.000000446 6 7 0.000003199 -0.000002567 -0.000000215 7 7 0.000005281 -0.000002015 0.000000455 8 7 -0.000001108 0.000000809 -0.000000021 9 7 -0.000003130 -0.000005852 -0.000002523 10 6 0.000004381 -0.000003266 -0.000000130 11 6 0.000004552 -0.000000529 0.000000748 12 6 0.000002232 0.000000446 0.000000586 13 6 0.000000273 0.000000603 0.000000250 14 6 -0.000000716 0.000002334 0.000000609 15 6 -0.000002661 0.000002579 0.000000289 16 6 -0.000000629 0.000002125 0.000000574 17 6 -0.000000483 0.000002539 0.000000724 18 6 -0.000000957 0.000000958 0.000000066 19 6 -0.000002734 -0.000004739 -0.000002049 20 6 -0.000001395 -0.000000529 -0.000000403 21 6 -0.000001016 -0.000000517 -0.000000362 22 6 -0.000001420 -0.000001898 -0.000000909 23 6 -0.000002266 -0.000003309 -0.000001525 24 6 -0.000002716 -0.000003307 -0.000001569 25 6 -0.000002270 -0.000001918 -0.000001097 26 6 0.000000386 0.000000859 0.000000339 27 6 -0.000000569 -0.000000234 -0.000000206 28 6 -0.000000489 -0.000000050 -0.000000076 29 6 0.000000421 0.000001292 0.000000477 30 6 0.000001334 0.000002416 0.000001010 31 6 0.000001230 0.000002201 0.000000984 32 1 0.000004641 -0.000004620 -0.000000533 33 1 0.000004865 0.000000775 0.000001237 34 1 -0.000000902 -0.000000825 -0.000000449 35 1 0.000000028 0.000003464 0.000001103 36 1 -0.000000216 0.000003010 0.000000915 37 1 -0.000000298 0.000000544 0.000000112 38 1 -0.000001097 -0.000001893 -0.000000811 39 1 -0.000003391 -0.000004386 -0.000002091 40 1 -0.000002618 -0.000001916 -0.000001148 41 1 -0.000001334 -0.000001249 -0.000000674 42 1 0.000000427 0.000001416 0.000000528 43 1 0.000002108 0.000003428 0.000001523 44 1 0.000002823 0.000001674 0.000001105 45 1 0.000002113 -0.000000039 0.000000438 46 1 -0.000003367 0.000001399 -0.000000239 47 1 -0.000003334 0.000003696 0.000000497 48 1 -0.000002700 0.000002753 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 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= -4.09D-11 DEPred=-4.23D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00218 0.00304 0.00347 0.00647 Eigenvalues --- 0.00867 0.01158 0.01414 0.01690 0.01794 Eigenvalues --- 0.01853 0.01885 0.01933 0.02114 0.02122 Eigenvalues --- 0.02184 0.02192 0.02227 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02293 Eigenvalues --- 0.02303 0.02312 0.02322 0.02343 0.02524 Eigenvalues --- 0.02568 0.02676 0.02807 0.03807 0.04576 Eigenvalues --- 0.04979 0.05050 0.05440 0.05454 0.05599 Eigenvalues --- 0.05708 0.05948 0.06127 0.06517 0.06923 Eigenvalues --- 0.07658 0.08107 0.08328 0.09637 0.12865 Eigenvalues --- 0.15327 0.15600 0.15891 0.15910 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16020 Eigenvalues --- 0.16047 0.16095 0.16184 0.16718 0.17564 Eigenvalues --- 0.19112 0.19367 0.21339 0.22049 0.22239 Eigenvalues --- 0.22848 0.22936 0.23264 0.23882 0.24157 Eigenvalues --- 0.24596 0.24612 0.24921 0.24992 0.25038 Eigenvalues --- 0.25145 0.25624 0.25796 0.26150 0.27129 Eigenvalues --- 0.29544 0.30051 0.30804 0.31485 0.32733 Eigenvalues --- 0.33393 0.34161 0.34692 0.34960 0.35043 Eigenvalues --- 0.35097 0.35214 0.35350 0.35862 0.35951 Eigenvalues --- 0.35962 0.36005 0.36036 0.36068 0.36175 Eigenvalues --- 0.36442 0.36490 0.36593 0.36889 0.38449 Eigenvalues --- 0.39396 0.40623 0.41519 0.42554 0.42944 Eigenvalues --- 0.43348 0.44004 0.46141 0.46258 0.46981 Eigenvalues --- 0.47221 0.47421 0.47729 0.48197 0.48524 Eigenvalues --- 0.48862 0.49545 0.50265 0.51903 0.52797 Eigenvalues --- 0.53453 0.53922 0.54830 0.55896 0.60381 Eigenvalues --- 0.63909 0.67501 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.20637503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73348 0.26652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 0.00000 -0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 0.00000 -0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 -0.00000 0.00000 1.92935 A43 2.10614 0.00000 -0.00000 0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 0.00000 2.09817 A53 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.066832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100678 6.703111 2 9 0 -1.707135 11.025986 3.033203 3 9 0 2.316900 9.183276 -0.078972 4 8 0 1.179266 8.317531 4.484312 5 7 0 1.080580 11.284213 4.983508 6 7 0 2.361974 11.070285 5.345114 7 7 0 2.167762 13.017908 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572290 4.011947 12.032596 10 6 0 2.969818 12.136999 4.863577 11 6 0 0.986152 12.441973 4.309061 12 6 0 0.046447 10.312763 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256772 7.085939 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169917 7.374448 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818159 4.523550 11.316137 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204463 6.282037 10.080697 22 6 0 0.690290 5.670403 10.936740 23 6 0 1.888762 5.153200 10.434668 24 6 0 2.176275 5.255942 9.071139 25 6 0 1.271773 5.867290 8.223120 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313088 9.636222 0.689989 29 6 0 0.414738 10.538072 0.151305 30 6 0 -0.614915 11.000274 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028936 12.287427 4.991129 33 1 0 0.050764 12.814646 3.926065 34 1 0 1.005181 7.864185 5.326172 35 1 0 -2.084650 8.969949 4.122706 36 1 0 -2.727089 7.230718 8.979672 37 1 0 -1.118494 6.693091 10.485071 38 1 0 0.472175 5.595920 11.992045 39 1 0 3.102221 4.855724 8.684544 40 1 0 1.487717 5.941822 7.167878 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870672 -0.869990 43 1 0 -1.342558 11.711145 0.596739 44 1 0 -0.908163 10.830486 5.204906 45 1 0 0.196298 9.918724 6.241035 46 1 0 -0.403642 6.452333 3.719973 47 1 0 -2.170093 6.510807 3.625972 48 1 0 -1.192594 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380469 3.411998 5.618819 3.010006 0.000000 6 N 6.194159 4.680229 5.743130 3.117280 1.348515 7 N 7.487594 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572118 13.229086 9.013391 10.429962 10 C 7.358598 5.143783 5.794788 4.235357 2.076258 11 C 6.300213 3.299489 5.625374 4.132678 1.343207 12 C 3.965951 2.906498 5.891332 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753533 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958521 4.299318 17 C 1.712331 6.238652 9.477071 4.996611 5.948160 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172585 11.461542 12.321234 7.984616 9.424857 20 C 3.975885 7.546075 9.495914 4.779377 6.238427 21 C 4.689341 8.627296 10.862473 6.113711 7.256337 22 C 6.060636 9.843567 11.676132 6.991439 8.191957 23 C 6.749772 10.109489 11.267717 6.776660 8.243641 24 C 6.283676 9.210372 9.958326 5.604136 7.365414 25 C 4.971443 7.900714 9.000711 4.471122 6.314642 26 C 5.202105 2.364524 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356437 4.054412 3.668097 3.342679 32 H 8.275968 6.190898 6.186497 4.912998 3.114369 33 H 6.216892 2.662089 5.861957 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127752 10.550514 6.053845 6.848247 37 H 4.411789 8.640070 11.384285 6.627791 7.495434 38 H 6.754908 10.700274 12.727198 8.017057 9.046901 39 H 7.106427 9.650891 9.805286 5.772679 7.688314 40 H 4.913502 7.290497 7.981942 3.597314 5.786050 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697315 2.322255 6.405755 3.345379 2.051825 45 H 3.621545 3.890921 6.706737 2.572182 2.056183 46 H 4.225612 4.805106 5.412151 2.562962 5.210230 47 H 3.539990 4.577395 6.403265 3.901180 5.932553 48 H 4.648203 3.725872 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798338 12.007605 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852386 0.000000 11 C 2.201777 1.317803 5.759591 11.722050 2.082169 12 C 2.438614 3.586648 3.289178 9.914109 3.466210 13 C 3.203345 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287108 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451680 8.094554 2.300774 7.744593 7.705983 18 C 5.729330 7.612619 1.376286 6.844230 7.034469 19 C 8.872483 11.090182 6.465632 1.159209 9.981139 20 C 6.207569 8.282578 2.455603 5.378172 7.503032 21 C 7.206917 9.241028 3.728766 4.819448 8.460199 22 C 7.951071 10.066777 4.867131 3.501042 9.159499 23 C 7.819168 10.030254 5.070981 2.586522 8.998844 24 C 6.908280 9.155472 4.228859 3.502372 8.104458 25 C 6.045049 8.245780 2.849542 4.821491 7.312943 26 C 3.636321 4.166633 4.412748 11.318212 4.269679 27 C 4.016397 4.537240 5.171994 11.535202 4.479388 28 C 4.982659 4.959587 6.514444 12.860451 5.139793 29 C 5.572310 5.073725 7.181166 13.918532 5.593792 30 C 5.301336 4.735012 6.659631 13.747451 5.421036 31 C 4.384405 4.269164 5.337221 12.509203 4.779860 32 H 2.094159 2.144465 6.873707 10.875401 1.077325 33 H 3.224622 2.146377 6.090476 12.474154 3.139906 34 H 3.481425 5.398649 1.973874 8.148982 4.725540 35 H 5.067362 5.871768 3.315076 10.915544 6.010553 36 H 7.338314 8.952417 3.340273 7.704739 8.571382 37 H 7.595567 9.492457 4.074239 5.620215 8.829022 38 H 8.815991 10.882608 5.825165 3.481569 9.991946 39 H 7.093696 9.352234 4.862516 3.484592 8.224007 40 H 5.512525 7.697293 2.492322 5.633413 6.773968 41 H 3.963605 4.904614 4.925250 10.761265 4.543009 42 H 6.484282 5.760039 8.249715 14.926874 6.360812 43 H 6.056511 5.208404 7.413727 14.635990 6.081434 44 H 3.281914 3.901858 3.765089 10.638811 4.106363 45 H 2.611306 4.194431 2.693090 8.934737 3.809271 46 H 5.622739 7.068573 2.925831 9.532220 6.708463 47 H 6.654617 7.842655 3.442584 10.482871 7.720388 48 H 5.887546 6.796171 4.133666 11.228736 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896770 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056054 4.643760 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731113 8.839300 8.886175 8.882827 9.191955 20 C 7.543380 5.242821 5.252543 4.913265 5.438684 21 C 8.524913 6.305167 6.508582 6.130836 6.726972 22 C 9.479864 7.377959 7.568580 7.321302 7.830577 23 C 9.563680 7.550750 7.589124 7.509246 7.869105 24 C 8.702461 6.692950 6.547909 6.559344 6.807032 25 C 7.656886 5.492788 5.293711 5.201153 5.506820 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555684 3.569901 28 C 4.590949 4.769947 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689458 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922117 5.584510 5.823330 4.937120 5.689492 37 H 8.696107 6.479510 6.811943 6.305568 7.012095 38 H 10.303439 8.248527 8.534346 8.253701 8.807565 39 H 9.009649 7.140814 6.878917 7.027152 7.141866 40 H 7.118734 4.990422 4.561749 4.567498 4.733096 41 H 4.512775 3.891165 2.721137 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544229 7.369000 28 C 6.072514 8.468572 7.878821 11.887795 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827670 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487918 7.718818 10.087095 8.021650 33 H 5.477093 7.190432 7.022118 11.446131 8.014722 34 H 2.480549 4.225118 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812471 6.928057 42 H 7.579575 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560183 9.809270 44 H 3.046100 4.663369 4.600719 9.539920 5.745614 45 H 2.628583 3.926667 3.452491 7.857399 4.313110 46 H 2.745295 4.784959 4.142605 8.473600 5.016056 47 H 2.699470 4.527516 4.395830 9.379258 5.559918 48 H 3.427649 5.714217 5.375814 10.151188 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893683 6.682488 27 C 8.709651 9.623448 9.377889 8.150411 7.057273 28 C 10.086570 11.005067 10.741864 9.496084 8.423456 29 C 10.820817 11.836205 11.701160 10.515102 9.365091 30 C 10.277856 11.387054 11.412434 10.324426 9.092500 31 C 8.921401 10.049846 10.130360 9.091859 7.832081 32 H 8.938124 9.501676 9.225489 8.337902 7.698433 33 H 8.978843 10.029894 10.219487 9.387417 8.259619 34 H 5.154797 6.032438 5.850375 4.711600 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715191 7.431275 6.435699 42 H 11.895529 12.902301 12.741572 11.536101 10.405663 43 H 10.987080 12.146549 12.256954 11.219059 9.957262 44 H 6.704992 7.876258 8.210042 7.452320 6.204439 45 H 5.303688 6.351528 6.569720 5.802701 4.636748 46 H 6.366120 7.340969 7.213182 6.059893 4.840209 47 H 6.751260 7.895277 8.042123 7.079226 5.778783 48 H 7.782365 8.869588 8.853212 7.735911 6.466319 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736246 6.288606 6.283281 33 H 3.376242 4.281205 4.708294 4.423131 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322782 9.153680 10.512765 11.131999 10.466620 38 H 10.034785 10.649481 12.031942 12.830873 12.333506 39 H 8.112798 8.187430 9.485097 10.598482 10.547775 40 H 5.856717 6.111262 7.459365 8.456305 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359962 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919824 4.151888 0.000000 34 H 4.416840 5.368464 5.232425 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760881 9.333952 8.027183 5.261101 5.198824 37 H 9.092242 9.379554 9.047716 5.700500 6.826216 38 H 10.981857 10.316958 10.832711 7.061373 8.935766 39 H 9.387649 8.350468 9.762119 4.972633 8.039953 40 H 7.076320 7.173753 7.733686 2.705587 5.586093 41 H 3.358089 5.071126 4.978635 3.152772 4.414233 42 H 3.376667 6.974615 5.196636 6.903842 5.945103 43 H 2.129151 6.963886 3.774053 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390062 3.254261 46 H 4.352827 7.437197 6.381848 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199827 7.603745 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846353 10.142971 7.364172 5.437879 42 H 10.992451 12.210120 13.901713 11.580868 9.477861 43 H 9.605452 11.090995 13.059182 11.496323 9.191051 44 H 5.524100 6.711365 8.681663 7.993050 5.787274 45 H 4.824075 5.490467 7.199782 6.328436 4.282821 46 H 5.802476 6.807020 8.362277 6.283884 3.965590 47 H 5.430527 6.941637 8.820985 7.491711 5.123320 48 H 6.718701 8.074662 9.859150 7.989143 5.622528 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904310 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190668291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792241232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1936 185. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000000 0.000003840 0.000001219 2 9 0.000002233 0.000003241 0.000001476 3 9 -0.000001412 -0.000001100 -0.000000639 4 8 -0.000000644 -0.000000835 -0.000000401 5 7 0.000003311 -0.000000814 0.000000416 6 7 0.000003215 -0.000002575 -0.000000127 7 7 0.000005235 -0.000002045 0.000000426 8 7 -0.000001082 0.000000751 -0.000000029 9 7 -0.000003062 -0.000005920 -0.000002461 10 6 0.000004420 -0.000003199 -0.000000145 11 6 0.000004579 -0.000000576 0.000000727 12 6 0.000002236 0.000000453 0.000000592 13 6 0.000000248 0.000000667 0.000000268 14 6 -0.000000700 0.000002331 0.000000595 15 6 -0.000002671 0.000002555 0.000000267 16 6 -0.000000716 0.000002199 0.000000536 17 6 -0.000000430 0.000002562 0.000000719 18 6 -0.000000984 0.000000945 0.000000152 19 6 -0.000002941 -0.000004578 -0.000002250 20 6 -0.000001415 -0.000000510 -0.000000454 21 6 -0.000000979 -0.000000514 -0.000000312 22 6 -0.000001319 -0.000001930 -0.000000919 23 6 -0.000002231 -0.000003347 -0.000001450 24 6 -0.000002740 -0.000003336 -0.000001493 25 6 -0.000002237 -0.000001960 -0.000001078 26 6 0.000000331 0.000000887 0.000000337 27 6 -0.000000597 -0.000000227 -0.000000155 28 6 -0.000000501 -0.000000010 -0.000000138 29 6 0.000000396 0.000001292 0.000000499 30 6 0.000001320 0.000002392 0.000001074 31 6 0.000001296 0.000002173 0.000000940 32 1 0.000004646 -0.000004628 -0.000000517 33 1 0.000004904 0.000000770 0.000001235 34 1 -0.000000902 -0.000000828 -0.000000450 35 1 0.000000036 0.000003442 0.000001112 36 1 -0.000000218 0.000003006 0.000000918 37 1 -0.000000295 0.000000571 0.000000112 38 1 -0.000001093 -0.000001864 -0.000000846 39 1 -0.000003424 -0.000004401 -0.000002101 40 1 -0.000002629 -0.000001935 -0.000001163 41 1 -0.000001313 -0.000001258 -0.000000662 42 1 0.000000431 0.000001410 0.000000529 43 1 0.000002108 0.000003420 0.000001516 44 1 0.000002869 0.000001663 0.000001119 45 1 0.000002108 -0.000000030 0.000000419 46 1 -0.000003367 0.000001399 -0.000000240 47 1 -0.000003328 0.000003704 0.000000498 48 1 -0.000002695 0.000002746 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000032 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= 3.18D-11 DEPred=-5.07D-12 R=-6.28D+00 Trust test=-6.28D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00232 0.00284 0.00349 0.00642 Eigenvalues --- 0.00865 0.01158 0.01416 0.01689 0.01794 Eigenvalues --- 0.01851 0.01879 0.01934 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02234 0.02243 Eigenvalues --- 0.02252 0.02260 0.02270 0.02281 0.02293 Eigenvalues --- 0.02304 0.02311 0.02322 0.02340 0.02497 Eigenvalues --- 0.02572 0.02651 0.02807 0.03806 0.04572 Eigenvalues --- 0.04948 0.05031 0.05403 0.05451 0.05594 Eigenvalues --- 0.05708 0.05957 0.05974 0.06520 0.06841 Eigenvalues --- 0.07642 0.07935 0.08312 0.09622 0.12855 Eigenvalues --- 0.15155 0.15587 0.15874 0.15906 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16044 0.16091 0.16176 0.16723 0.17553 Eigenvalues --- 0.19095 0.19364 0.21265 0.22047 0.22273 Eigenvalues --- 0.22873 0.22881 0.23213 0.23883 0.24153 Eigenvalues --- 0.24592 0.24605 0.24890 0.24986 0.25035 Eigenvalues --- 0.25148 0.25601 0.25789 0.26024 0.27149 Eigenvalues --- 0.29543 0.30002 0.30800 0.31313 0.32702 Eigenvalues --- 0.33433 0.34219 0.34640 0.34959 0.35039 Eigenvalues --- 0.35091 0.35198 0.35347 0.35858 0.35950 Eigenvalues --- 0.35951 0.36004 0.36036 0.36063 0.36164 Eigenvalues --- 0.36438 0.36489 0.36599 0.36894 0.38473 Eigenvalues --- 0.39409 0.40620 0.41428 0.42521 0.42949 Eigenvalues --- 0.43325 0.43968 0.46136 0.46279 0.46949 Eigenvalues --- 0.47168 0.47391 0.47678 0.48196 0.48437 Eigenvalues --- 0.48859 0.49506 0.50219 0.51864 0.52702 Eigenvalues --- 0.53445 0.53891 0.54786 0.55903 0.60388 Eigenvalues --- 0.63766 0.67500 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.13342809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05460565D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.323452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901555 8.100708 6.703122 2 9 0 -1.707149 11.025969 3.033186 3 9 0 2.316922 9.183285 -0.078957 4 8 0 1.179271 8.317551 4.484324 5 7 0 1.080560 11.284229 4.983512 6 7 0 2.361948 11.070317 5.345145 7 7 0 2.167742 13.017922 4.215784 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572279 4.011899 12.032574 10 6 0 2.969793 12.137028 4.863604 11 6 0 0.986135 12.441978 4.309046 12 6 0 0.046430 10.312774 5.238647 13 6 0 0.063906 9.133636 4.236211 14 6 0 -1.255961 8.316072 4.393501 15 6 0 -1.256750 7.085930 3.485361 16 6 0 -1.425135 7.892693 5.822011 17 6 0 -2.169903 7.374477 8.070364 18 6 0 -0.876116 7.028291 7.795049 19 6 0 2.818152 4.523513 11.316120 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204432 6.282082 10.080704 22 6 0 0.690317 5.670435 10.936742 23 6 0 1.888758 5.153176 10.434656 24 6 0 2.176246 5.255874 9.071119 25 6 0 1.271748 5.867234 8.223105 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219476 9.178813 1.991257 28 6 0 1.313101 9.636224 0.689996 29 6 0 0.414745 10.538062 0.151302 30 6 0 -0.614917 11.000258 0.959058 31 6 0 -0.705589 10.541002 2.257555 32 1 0 4.028907 12.287467 4.991176 33 1 0 0.050751 12.814638 3.926026 34 1 0 1.005184 7.864200 5.326181 35 1 0 -2.084650 8.969936 4.122698 36 1 0 -2.727071 7.230757 8.979687 37 1 0 -1.118439 6.693181 10.485087 38 1 0 0.472223 5.595987 11.992054 39 1 0 3.102169 4.855612 8.684513 40 1 0 1.487670 5.941733 7.167856 41 1 0 1.940038 8.476324 2.378079 42 1 0 0.523900 10.870658 -0.869994 43 1 0 -1.342566 11.711119 0.596721 44 1 0 -0.908184 10.830491 5.204893 45 1 0 0.196274 9.918740 6.241035 46 1 0 -0.403617 6.452332 3.719989 47 1 0 -2.170068 6.510791 3.625975 48 1 0 -1.192567 7.383735 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842746 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380437 3.412006 5.618821 3.010002 0.000000 6 N 6.194122 4.680243 5.743153 3.117284 1.348515 7 N 7.487564 4.514554 5.759471 4.810684 2.185650 8 N 2.551247 5.225003 7.395849 2.800231 4.520613 9 N 9.329092 12.572133 13.229072 9.013390 10.429992 10 C 7.358562 5.143799 5.794804 4.235355 2.076258 11 C 6.300187 3.299496 5.625358 4.132666 1.343207 12 C 3.965922 2.906500 5.891333 2.415212 1.441611 13 C 3.993313 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789684 2.436926 3.823270 15 C 3.753551 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958520 4.299314 17 C 1.712331 6.238645 9.477068 4.996602 5.948136 18 C 2.538659 6.272749 8.765812 4.104596 5.463179 19 C 8.172584 11.461556 12.321221 7.984615 9.424883 20 C 3.975885 7.546081 9.495906 4.779373 6.238433 21 C 4.689343 8.627290 10.862455 6.113693 7.256311 22 C 6.060637 9.843566 11.676112 6.991423 8.191943 23 C 6.749771 10.109501 11.267705 6.776658 8.243663 24 C 6.283674 9.210396 9.958325 5.604151 7.365468 25 C 4.971440 7.900736 9.000712 4.471139 6.314693 26 C 5.202097 2.364524 3.614915 2.348164 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737240 3.611890 2.346640 4.928514 4.934605 30 C 6.828644 2.344278 3.602020 4.779490 4.376243 31 C 5.526334 1.356437 4.054412 3.668097 3.342687 32 H 8.275930 6.190915 6.186524 4.912999 3.114369 33 H 6.216873 2.662088 5.861924 4.670016 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357290 6.088781 3.348068 4.014412 36 H 2.443360 7.127745 10.550510 6.053835 6.848218 37 H 4.411791 8.640050 11.384259 6.627761 7.495375 38 H 6.754911 10.700266 12.727173 8.017034 9.046869 39 H 7.106424 9.650924 9.805293 5.772707 7.688395 40 H 4.913497 7.290530 7.981956 3.597355 5.786135 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894441 43 H 7.263171 2.557091 4.498704 5.743642 5.029683 44 H 3.697288 2.322254 6.405753 3.345378 2.051826 45 H 3.621507 3.890921 6.706739 2.572183 2.056182 46 H 4.225627 4.805107 5.412155 2.562963 5.210230 47 H 3.540020 4.577393 6.403266 3.901181 5.932553 48 H 4.648220 3.725872 4.679934 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683943 0.000000 9 N 9.798360 12.007638 7.607373 0.000000 10 C 1.318799 1.356072 6.144576 10.852412 0.000000 11 C 2.201777 1.317803 5.759601 11.722085 2.082169 12 C 2.438614 3.586647 3.289190 9.914136 3.466210 13 C 3.203352 4.417490 2.956324 9.966150 4.225892 14 C 4.645509 5.818997 2.463978 10.009657 5.716441 15 C 5.694657 6.888338 3.133736 10.287082 6.728805 16 C 4.966557 6.461942 1.301183 8.865992 6.184522 17 C 6.451644 8.094530 2.300774 7.744592 7.705950 18 C 5.729315 7.612613 1.376286 6.844229 7.034456 19 C 8.872502 11.090211 6.465630 1.159209 9.981160 20 C 6.207565 8.282583 2.455603 5.378171 7.503029 21 C 7.206873 9.240998 3.728763 4.819448 8.460156 22 C 7.951040 10.066759 4.867129 3.501042 9.159467 23 C 7.819181 10.030276 5.070980 2.586522 8.998858 24 C 6.908336 9.155531 4.228859 3.502371 8.104516 25 C 6.045102 8.245833 2.849543 4.821491 7.312997 26 C 3.636338 4.166632 4.412749 11.318214 4.269691 27 C 4.016416 4.537234 5.171993 11.535196 4.479400 28 C 4.982681 4.959584 6.514442 12.860443 5.139811 29 C 5.572334 5.073729 7.181165 13.918529 5.593814 30 C 5.301358 4.735021 6.659632 13.747455 5.421058 31 C 4.384424 4.269172 5.337224 12.509210 4.779877 32 H 2.094159 2.144465 6.873709 10.875423 1.077325 33 H 3.224622 2.146377 6.090488 12.474193 3.139906 34 H 3.481430 5.398646 1.973874 8.148982 4.725540 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338271 8.952387 3.340273 7.704738 8.571341 37 H 7.595487 9.492392 4.074234 5.620216 8.828940 38 H 8.815937 10.882567 5.825162 3.481569 9.991890 39 H 7.093790 9.352326 4.862517 3.484591 8.224104 40 H 5.512623 7.697381 2.492325 5.633413 6.774065 41 H 3.963621 4.904603 4.925246 10.761254 4.543016 42 H 6.484307 5.760043 8.249714 14.926871 6.360836 43 H 6.056533 5.208418 7.413729 14.635998 6.081458 44 H 3.281912 3.901860 3.765105 10.638843 4.106363 45 H 2.611301 4.194432 2.693104 8.934770 3.809268 46 H 5.622745 7.068569 2.925813 9.532185 6.708466 47 H 6.654621 7.842654 3.442570 10.482840 7.720391 48 H 5.887556 6.796170 4.133655 11.228708 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891817 2.504385 1.499503 2.477732 17 C 7.056037 4.643742 4.773392 3.903999 4.683947 18 C 6.702850 4.263110 4.240453 3.656937 4.326849 19 C 10.731144 8.839324 8.886180 8.882822 9.191931 20 C 7.543391 5.242831 5.252543 4.913263 5.438671 21 C 8.524894 6.305151 6.508568 6.130832 6.726968 22 C 9.479856 7.377953 7.568571 7.321297 7.830568 23 C 9.563706 7.550771 7.589128 7.509243 7.869083 24 C 8.702517 6.692996 6.547927 6.559341 6.807001 25 C 7.656938 5.492834 5.293731 5.201152 5.506791 26 C 3.283844 2.527462 1.516873 2.516005 3.004835 27 C 4.009344 3.634206 2.525313 3.555684 3.569903 28 C 4.590935 4.769948 3.793247 4.696683 4.574079 29 C 4.608494 5.105634 4.333819 5.071958 5.082033 30 C 3.983006 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567142 33 H 1.077275 2.825299 3.694071 4.707773 5.892525 34 H 4.689455 2.631044 1.919768 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922096 5.584489 5.823320 4.937121 5.689502 37 H 8.696056 6.479469 6.811917 6.305561 7.012101 38 H 10.303413 8.248508 8.534330 8.253695 8.807560 39 H 9.009732 7.140879 6.878947 7.027151 7.141826 40 H 7.118815 4.990493 4.561786 4.567498 4.733054 41 H 4.512758 3.891164 2.721137 3.781801 3.657694 42 H 5.431865 6.152618 5.413148 6.115407 6.038543 43 H 4.442787 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182342 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176913 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815892 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466135 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534543 10.544224 7.368995 28 C 6.072513 8.468568 7.878817 11.887787 8.745109 29 C 6.522275 8.910680 8.509506 12.907529 9.521501 30 C 5.827668 8.132339 7.910469 12.688692 9.048796 31 C 4.498514 6.779369 6.559882 11.431733 7.715896 32 H 7.053431 8.487880 7.718800 10.087111 8.021641 33 H 5.477092 7.190424 7.022124 11.446167 8.014738 34 H 2.480546 4.225108 3.214551 7.094110 3.811792 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720410 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581443 2.143879 41 H 4.850328 7.106883 6.274638 9.812460 6.928050 42 H 7.579574 9.970449 9.581586 13.930226 10.590079 43 H 6.472314 8.680224 8.600139 13.560190 9.809273 44 H 3.046101 4.663356 4.600724 9.539950 5.745629 45 H 2.628576 3.926641 3.452488 7.857429 4.313122 46 H 2.745294 4.784964 4.142596 8.473567 5.016037 47 H 2.699472 4.527532 4.395827 9.379229 5.559906 48 H 3.427650 5.714225 5.375809 10.151162 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015823 9.055590 9.005372 7.893697 6.682502 27 C 8.709634 9.623432 9.377883 8.150418 7.057281 28 C 10.086554 11.005051 10.741858 9.496089 8.423463 29 C 10.820803 11.836193 11.701158 10.515110 9.365100 30 C 10.277845 11.387047 11.412437 10.324440 9.092514 31 C 8.921391 10.049839 10.130365 9.091876 7.832098 32 H 8.938071 9.501634 9.225499 8.337961 7.698486 33 H 8.978835 10.029897 10.219518 9.387472 8.259670 34 H 5.154780 6.032424 5.850374 4.711614 3.528611 35 H 6.801295 8.063396 8.378332 7.512413 6.140480 36 H 2.911345 4.235943 5.266798 5.286874 4.292105 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291193 9.093159 8.715181 7.431277 6.435704 42 H 11.895515 12.902288 12.741568 11.536107 10.405670 43 H 10.987071 12.146544 12.256960 11.219075 9.957277 44 H 6.704986 7.876261 8.210068 7.452367 6.204485 45 H 5.303669 6.351523 6.569746 5.802757 4.636804 46 H 6.366110 7.340953 7.213152 6.059851 4.840170 47 H 6.751264 7.895272 8.042098 7.079184 5.778743 48 H 7.782359 8.869577 8.853189 7.735880 6.466291 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153516 5.153265 5.736273 6.288637 6.283309 33 H 3.376221 4.281176 4.708262 4.423102 3.540902 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235172 8.258832 9.530385 9.937286 9.110478 37 H 8.322757 9.153654 10.512740 11.131976 10.466598 38 H 10.034768 10.649459 12.031920 12.830854 12.333492 39 H 8.112822 8.187446 9.485110 10.598499 10.547798 40 H 5.856746 6.111284 7.459384 8.456325 8.280019 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359965 3.613398 4.718595 5.486204 5.324567 47 H 3.996694 4.612987 5.524560 5.913841 5.448509 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739187 0.000000 33 H 2.919806 4.151888 0.000000 34 H 4.416841 5.368465 5.232420 0.000000 35 H 2.801574 7.009696 4.402312 3.495439 0.000000 36 H 7.760874 9.333904 8.027173 5.261091 5.198826 37 H 9.092220 9.379460 9.047681 5.700471 6.826212 38 H 10.981844 10.316889 10.832699 7.061352 8.935765 39 H 9.387676 8.350572 9.762194 4.972659 8.039956 40 H 7.076349 7.173853 7.733759 2.705630 5.586096 41 H 3.358089 5.071140 4.978606 3.152770 4.414234 42 H 3.376666 6.974649 5.196608 6.903841 5.945103 43 H 2.129151 6.963916 3.774038 6.532880 4.527393 44 H 2.968442 5.152021 2.547920 3.531936 2.452934 45 H 4.131426 4.675692 3.710346 2.390069 3.254258 46 H 4.352829 7.437202 6.381837 2.560849 3.053911 47 H 4.501096 8.582601 6.690333 3.847680 2.510263 48 H 3.199827 7.603756 5.766090 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765328 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846325 10.142945 7.364184 5.437900 42 H 10.992447 12.210097 13.901694 11.580883 9.477879 43 H 9.605447 11.090975 13.059170 11.496348 9.191075 44 H 5.524084 6.711334 8.681654 7.993113 5.787339 45 H 4.824045 5.490417 7.199761 6.328513 4.282907 46 H 5.802483 6.807021 8.362266 6.283832 3.965534 47 H 5.430547 6.941658 8.820989 7.491656 5.123260 48 H 6.718711 8.074665 9.859143 7.989104 5.622489 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118737 1.767684 0.000000 46 H 3.374904 6.438154 6.187994 4.650570 4.327994 47 H 4.723720 6.817598 6.074912 4.769186 4.904307 48 H 3.318258 5.105217 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190912582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792485496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2237 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000079 0.000003778 0.000001189 2 9 0.000002224 0.000003276 0.000001498 3 9 -0.000001374 -0.000001116 -0.000000670 4 8 -0.000000659 -0.000000805 -0.000000422 5 7 0.000003481 -0.000000851 0.000000297 6 7 0.000003212 -0.000002545 -0.000000107 7 7 0.000005335 -0.000002013 0.000000387 8 7 -0.000001176 0.000000764 0.000000088 9 7 -0.000003121 -0.000005854 -0.000002517 10 6 0.000004382 -0.000003300 -0.000000146 11 6 0.000004483 -0.000000462 0.000000898 12 6 0.000002138 0.000000339 0.000000560 13 6 0.000000309 0.000000654 0.000000227 14 6 -0.000000706 0.000002319 0.000000609 15 6 -0.000002638 0.000002590 0.000000290 16 6 -0.000000554 0.000002142 0.000000591 17 6 -0.000000365 0.000002520 0.000000723 18 6 -0.000000935 0.000000938 0.000000072 19 6 -0.000002661 -0.000004792 -0.000001976 20 6 -0.000001412 -0.000000504 -0.000000497 21 6 -0.000001001 -0.000000530 -0.000000402 22 6 -0.000001463 -0.000001883 -0.000000887 23 6 -0.000002322 -0.000003276 -0.000001553 24 6 -0.000002695 -0.000003298 -0.000001627 25 6 -0.000002348 -0.000001870 -0.000001074 26 6 0.000000316 0.000000895 0.000000391 27 6 -0.000000533 -0.000000233 -0.000000247 28 6 -0.000000621 0.000000021 -0.000000011 29 6 0.000000454 0.000001275 0.000000466 30 6 0.000001384 0.000002386 0.000000986 31 6 0.000001268 0.000002174 0.000000989 32 1 0.000004640 -0.000004609 -0.000000543 33 1 0.000004861 0.000000748 0.000001243 34 1 -0.000000917 -0.000000848 -0.000000416 35 1 0.000000013 0.000003479 0.000001102 36 1 -0.000000236 0.000003054 0.000000915 37 1 -0.000000306 0.000000526 0.000000125 38 1 -0.000001097 -0.000001892 -0.000000816 39 1 -0.000003385 -0.000004387 -0.000002095 40 1 -0.000002603 -0.000001921 -0.000001132 41 1 -0.000001325 -0.000001261 -0.000000689 42 1 0.000000411 0.000001412 0.000000555 43 1 0.000002103 0.000003430 0.000001519 44 1 0.000002833 0.000001684 0.000001092 45 1 0.000002126 -0.000000008 0.000000420 46 1 -0.000003376 0.000001405 -0.000000232 47 1 -0.000003347 0.000003681 0.000000498 48 1 -0.000002716 0.000002764 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 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= -5.68D-11 DEPred=-1.32D-11 R= 4.30D+00 Trust test= 4.30D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00160 0.00220 0.00306 0.00346 0.00644 Eigenvalues --- 0.00869 0.01160 0.01419 0.01690 0.01795 Eigenvalues --- 0.01853 0.01886 0.01933 0.02114 0.02122 Eigenvalues --- 0.02184 0.02192 0.02227 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02293 Eigenvalues --- 0.02304 0.02312 0.02322 0.02343 0.02520 Eigenvalues --- 0.02570 0.02677 0.02806 0.03808 0.04576 Eigenvalues --- 0.04983 0.05047 0.05430 0.05455 0.05597 Eigenvalues --- 0.05708 0.05936 0.06038 0.06519 0.06913 Eigenvalues --- 0.07649 0.08099 0.08321 0.09624 0.12864 Eigenvalues --- 0.15275 0.15589 0.15891 0.15911 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16019 Eigenvalues --- 0.16049 0.16088 0.16184 0.16718 0.17557 Eigenvalues --- 0.19101 0.19370 0.21352 0.22049 0.22235 Eigenvalues --- 0.22853 0.22932 0.23267 0.23883 0.24152 Eigenvalues --- 0.24593 0.24613 0.24899 0.24992 0.25035 Eigenvalues --- 0.25153 0.25615 0.25801 0.26129 0.27142 Eigenvalues --- 0.29545 0.30050 0.30807 0.31475 0.32723 Eigenvalues --- 0.33402 0.34151 0.34685 0.34960 0.35040 Eigenvalues --- 0.35093 0.35207 0.35347 0.35862 0.35951 Eigenvalues --- 0.35956 0.36004 0.36035 0.36066 0.36170 Eigenvalues --- 0.36439 0.36489 0.36591 0.36922 0.38454 Eigenvalues --- 0.39408 0.40652 0.41536 0.42587 0.42946 Eigenvalues --- 0.43321 0.44018 0.46135 0.46265 0.46985 Eigenvalues --- 0.47199 0.47400 0.47715 0.48202 0.48434 Eigenvalues --- 0.48857 0.49538 0.50253 0.51880 0.52795 Eigenvalues --- 0.53460 0.53904 0.54822 0.55888 0.60386 Eigenvalues --- 0.63884 0.67501 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.78009619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45637 0.54363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 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-0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.416550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100694 6.703117 2 9 0 -1.707142 11.025978 3.033194 3 9 0 2.316911 9.183279 -0.078965 4 8 0 1.179268 8.317541 4.484318 5 7 0 1.080570 11.284221 4.983509 6 7 0 2.361961 11.070301 5.345129 7 7 0 2.167753 13.017915 4.215784 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572285 4.011923 12.032585 10 6 0 2.969806 12.137013 4.863590 11 6 0 0.986144 12.441976 4.309053 12 6 0 0.046439 10.312769 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256762 7.085935 3.485358 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169910 7.374463 8.070359 18 6 0 -0.876119 7.028287 7.795048 19 6 0 2.818156 4.523532 11.316128 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204449 6.282056 10.080700 22 6 0 0.690302 5.670415 10.936741 23 6 0 1.888760 5.153188 10.434662 24 6 0 2.176262 5.255911 9.071129 25 6 0 1.271762 5.867265 8.223113 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219470 9.178809 1.991252 28 6 0 1.313094 9.636222 0.689993 29 6 0 0.414742 10.538066 0.151303 30 6 0 -0.614915 11.000265 0.959063 31 6 0 -0.705587 10.541007 2.257559 32 1 0 4.028922 12.287446 4.991152 33 1 0 0.050758 12.814643 3.926045 34 1 0 1.005182 7.864192 5.326177 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727080 7.230739 8.979680 37 1 0 -1.118470 6.693129 10.485078 38 1 0 0.472197 5.595947 11.992049 39 1 0 3.102198 4.855674 8.684529 40 1 0 1.487696 5.941784 7.167868 41 1 0 1.940030 8.476314 2.378070 42 1 0 0.523895 10.870664 -0.869992 43 1 0 -1.342562 11.711132 0.596729 44 1 0 -0.908173 10.830489 5.204899 45 1 0 0.196286 9.918733 6.241035 46 1 0 -0.403630 6.452333 3.719981 47 1 0 -2.170081 6.510800 3.625974 48 1 0 -1.192582 7.383743 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380453 3.412002 5.618820 3.010004 0.000000 6 N 6.194140 4.680236 5.743142 3.117282 1.348515 7 N 7.487579 4.514548 5.759475 4.810689 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520608 9 N 9.329093 12.572126 13.229078 9.013390 10.429977 10 C 7.358580 5.143791 5.794796 4.235356 2.076258 11 C 6.300201 3.299493 5.625366 4.132672 1.343207 12 C 3.965937 2.906499 5.891332 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753542 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996607 5.948148 18 C 2.538659 6.272749 8.765815 4.104598 5.463182 19 C 8.172584 11.461549 12.321227 7.984615 9.424870 20 C 3.975885 7.546078 9.495910 4.779375 6.238430 21 C 4.689342 8.627295 10.862465 6.113703 7.256327 22 C 6.060637 9.843568 11.676122 6.991432 8.191952 23 C 6.749771 10.109496 11.267710 6.776659 8.243652 24 C 6.283675 9.210383 9.958324 5.604143 7.365439 25 C 4.971441 7.900724 9.000710 4.471129 6.314665 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356436 4.054412 3.668097 3.342683 32 H 8.275949 6.190907 6.186511 4.912999 3.114369 33 H 6.216883 2.662089 5.861941 4.670024 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014411 36 H 2.443359 7.127749 10.550512 6.053840 6.848233 37 H 4.411790 8.640063 11.384274 6.627778 7.495410 38 H 6.754910 10.700272 12.727187 8.017047 9.046889 39 H 7.106425 9.650906 9.805287 5.772690 7.688350 40 H 4.913499 7.290511 7.981947 3.597331 5.786088 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029678 44 H 3.697302 2.322254 6.405754 3.345379 2.051825 45 H 3.621526 3.890921 6.706738 2.572183 2.056183 46 H 4.225619 4.805106 5.412153 2.562963 5.210230 47 H 3.540005 4.577394 6.403266 3.901180 5.932553 48 H 4.648211 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798349 12.007622 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852399 0.000000 11 C 2.201777 1.317803 5.759596 11.722067 2.082169 12 C 2.438614 3.586647 3.289184 9.914123 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694654 6.888339 3.133742 10.287095 6.728803 16 C 4.966560 6.461945 1.301183 8.865993 6.184525 17 C 6.451662 8.094542 2.300774 7.744592 7.705967 18 C 5.729323 7.612617 1.376286 6.844229 7.034463 19 C 8.872492 11.090196 6.465630 1.159209 9.981149 20 C 6.207567 8.282581 2.455603 5.378171 7.503031 21 C 7.206898 9.241016 3.728765 4.819448 8.460181 22 C 7.951058 10.066771 4.867130 3.501042 9.159486 23 C 7.819174 10.030265 5.070980 2.586522 8.998851 24 C 6.908305 9.155499 4.228859 3.502371 8.104484 25 C 6.045072 8.245804 2.849542 4.821491 7.312967 26 C 3.636330 4.166633 4.412748 11.318213 4.269685 27 C 4.016406 4.537237 5.171993 11.535198 4.479394 28 C 4.982670 4.959586 6.514443 12.860446 5.139802 29 C 5.572322 5.073727 7.181166 13.918530 5.593803 30 C 5.301347 4.735017 6.659632 13.747453 5.421047 31 C 4.384415 4.269168 5.337222 12.509207 4.779868 32 H 2.094159 2.144465 6.873708 10.875412 1.077325 33 H 3.224622 2.146377 6.090482 12.474173 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871769 3.315077 10.915544 6.010555 36 H 7.338292 8.952402 3.340273 7.704739 8.571361 37 H 7.595532 9.492430 4.074237 5.620215 8.828987 38 H 8.815968 10.882592 5.825164 3.481569 9.991923 39 H 7.093738 9.352275 4.862516 3.484591 8.224050 40 H 5.512568 7.697332 2.492323 5.633413 6.774010 41 H 3.963613 4.904609 4.925248 10.761259 4.543013 42 H 6.484295 5.760041 8.249715 14.926872 6.360824 43 H 6.056522 5.208411 7.413728 14.635994 6.081446 44 H 3.281913 3.901859 3.765097 10.638827 4.106363 45 H 2.611304 4.194431 2.693098 8.934754 3.809270 46 H 5.622742 7.068571 2.925822 9.532202 6.708465 47 H 6.654619 7.842655 3.442577 10.482855 7.720389 48 H 5.887551 6.796171 4.133661 11.228722 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056045 4.643751 4.773396 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731129 8.839312 8.886178 8.882825 9.191943 20 C 7.543386 5.242826 5.252543 4.913264 5.438677 21 C 8.524907 6.305161 6.508576 6.130835 6.726969 22 C 9.479863 7.377958 7.568577 7.321300 7.830572 23 C 9.563693 7.550761 7.589126 7.509245 7.869094 24 C 8.702487 6.692972 6.547917 6.559342 6.807017 25 C 7.656909 5.492809 5.293720 5.201152 5.506806 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009352 3.634206 2.525313 3.555684 3.569902 28 C 4.590942 4.769948 3.793247 4.696683 4.574079 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694077 4.707776 5.892530 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922107 5.584499 5.823325 4.937121 5.689497 37 H 8.696087 6.479494 6.811933 6.305566 7.012097 38 H 10.303430 8.248521 8.534339 8.253698 8.807562 39 H 9.009686 7.140843 6.878930 7.027151 7.141846 40 H 7.118769 4.990454 4.561765 4.567497 4.733076 41 H 4.512767 3.891164 2.721137 3.781801 3.657693 42 H 5.431870 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265298 6.738287 27 C 4.829364 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887790 8.745111 29 C 6.522276 8.910682 8.509507 12.907530 9.521502 30 C 5.827669 8.132341 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053435 8.487899 7.718810 10.087103 8.021645 33 H 5.477093 7.190428 7.022122 11.446149 8.014731 34 H 2.480547 4.225113 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274641 9.812465 6.928053 42 H 7.579574 9.970451 9.581588 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560187 9.809272 44 H 3.046101 4.663363 4.600722 9.539935 5.745622 45 H 2.628580 3.926654 3.452490 7.857415 4.313116 46 H 2.745294 4.784961 4.142601 8.473584 5.016047 47 H 2.699471 4.527523 4.395828 9.379243 5.559912 48 H 3.427649 5.714221 5.375812 10.151175 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893689 6.682494 27 C 8.709643 9.623440 9.377886 8.150413 7.057276 28 C 10.086563 11.005060 10.741861 9.496085 8.423458 29 C 10.820811 11.836200 11.701159 10.515104 9.365094 30 C 10.277852 11.387052 11.412435 10.324432 9.092506 31 C 8.921398 10.049844 10.130363 9.091866 7.832088 32 H 8.938101 9.501658 9.225494 8.337928 7.698456 33 H 8.978842 10.029898 10.219503 9.387443 8.259642 34 H 5.154790 6.032432 5.850374 4.711606 3.528601 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093169 8.715186 7.431274 6.435701 42 H 11.895523 12.902295 12.741570 11.536103 10.405665 43 H 10.987077 12.146548 12.256957 11.219066 9.957268 44 H 6.704992 7.876262 8.210056 7.452342 6.204460 45 H 5.303681 6.351528 6.569734 5.802728 4.636774 46 H 6.366115 7.340961 7.213167 6.059873 4.840190 47 H 6.751260 7.895273 8.042110 7.079206 5.778763 48 H 7.782362 8.869583 8.853201 7.735896 6.466306 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153255 5.736260 6.288622 6.283295 33 H 3.376232 4.281191 4.708278 4.423117 3.540914 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322771 9.153669 10.512755 11.131990 10.466612 38 H 10.034778 10.649471 12.031933 12.830865 12.333501 39 H 8.112808 8.187436 9.485101 10.598488 10.547784 40 H 5.856729 6.111270 7.459372 8.456313 8.280004 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739177 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760877 9.333928 8.027178 5.261096 5.198824 37 H 9.092234 9.379513 9.047704 5.700487 6.826215 38 H 10.981852 10.316928 10.832709 7.061364 8.935766 39 H 9.387661 8.350514 9.762153 4.972644 8.039954 40 H 7.076332 7.173797 7.733718 2.705606 5.586093 41 H 3.358089 5.071133 4.978621 3.152771 4.414233 42 H 3.376667 6.974632 5.196623 6.903841 5.945103 43 H 2.129151 6.963901 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675694 3.710343 2.390066 3.254259 46 H 4.352828 7.437199 6.381843 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603751 5.766097 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846341 10.142959 7.364176 5.437887 42 H 10.992449 12.210110 13.901705 11.580873 9.477868 43 H 9.605450 11.090988 13.059178 11.496334 9.191061 44 H 5.524093 6.711354 8.681662 7.993079 5.787304 45 H 4.824060 5.490447 7.199775 6.328471 4.282860 46 H 5.802480 6.807020 8.362271 6.283859 3.965564 47 H 5.430536 6.941645 8.820985 7.491685 5.123292 48 H 6.718706 8.074663 9.859146 7.989124 5.622510 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650570 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190698315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792271245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2384 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 0.000003807 0.000001201 2 9 0.000002263 0.000003241 0.000001457 3 9 -0.000001360 -0.000001119 -0.000000685 4 8 -0.000000681 -0.000000830 -0.000000389 5 7 0.000003277 -0.000000764 0.000000343 6 7 0.000003178 -0.000002612 -0.000000130 7 7 0.000005233 -0.000002042 0.000000406 8 7 -0.000001073 0.000000773 -0.000000080 9 7 -0.000003145 -0.000005860 -0.000002541 10 6 0.000004468 -0.000003162 -0.000000141 11 6 0.000004569 -0.000000616 0.000000811 12 6 0.000002197 0.000000425 0.000000581 13 6 0.000000287 0.000000738 0.000000200 14 6 -0.000000704 0.000002316 0.000000643 15 6 -0.000002657 0.000002567 0.000000270 16 6 -0.000000795 0.000002226 0.000000460 17 6 -0.000000415 0.000002546 0.000000696 18 6 -0.000001049 0.000000911 0.000000314 19 6 -0.000002572 -0.000004835 -0.000001896 20 6 -0.000001406 -0.000000502 -0.000000464 21 6 -0.000000979 -0.000000509 -0.000000366 22 6 -0.000001503 -0.000001834 -0.000000877 23 6 -0.000002381 -0.000003247 -0.000001567 24 6 -0.000002711 -0.000003318 -0.000001700 25 6 -0.000002295 -0.000001931 -0.000001079 26 6 0.000000284 0.000000943 0.000000297 27 6 -0.000000653 -0.000000204 -0.000000096 28 6 -0.000000533 -0.000000017 -0.000000075 29 6 0.000000395 0.000001318 0.000000456 30 6 0.000001302 0.000002383 0.000001130 31 6 0.000001369 0.000002083 0.000000992 32 1 0.000004652 -0.000004620 -0.000000522 33 1 0.000004929 0.000000744 0.000001248 34 1 -0.000000880 -0.000000833 -0.000000444 35 1 0.000000045 0.000003435 0.000001121 36 1 -0.000000209 0.000003020 0.000000911 37 1 -0.000000287 0.000000570 0.000000120 38 1 -0.000001075 -0.000001873 -0.000000809 39 1 -0.000003381 -0.000004427 -0.000002095 40 1 -0.000002617 -0.000001943 -0.000001166 41 1 -0.000001308 -0.000001258 -0.000000683 42 1 0.000000430 0.000001414 0.000000519 43 1 0.000002105 0.000003427 0.000001505 44 1 0.000002901 0.000001646 0.000001115 45 1 0.000002117 -0.000000016 0.000000416 46 1 -0.000003379 0.000001403 -0.000000244 47 1 -0.000003332 0.000003692 0.000000495 48 1 -0.000002703 0.000002744 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000002042 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 0.000000037 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -2.00D-11 DEPred=-1.42D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00198 0.00263 0.00290 0.00356 0.00640 Eigenvalues --- 0.00864 0.01158 0.01418 0.01689 0.01795 Eigenvalues --- 0.01851 0.01880 0.01933 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02233 0.02243 Eigenvalues --- 0.02252 0.02261 0.02270 0.02281 0.02294 Eigenvalues --- 0.02306 0.02311 0.02323 0.02340 0.02490 Eigenvalues --- 0.02575 0.02655 0.02800 0.03804 0.04572 Eigenvalues --- 0.04947 0.05024 0.05396 0.05447 0.05592 Eigenvalues --- 0.05708 0.05935 0.05957 0.06521 0.06850 Eigenvalues --- 0.07631 0.08022 0.08318 0.09613 0.12854 Eigenvalues --- 0.15112 0.15585 0.15882 0.15908 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16018 Eigenvalues --- 0.16046 0.16087 0.16181 0.16722 0.17556 Eigenvalues --- 0.19097 0.19356 0.21248 0.22047 0.22273 Eigenvalues --- 0.22880 0.22893 0.23234 0.23882 0.24149 Eigenvalues --- 0.24594 0.24614 0.24861 0.24988 0.25033 Eigenvalues --- 0.25154 0.25595 0.25800 0.26046 0.27162 Eigenvalues --- 0.29546 0.30016 0.30811 0.31252 0.32700 Eigenvalues --- 0.33416 0.34204 0.34658 0.34960 0.35035 Eigenvalues --- 0.35088 0.35198 0.35348 0.35859 0.35950 Eigenvalues --- 0.35952 0.36003 0.36036 0.36064 0.36164 Eigenvalues --- 0.36442 0.36489 0.36602 0.36896 0.38496 Eigenvalues --- 0.39425 0.40578 0.41515 0.42570 0.42946 Eigenvalues --- 0.43300 0.43915 0.46130 0.46278 0.46941 Eigenvalues --- 0.47153 0.47367 0.47658 0.48195 0.48462 Eigenvalues --- 0.48856 0.49458 0.50276 0.51895 0.52693 Eigenvalues --- 0.53465 0.53885 0.54805 0.55905 0.60398 Eigenvalues --- 0.63756 0.67516 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.40980455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98031927D-03 Skip linear search -- no minimum in search direction. 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 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09350 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 0.00000 0.00000 1.22899 D6 -0.86698 0.00000 0.00000 0.00000 0.00000 -0.86698 D7 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000031 0.000004 NO Predicted change in Energy=-1.193314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100712 6.703122 2 9 0 -1.707151 11.025965 3.033184 3 9 0 2.316929 9.183292 -0.078954 4 8 0 1.179273 8.317552 4.484325 5 7 0 1.080554 11.284231 4.983513 6 7 0 2.361943 11.070322 5.345147 7 7 0 2.167732 13.017928 4.215788 8 7 0 -0.478475 7.325591 6.511437 9 7 0 3.572276 4.011891 12.032573 10 6 0 2.969785 12.137036 4.863608 11 6 0 0.986126 12.441981 4.309048 12 6 0 0.046427 10.312774 5.238647 13 6 0 0.063907 9.133636 4.236211 14 6 0 -1.255959 8.316069 4.393500 15 6 0 -1.256745 7.085926 3.485359 16 6 0 -1.425134 7.892691 5.822009 17 6 0 -2.169900 7.374482 8.070364 18 6 0 -0.876114 7.028292 7.795049 19 6 0 2.818149 4.523507 11.316118 20 6 0 0.069870 6.386679 8.713197 21 6 0 -0.204422 6.282101 10.080707 22 6 0 0.690327 5.670453 10.936745 23 6 0 1.888757 5.153172 10.434655 24 6 0 2.176235 5.255850 9.071114 25 6 0 1.271738 5.867212 8.223100 26 6 0 0.189273 9.631604 2.808901 27 6 0 1.219480 9.178816 1.991258 28 6 0 1.313106 9.636228 0.689998 29 6 0 0.414748 10.538064 0.151303 30 6 0 -0.614916 11.000257 0.959058 31 6 0 -0.705589 10.541000 2.257554 32 1 0 4.028899 12.287477 4.991180 33 1 0 0.050742 12.814638 3.926028 34 1 0 1.005186 7.864200 5.326182 35 1 0 -2.084648 8.969931 4.122695 36 1 0 -2.727067 7.230765 8.979688 37 1 0 -1.118420 6.693218 10.485092 38 1 0 0.472241 5.596021 11.992060 39 1 0 3.102149 4.855571 8.684505 40 1 0 1.487652 5.941696 7.167848 41 1 0 1.940043 8.476328 2.378080 42 1 0 0.523903 10.870661 -0.869993 43 1 0 -1.342567 11.711116 0.596720 44 1 0 -0.908188 10.830488 5.204892 45 1 0 0.196271 9.918740 6.241035 46 1 0 -0.403611 6.452330 3.719988 47 1 0 -2.170062 6.510786 3.625973 48 1 0 -1.192561 7.383732 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842741 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650077 4.215774 4.781975 0.000000 5 N 5.380429 3.412006 5.618820 3.010003 0.000000 6 N 6.194115 4.680242 5.743151 3.117285 1.348515 7 N 7.487555 4.514553 5.759472 4.810686 2.185650 8 N 2.551247 5.225003 7.395850 2.800232 4.520614 9 N 9.329092 12.572135 13.229073 9.013392 10.429997 10 C 7.358554 5.143798 5.794804 4.235357 2.076258 11 C 6.300178 3.299496 5.625359 4.132668 1.343207 12 C 3.965915 2.906500 5.891332 2.415213 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065545 5.789685 2.436926 3.823270 15 C 3.753555 3.991394 5.465749 2.906719 5.033209 16 C 1.731890 4.204103 7.105635 2.958520 4.299313 17 C 1.712331 6.238641 9.477068 4.996601 5.948129 18 C 2.538659 6.272747 8.765813 4.104595 5.463177 19 C 8.172583 11.461557 12.321221 7.984616 9.424888 20 C 3.975885 7.546080 9.495906 4.779373 6.238433 21 C 4.689343 8.627283 10.862451 6.113687 7.256297 22 C 6.060637 9.843560 11.676108 6.991418 8.191932 23 C 6.749770 10.109502 11.267705 6.776659 8.243666 24 C 6.283673 9.210402 9.958330 5.604158 7.365485 25 C 4.971439 7.900742 9.000718 4.471147 6.314710 26 C 5.202094 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614240 2.343116 2.637949 3.661374 28 C 7.501920 4.067412 1.343168 4.019171 4.604809 29 C 7.737239 3.611889 2.346640 4.928514 4.934604 30 C 6.828640 2.344278 3.602020 4.779490 4.376243 31 C 5.526330 1.356436 4.054412 3.668096 3.342686 32 H 8.275923 6.190915 6.186523 4.913001 3.114369 33 H 6.216863 2.662088 5.861925 4.670017 2.126249 34 H 4.149037 4.755141 5.716307 0.971883 3.437981 35 H 2.842794 2.357289 6.088782 3.348068 4.014411 36 H 2.443360 7.127740 10.550510 6.053833 6.848210 37 H 4.411792 8.640037 11.384251 6.627749 7.495349 38 H 6.754911 10.700256 12.727167 8.017026 9.046851 39 H 7.106423 9.650935 9.805303 5.772718 7.688423 40 H 4.913495 7.290542 7.981967 3.597372 5.786167 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761188 4.498501 2.586097 5.967964 5.894441 43 H 7.263167 2.557091 4.498704 5.743642 5.029682 44 H 3.697279 2.322254 6.405752 3.345378 2.051825 45 H 3.621499 3.890921 6.706739 2.572183 2.056182 46 H 4.225631 4.805106 5.412158 2.562964 5.210230 47 H 3.540027 4.577392 6.403269 3.901181 5.932553 48 H 4.648223 3.725872 4.679936 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683945 0.000000 9 N 9.798368 12.007646 7.607373 0.000000 10 C 1.318799 1.356072 6.144578 10.852421 0.000000 11 C 2.201777 1.317803 5.759603 11.722091 2.082169 12 C 2.438614 3.586647 3.289191 9.914139 3.466210 13 C 3.203352 4.417491 2.956325 9.966151 4.225893 14 C 4.645510 5.818997 2.463978 10.009657 5.716442 15 C 5.694657 6.888339 3.133734 10.287079 6.728806 16 C 4.966557 6.461941 1.301183 8.865992 6.184522 17 C 6.451639 8.094522 2.300774 7.744591 7.705943 18 C 5.729314 7.612611 1.376286 6.844229 7.034455 19 C 8.872509 11.090217 6.465630 1.159209 9.981168 20 C 6.207566 8.282583 2.455602 5.378171 7.503030 21 C 7.206859 9.240982 3.728762 4.819448 8.460140 22 C 7.951029 10.066747 4.867128 3.501042 9.159456 23 C 7.819186 10.030281 5.070979 2.586522 8.998864 24 C 6.908357 9.155551 4.228860 3.502371 8.104539 25 C 6.045123 8.245853 2.849544 4.821491 7.313019 26 C 3.636337 4.166633 4.412749 11.318215 4.269691 27 C 4.016415 4.537235 5.171993 11.535197 4.479400 28 C 4.982680 4.959585 6.514442 12.860444 5.139810 29 C 5.572332 5.073729 7.181166 13.918531 5.593813 30 C 5.301356 4.735021 6.659632 13.747457 5.421057 31 C 4.384423 4.269172 5.337224 12.509212 4.779877 32 H 2.094159 2.144465 6.873712 10.875433 1.077325 33 H 3.224622 2.146377 6.090488 12.474198 3.139906 34 H 3.481431 5.398648 1.973875 8.148982 4.725542 35 H 5.067367 5.871770 3.315077 10.915545 6.010558 36 H 7.338264 8.952377 3.340273 7.704737 8.571332 37 H 7.595459 9.492362 4.074231 5.620217 8.828911 38 H 8.815917 10.882546 5.825161 3.481569 9.991869 39 H 7.093824 9.352360 4.862519 3.484591 8.224142 40 H 5.512661 7.697417 2.492327 5.633414 6.774103 41 H 3.963620 4.904605 4.925247 10.761255 4.543016 42 H 6.484305 5.760044 8.249715 14.926872 6.360835 43 H 6.056531 5.208418 7.413728 14.636000 6.081457 44 H 3.281912 3.901859 3.765105 10.638846 4.106363 45 H 2.611301 4.194431 2.693106 8.934774 3.809268 46 H 5.622746 7.068571 2.925812 9.532181 6.708468 47 H 6.654622 7.842655 3.442568 10.482836 7.720392 48 H 5.887556 6.796171 4.133653 11.228705 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549709 1.529042 0.000000 16 C 5.366494 2.891816 2.504384 1.499502 2.477732 17 C 7.056029 4.643736 4.773389 3.903999 4.683950 18 C 6.702847 4.263108 4.240452 3.656937 4.326849 19 C 10.731149 8.839327 8.886181 8.882822 9.191928 20 C 7.543390 5.242830 5.252543 4.913263 5.438671 21 C 8.524879 6.305140 6.508562 6.130830 6.726970 22 C 9.479845 7.377945 7.568566 7.321296 7.830569 23 C 9.563710 7.550773 7.589129 7.509242 7.869081 24 C 8.702534 6.693008 6.547934 6.559342 6.806995 25 C 7.656955 5.492846 5.293738 5.201153 5.506785 26 C 3.283845 2.527462 1.516873 2.516005 3.004836 27 C 4.009345 3.634205 2.525313 3.555685 3.569904 28 C 4.590936 4.769948 3.793247 4.696684 4.574081 29 C 4.608495 5.105633 4.333819 5.071958 5.082035 30 C 3.983007 4.384620 3.832076 4.405813 4.702778 31 C 3.268679 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122290 6.637698 7.567143 33 H 1.077275 2.825299 3.694072 4.707773 5.892525 34 H 4.689456 2.631044 1.919768 2.487340 3.018389 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922087 5.584482 5.823318 4.937122 5.689506 37 H 8.696028 6.479447 6.811905 6.305558 7.012105 38 H 10.303393 8.248494 8.534321 8.253693 8.807563 39 H 9.009761 7.140899 6.878958 7.027153 7.141818 40 H 7.118846 4.990517 4.561800 4.567500 4.733044 41 H 4.512759 3.891164 2.721137 3.781802 3.657695 42 H 5.431866 6.152618 5.413148 6.115407 6.038544 43 H 4.442787 5.043030 4.676267 5.094054 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844453 4.210681 46 H 6.176915 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016269 2.496439 3.708751 1.398662 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520822 4.937508 3.753229 2.447126 2.417365 25 C 4.140160 3.760327 2.478831 3.709945 1.398044 26 C 3.835225 6.192196 5.724854 10.265300 6.738286 27 C 4.829363 7.190205 6.534543 10.544225 7.368995 28 C 6.072513 8.468567 7.878817 11.887788 8.745109 29 C 6.522275 8.910678 8.509505 12.907530 9.521500 30 C 5.827668 8.132336 7.910467 12.688693 9.048796 31 C 4.498513 6.779366 6.559881 11.431734 7.715895 32 H 7.053431 8.487874 7.718799 10.087120 8.021642 33 H 5.477090 7.190415 7.022121 11.446171 8.014737 34 H 2.480547 4.225107 3.214551 7.094111 3.811792 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824640 2.720412 2.721640 4.571086 2.155368 38 H 6.851588 5.052081 4.635123 2.666546 3.396761 39 H 6.157457 5.875081 4.619354 2.667641 3.397032 40 H 3.755261 4.030520 2.676091 4.581444 2.143879 41 H 4.850329 7.106883 6.274639 9.812461 6.928050 42 H 7.579574 9.970447 9.581586 13.930227 10.590078 43 H 6.472313 8.680221 8.600137 13.560191 9.809272 44 H 3.046098 4.663349 4.600721 9.539952 5.745628 45 H 2.628575 3.926634 3.452485 7.857433 4.313121 46 H 2.745294 4.784967 4.142597 8.473564 5.016037 47 H 2.699473 4.527537 4.395828 9.379225 5.559905 48 H 3.427650 5.714227 5.375809 10.151159 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015817 9.055585 9.005372 7.893703 6.682509 27 C 8.709629 9.623428 9.377884 8.150424 7.057288 28 C 10.086549 11.005047 10.741858 9.496095 8.423469 29 C 10.820797 11.836188 11.701158 10.515115 9.365106 30 C 10.277839 11.387041 11.412437 10.324446 9.092520 31 C 8.921385 10.049834 10.130365 9.091882 7.832104 32 H 8.938055 9.501622 9.225505 8.337986 7.698509 33 H 8.978820 10.029886 10.219520 9.387486 8.259684 34 H 5.154774 6.032420 5.850374 4.711620 3.528618 35 H 6.801293 8.063394 8.378332 7.512415 6.140482 36 H 2.911347 4.235944 5.266797 5.286872 4.292102 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137043 1.079687 41 H 8.291189 9.093155 8.715182 7.431283 6.435711 42 H 11.895510 12.902284 12.741569 11.536113 10.405676 43 H 10.987065 12.146539 12.256960 11.219081 9.957283 44 H 6.704974 7.876253 8.210070 7.452377 6.204495 45 H 5.303657 6.351514 6.569749 5.802770 4.636818 46 H 6.366113 7.340954 7.213149 6.059844 4.840162 47 H 6.751269 7.895276 8.042095 7.079175 5.778733 48 H 7.782361 8.869578 8.853187 7.735875 6.466286 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153516 5.153265 5.736273 6.288636 6.283308 33 H 3.376222 4.281178 4.708263 4.423103 3.540903 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036203 36 H 7.235170 8.258831 9.530384 9.937285 9.110476 37 H 8.322745 9.153644 10.512730 11.131965 10.466586 38 H 10.034760 10.649452 12.031913 12.830847 12.333483 39 H 8.112833 8.187457 9.485120 10.598509 10.547809 40 H 5.856759 6.111297 7.459395 8.456337 8.280030 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359966 3.613399 4.718597 5.486205 5.324568 47 H 3.996695 4.612989 5.524562 5.913843 5.448509 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739187 0.000000 33 H 2.919807 4.151888 0.000000 34 H 4.416841 5.368467 5.232421 0.000000 35 H 2.801573 7.009696 4.402311 3.495440 0.000000 36 H 7.760871 9.333896 8.027163 5.261090 5.198826 37 H 9.092208 9.379430 9.047654 5.700461 6.826208 38 H 10.981835 10.316866 10.832680 7.061345 8.935763 39 H 9.387687 8.350614 9.762219 4.972669 8.039959 40 H 7.076361 7.173894 7.733785 2.705648 5.586098 41 H 3.358089 5.071140 4.978607 3.152770 4.414234 42 H 3.376667 6.974647 5.196609 6.903841 5.945102 43 H 2.129151 6.963915 3.774038 6.532880 4.527393 44 H 2.968442 5.152021 2.547919 3.531936 2.452933 45 H 4.131426 4.675692 3.710345 2.390070 3.254258 46 H 4.352829 7.437204 6.381837 2.560848 3.053911 47 H 4.501097 8.582602 6.690332 3.847680 2.510263 48 H 3.199828 7.603757 5.766091 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267806 0.000000 38 H 4.688533 2.450509 0.000000 39 H 6.301463 4.942900 4.290058 0.000000 40 H 4.765324 4.284915 4.942020 2.467087 0.000000 41 H 8.180133 8.846316 10.142939 7.364195 5.437913 42 H 10.992446 12.210086 13.901687 11.580893 9.477890 43 H 9.605444 11.090963 13.059161 11.496359 9.191087 44 H 5.524076 6.711313 8.681640 7.993131 5.787360 45 H 4.824037 5.490394 7.199746 6.328534 4.282934 46 H 5.802487 6.807027 8.362269 6.283822 3.965521 47 H 5.430552 6.941668 8.820996 7.491642 5.123243 48 H 6.718714 8.074668 9.859145 7.989097 5.622481 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374907 6.438156 6.187994 4.650570 4.327994 47 H 4.723722 6.817599 6.074912 4.769186 4.904307 48 H 3.318260 5.105219 4.706136 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191248719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792821633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000012 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1711 1593. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 1647. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000181 0.000003822 0.000001230 2 9 0.000002178 0.000003303 0.000001527 3 9 -0.000001419 -0.000001102 -0.000000638 4 8 -0.000000590 -0.000000834 -0.000000417 5 7 0.000003504 -0.000000920 0.000000347 6 7 0.000003261 -0.000002501 -0.000000088 7 7 0.000005392 -0.000002019 0.000000425 8 7 -0.000001210 0.000000768 0.000000091 9 7 -0.000003158 -0.000005831 -0.000002543 10 6 0.000004303 -0.000003326 -0.000000168 11 6 0.000004479 -0.000000480 0.000000806 12 6 0.000002154 0.000000344 0.000000560 13 6 0.000000225 0.000000650 0.000000296 14 6 -0.000000679 0.000002324 0.000000573 15 6 -0.000002642 0.000002609 0.000000309 16 6 -0.000000415 0.000002051 0.000000736 17 6 -0.000000395 0.000002523 0.000000734 18 6 -0.000000874 0.000000990 -0.000000081 19 6 -0.000002648 -0.000004800 -0.000001989 20 6 -0.000001412 -0.000000520 -0.000000477 21 6 -0.000001003 -0.000000521 -0.000000405 22 6 -0.000001476 -0.000001889 -0.000000906 23 6 -0.000002300 -0.000003280 -0.000001552 24 6 -0.000002717 -0.000003275 -0.000001622 25 6 -0.000002333 -0.000001888 -0.000001080 26 6 0.000000408 0.000000810 0.000000450 27 6 -0.000000446 -0.000000280 -0.000000306 28 6 -0.000000644 0.000000045 -0.000000041 29 6 0.000000507 0.000001234 0.000000476 30 6 0.000001403 0.000002402 0.000000921 31 6 0.000001167 0.000002274 0.000000935 32 1 0.000004630 -0.000004612 -0.000000545 33 1 0.000004826 0.000000805 0.000001235 34 1 -0.000000944 -0.000000839 -0.000000437 35 1 -0.000000019 0.000003487 0.000001089 36 1 -0.000000246 0.000003045 0.000000926 37 1 -0.000000303 0.000000511 0.000000129 38 1 -0.000001103 -0.000001901 -0.000000799 39 1 -0.000003375 -0.000004382 -0.000002092 40 1 -0.000002598 -0.000001914 -0.000001115 41 1 -0.000001341 -0.000001247 -0.000000677 42 1 0.000000408 0.000001407 0.000000571 43 1 0.000002098 0.000003428 0.000001533 44 1 0.000002804 0.000001705 0.000001092 45 1 0.000002137 -0.000000034 0.000000417 46 1 -0.000003366 0.000001408 -0.000000228 47 1 -0.000003343 0.000003691 0.000000502 48 1 -0.000002704 0.000002756 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005831 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000048 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= 7.28D-12 DEPred=-1.19D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00168 0.00222 0.00310 0.00346 0.00641 Eigenvalues --- 0.00870 0.01161 0.01423 0.01690 0.01796 Eigenvalues --- 0.01853 0.01887 0.01934 0.02114 0.02122 Eigenvalues --- 0.02184 0.02192 0.02226 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02293 Eigenvalues --- 0.02304 0.02312 0.02322 0.02345 0.02521 Eigenvalues --- 0.02572 0.02673 0.02805 0.03808 0.04578 Eigenvalues --- 0.04980 0.05046 0.05430 0.05456 0.05595 Eigenvalues --- 0.05708 0.05897 0.05992 0.06520 0.06917 Eigenvalues --- 0.07642 0.08156 0.08323 0.09619 0.12863 Eigenvalues --- 0.15251 0.15578 0.15893 0.15914 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16019 Eigenvalues --- 0.16048 0.16081 0.16186 0.16721 0.17568 Eigenvalues --- 0.19088 0.19378 0.21318 0.22048 0.22231 Eigenvalues --- 0.22854 0.22927 0.23263 0.23877 0.24156 Eigenvalues --- 0.24577 0.24613 0.24882 0.24991 0.25036 Eigenvalues --- 0.25156 0.25598 0.25808 0.26134 0.27158 Eigenvalues --- 0.29542 0.30055 0.30808 0.31542 0.32699 Eigenvalues --- 0.33396 0.34152 0.34701 0.34961 0.35041 Eigenvalues --- 0.35092 0.35202 0.35349 0.35862 0.35951 Eigenvalues --- 0.35962 0.36005 0.36034 0.36066 0.36171 Eigenvalues --- 0.36437 0.36489 0.36594 0.36919 0.38468 Eigenvalues --- 0.39407 0.40617 0.41563 0.42607 0.42943 Eigenvalues --- 0.43325 0.44042 0.46135 0.46261 0.47021 Eigenvalues --- 0.47200 0.47386 0.47724 0.48205 0.48407 Eigenvalues --- 0.48858 0.49558 0.50288 0.51936 0.52796 Eigenvalues --- 0.53449 0.53890 0.54832 0.55883 0.60385 Eigenvalues --- 0.63896 0.67503 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.68793756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41163 0.58837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 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2.77059 R32 2.69723 0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 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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 0.000019 0.000004 NO Predicted change in Energy=-1.686039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100703 6.703119 2 9 0 -1.707146 11.025973 3.033190 3 9 0 2.316918 9.183283 -0.078960 4 8 0 1.179270 8.317546 4.484321 5 7 0 1.080564 11.284225 4.983511 6 7 0 2.361953 11.070310 5.345138 7 7 0 2.167745 13.017920 4.215786 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572282 4.011909 12.032579 10 6 0 2.969797 12.137023 4.863598 11 6 0 0.986137 12.441978 4.309051 12 6 0 0.046433 10.312771 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255962 8.316072 4.393501 15 6 0 -1.256755 7.085931 3.485359 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169905 7.374473 8.070362 18 6 0 -0.876117 7.028290 7.795049 19 6 0 2.818153 4.523521 11.316123 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204438 6.282074 10.080703 22 6 0 0.690312 5.670430 10.936742 23 6 0 1.888759 5.153181 10.434659 24 6 0 2.176251 5.255886 9.071123 25 6 0 1.271752 5.867244 8.223108 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219474 9.178812 1.991255 28 6 0 1.313099 9.636224 0.689995 29 6 0 0.414745 10.538065 0.151302 30 6 0 -0.614916 11.000261 0.959061 31 6 0 -0.705587 10.541004 2.257557 32 1 0 4.028912 12.287459 4.991164 33 1 0 0.050752 12.814641 3.926037 34 1 0 1.005184 7.864196 5.326179 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727074 7.230752 8.979684 37 1 0 -1.118450 6.693164 10.485084 38 1 0 0.472214 5.595976 11.992053 39 1 0 3.102178 4.855633 8.684519 40 1 0 1.487678 5.941749 7.167860 41 1 0 1.940035 8.476320 2.378075 42 1 0 0.523899 10.870662 -0.869993 43 1 0 -1.342564 11.711125 0.596725 44 1 0 -0.908180 10.830489 5.204895 45 1 0 0.196279 9.918736 6.241035 46 1 0 -0.403622 6.452332 3.719985 47 1 0 -2.170073 6.510794 3.625974 48 1 0 -1.192573 7.383738 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380442 3.412004 5.618820 3.010003 0.000000 6 N 6.194129 4.680239 5.743147 3.117283 1.348515 7 N 7.487569 4.514550 5.759474 4.810688 2.185650 8 N 2.551247 5.225002 7.395850 2.800232 4.520611 9 N 9.329093 12.572130 13.229075 9.013391 10.429986 10 C 7.358568 5.143794 5.794800 4.235356 2.076258 11 C 6.300191 3.299494 5.625363 4.132670 1.343207 12 C 3.965927 2.906499 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753548 3.991395 5.465748 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958520 4.299314 17 C 1.712331 6.238646 9.477069 4.996604 5.948139 18 C 2.538659 6.272749 8.765814 4.104597 5.463179 19 C 8.172584 11.461553 12.321224 7.984616 9.424878 20 C 3.975885 7.546079 9.495908 4.779374 6.238431 21 C 4.689343 8.627291 10.862459 6.113696 7.256315 22 C 6.060637 9.843566 11.676116 6.991426 8.191945 23 C 6.749771 10.109498 11.267707 6.776659 8.243658 24 C 6.283674 9.210391 9.958326 5.604148 7.365458 25 C 4.971440 7.900732 9.000712 4.471136 6.314683 26 C 5.202098 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737241 3.611890 2.346640 4.928514 4.934603 30 C 6.828644 2.344278 3.602020 4.779490 4.376241 31 C 5.526335 1.356436 4.054412 3.668097 3.342684 32 H 8.275937 6.190910 6.186517 4.912999 3.114369 33 H 6.216875 2.662088 5.861934 4.670021 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127745 10.550511 6.053836 6.848222 37 H 4.411791 8.640053 11.384265 6.627767 7.495386 38 H 6.754910 10.700266 12.727178 8.017039 9.046874 39 H 7.106424 9.650917 9.805292 5.772701 7.688380 40 H 4.913498 7.290523 7.981954 3.597347 5.786119 41 H 6.502932 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894439 43 H 7.263172 2.557091 4.498704 5.743642 5.029680 44 H 3.697292 2.322254 6.405753 3.345378 2.051825 45 H 3.621514 3.890921 6.706738 2.572183 2.056182 46 H 4.225625 4.805107 5.412154 2.562963 5.210230 47 H 3.540015 4.577394 6.403267 3.901181 5.932553 48 H 4.648216 3.725872 4.679935 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683942 0.000000 9 N 9.798356 12.007632 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852407 0.000000 11 C 2.201777 1.317803 5.759599 11.722077 2.082169 12 C 2.438614 3.586647 3.289187 9.914130 3.466210 13 C 3.203350 4.417492 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694655 6.888339 3.133738 10.287088 6.728804 16 C 4.966559 6.461943 1.301183 8.865993 6.184523 17 C 6.451651 8.094533 2.300774 7.744592 7.705956 18 C 5.729319 7.612614 1.376286 6.844229 7.034459 19 C 8.872499 11.090205 6.465630 1.159209 9.981157 20 C 6.207566 8.282582 2.455603 5.378171 7.503030 21 C 7.206882 9.241003 3.728763 4.819448 8.460164 22 C 7.951046 10.066761 4.867129 3.501042 9.159474 23 C 7.819179 10.030271 5.070980 2.586522 8.998856 24 C 6.908326 9.155520 4.228859 3.502371 8.104506 25 C 6.045092 8.245823 2.849543 4.821491 7.312987 26 C 3.636334 4.166633 4.412749 11.318214 4.269688 27 C 4.016411 4.537236 5.171993 11.535197 4.479397 28 C 4.982675 4.959586 6.514443 12.860445 5.139806 29 C 5.572327 5.073728 7.181166 13.918530 5.593808 30 C 5.301351 4.735019 6.659632 13.747454 5.421052 31 C 4.384419 4.269170 5.337223 12.509209 4.779872 32 H 2.094159 2.144465 6.873710 10.875420 1.077325 33 H 3.224622 2.146377 6.090485 12.474184 3.139906 34 H 3.481429 5.398648 1.973874 8.148982 4.725541 35 H 5.067366 5.871770 3.315077 10.915545 6.010556 36 H 7.338279 8.952391 3.340273 7.704739 8.571348 37 H 7.595503 9.492403 4.074235 5.620216 8.828956 38 H 8.815947 10.882574 5.825163 3.481569 9.991901 39 H 7.093772 9.352309 4.862517 3.484591 8.224086 40 H 5.512605 7.697365 2.492324 5.633413 6.774047 41 H 3.963617 4.904607 4.925247 10.761257 4.543015 42 H 6.484300 5.760043 8.249715 14.926871 6.360830 43 H 6.056527 5.208415 7.413728 14.635996 6.081452 44 H 3.281913 3.901859 3.765101 10.638836 4.106363 45 H 2.611302 4.194431 2.693102 8.934763 3.809269 46 H 5.622744 7.068571 2.925817 9.532193 6.708466 47 H 6.654620 7.842655 3.442573 10.482846 7.720390 48 H 5.887554 6.796171 4.133657 11.228714 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643744 4.773393 3.903999 4.683946 18 C 6.702849 4.263110 4.240454 3.656937 4.326850 19 C 10.731137 8.839319 8.886179 8.882824 9.191936 20 C 7.543388 5.242828 5.252543 4.913263 5.438674 21 C 8.524896 6.305153 6.508571 6.130833 6.726969 22 C 9.479856 7.377954 7.568573 7.321298 7.830570 23 C 9.563700 7.550766 7.589127 7.509243 7.869088 24 C 8.702506 6.692987 6.547923 6.559342 6.807007 25 C 7.656928 5.492824 5.293727 5.201152 5.506797 26 C 3.283847 2.527462 1.516873 2.516005 3.004835 27 C 4.009349 3.634205 2.525313 3.555684 3.569903 28 C 4.590940 4.769948 3.793247 4.696684 4.574080 29 C 4.608497 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567141 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689456 2.631043 1.919767 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584491 5.823322 4.937121 5.689501 37 H 8.696064 6.479476 6.811922 6.305563 7.012100 38 H 10.303416 8.248511 8.534332 8.253696 8.807562 39 H 9.009716 7.140866 6.878941 7.027151 7.141834 40 H 7.118800 4.990479 4.561779 4.567498 4.733062 41 H 4.512764 3.891164 2.721137 3.781801 3.657694 42 H 5.431868 6.152618 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466134 4.218964 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468569 7.878818 11.887789 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132339 7.910469 12.688691 9.048796 31 C 4.498514 6.779369 6.559882 11.431731 7.715895 32 H 7.053433 8.487887 7.718805 10.087110 8.021643 33 H 5.477092 7.190422 7.022122 11.446159 8.014734 34 H 2.480547 4.225110 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581444 2.143879 41 H 4.850328 7.106884 6.274640 9.812462 6.928052 42 H 7.579574 9.970449 9.581587 13.930227 10.590079 43 H 6.472314 8.680224 8.600138 13.560189 9.809272 44 H 3.046100 4.663357 4.600722 9.539943 5.745625 45 H 2.628578 3.926645 3.452488 7.857423 4.313119 46 H 2.745294 4.784964 4.142599 8.473575 5.016042 47 H 2.699472 4.527529 4.395828 9.379235 5.559908 48 H 3.427650 5.714224 5.375811 10.151168 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893694 6.682500 27 C 8.709637 9.623435 9.377884 8.150417 7.057280 28 C 10.086557 11.005054 10.741859 9.496088 8.423462 29 C 10.820806 11.836195 11.701158 10.515108 9.365098 30 C 10.277847 11.387048 11.412436 10.324437 9.092511 31 C 8.921393 10.049840 10.130364 9.091872 7.832094 32 H 8.938082 9.501643 9.225498 8.337951 7.698477 33 H 8.978834 10.029894 10.219510 9.387460 8.259659 34 H 5.154783 6.032427 5.850374 4.711611 3.528607 35 H 6.801295 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291198 9.093163 8.715184 7.431277 6.435704 42 H 11.895518 12.902291 12.741569 11.536106 10.405669 43 H 10.987073 12.146544 12.256958 11.219072 9.957274 44 H 6.704986 7.876259 8.210062 7.452357 6.204475 45 H 5.303672 6.351523 6.569740 5.802745 4.636792 46 H 6.366113 7.340957 7.213158 6.059860 4.840178 47 H 6.751263 7.895274 8.042103 7.079193 5.778750 48 H 7.782361 8.869580 8.853194 7.735887 6.466297 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153512 5.153260 5.736266 6.288629 6.283301 33 H 3.376228 4.281185 4.708272 4.423111 3.540909 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235173 8.258833 9.530386 9.937287 9.110479 37 H 8.322761 9.153659 10.512745 11.131980 10.466602 38 H 10.034771 10.649463 12.031925 12.830858 12.333494 39 H 8.112817 8.187443 9.485108 10.598496 10.547793 40 H 5.856740 6.111280 7.459381 8.456322 8.280014 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359964 3.613397 4.718595 5.486203 5.324566 47 H 3.996694 4.612988 5.524561 5.913842 5.448510 48 H 2.664249 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368466 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760875 9.333913 8.027171 5.261093 5.198825 37 H 9.092224 9.379479 9.047685 5.700477 6.826213 38 H 10.981846 10.316903 10.832699 7.061356 8.935765 39 H 9.387671 8.350553 9.762180 4.972653 8.039955 40 H 7.076343 7.173835 7.733745 2.705622 5.586095 41 H 3.358089 5.071137 4.978615 3.152770 4.414234 42 H 3.376667 6.974640 5.196617 6.903841 5.945103 43 H 2.129151 6.963908 3.774043 6.532880 4.527394 44 H 2.968442 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710344 2.390068 3.254259 46 H 4.352828 7.437201 6.381840 2.560850 3.053911 47 H 4.501097 8.582600 6.690335 3.847681 2.510263 48 H 3.199827 7.603754 5.766095 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846331 10.142951 7.364183 5.437896 42 H 10.992448 12.210101 13.901698 11.580880 9.477876 43 H 9.605447 11.090979 13.059172 11.496343 9.191071 44 H 5.524085 6.711339 8.681655 7.993101 5.787326 45 H 4.824049 5.490426 7.199764 6.328497 4.282890 46 H 5.802483 6.807022 8.362269 6.283843 3.965546 47 H 5.430544 6.941654 8.820989 7.491666 5.123271 48 H 6.718710 8.074665 9.859145 7.989112 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438154 6.187994 4.650570 4.327994 47 H 4.723720 6.817599 6.074913 4.769186 4.904308 48 H 3.318259 5.105218 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190955770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792528694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000008 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2761 2675. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000056 0.000003843 0.000001195 2 9 0.000002226 0.000003259 0.000001487 3 9 -0.000001401 -0.000001107 -0.000000652 4 8 -0.000000662 -0.000000834 -0.000000402 5 7 0.000003321 -0.000000792 0.000000368 6 7 0.000003270 -0.000002611 -0.000000148 7 7 0.000005227 -0.000002052 0.000000423 8 7 -0.000001116 0.000000751 0.000000087 9 7 -0.000003081 -0.000005899 -0.000002478 10 6 0.000004403 -0.000003213 -0.000000130 11 6 0.000004574 -0.000000508 0.000000764 12 6 0.000002167 0.000000402 0.000000590 13 6 0.000000312 0.000000698 0.000000266 14 6 -0.000000707 0.000002310 0.000000596 15 6 -0.000002646 0.000002559 0.000000268 16 6 -0.000000674 0.000002176 0.000000542 17 6 -0.000000331 0.000002507 0.000000715 18 6 -0.000000963 0.000000935 0.000000135 19 6 -0.000002804 -0.000004680 -0.000002117 20 6 -0.000001430 -0.000000493 -0.000000486 21 6 -0.000000962 -0.000000522 -0.000000396 22 6 -0.000001406 -0.000001895 -0.000000893 23 6 -0.000002300 -0.000003293 -0.000001518 24 6 -0.000002728 -0.000003312 -0.000001593 25 6 -0.000002309 -0.000001924 -0.000001041 26 6 0.000000313 0.000000904 0.000000342 27 6 -0.000000581 -0.000000230 -0.000000183 28 6 -0.000000548 0.000000003 -0.000000100 29 6 0.000000414 0.000001289 0.000000491 30 6 0.000001348 0.000002386 0.000001051 31 6 0.000001305 0.000002156 0.000000948 32 1 0.000004645 -0.000004625 -0.000000528 33 1 0.000004906 0.000000749 0.000001249 34 1 -0.000000902 -0.000000828 -0.000000444 35 1 0.000000020 0.000003464 0.000001106 36 1 -0.000000229 0.000003021 0.000000914 37 1 -0.000000301 0.000000553 0.000000123 38 1 -0.000001088 -0.000001883 -0.000000832 39 1 -0.000003399 -0.000004396 -0.000002089 40 1 -0.000002612 -0.000001931 -0.000001145 41 1 -0.000001317 -0.000001260 -0.000000673 42 1 0.000000425 0.000001411 0.000000540 43 1 0.000002107 0.000003426 0.000001518 44 1 0.000002874 0.000001660 0.000001111 45 1 0.000002117 -0.000000026 0.000000424 46 1 -0.000003376 0.000001407 -0.000000238 47 1 -0.000003340 0.000003694 0.000000500 48 1 -0.000002704 0.000002753 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 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= -1.41D-11 DEPred=-1.69D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00203 0.00230 0.00291 0.00348 0.00643 Eigenvalues --- 0.00866 0.01158 0.01419 0.01689 0.01796 Eigenvalues --- 0.01851 0.01883 0.01934 0.02114 0.02122 Eigenvalues --- 0.02184 0.02192 0.02226 0.02235 0.02242 Eigenvalues --- 0.02252 0.02261 0.02270 0.02281 0.02294 Eigenvalues --- 0.02306 0.02312 0.02323 0.02344 0.02504 Eigenvalues --- 0.02575 0.02670 0.02798 0.03805 0.04574 Eigenvalues --- 0.04960 0.05030 0.05408 0.05452 0.05593 Eigenvalues --- 0.05708 0.05941 0.05968 0.06520 0.06870 Eigenvalues --- 0.07639 0.08049 0.08324 0.09614 0.12860 Eigenvalues --- 0.15166 0.15583 0.15891 0.15913 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16019 Eigenvalues --- 0.16048 0.16086 0.16185 0.16723 0.17578 Eigenvalues --- 0.19105 0.19357 0.21289 0.22048 0.22256 Eigenvalues --- 0.22870 0.22912 0.23248 0.23885 0.24149 Eigenvalues --- 0.24593 0.24616 0.24882 0.24991 0.25038 Eigenvalues --- 0.25162 0.25596 0.25805 0.26097 0.27198 Eigenvalues --- 0.29549 0.30035 0.30817 0.31391 0.32667 Eigenvalues --- 0.33418 0.34189 0.34678 0.34960 0.35038 Eigenvalues --- 0.35090 0.35196 0.35346 0.35860 0.35952 Eigenvalues --- 0.35952 0.36004 0.36035 0.36064 0.36166 Eigenvalues --- 0.36442 0.36489 0.36601 0.36916 0.38495 Eigenvalues --- 0.39411 0.40625 0.41517 0.42583 0.42947 Eigenvalues --- 0.43315 0.43973 0.46134 0.46288 0.46985 Eigenvalues --- 0.47153 0.47380 0.47682 0.48196 0.48420 Eigenvalues --- 0.48855 0.49503 0.50306 0.51969 0.52758 Eigenvalues --- 0.53461 0.53889 0.54813 0.55894 0.60397 Eigenvalues --- 0.63796 0.67516 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.01404037D-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= 2.03376378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.608707D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100701 6.703118 2 9 0 -1.707144 11.025973 3.033192 3 9 0 2.316917 9.183285 -0.078962 4 8 0 1.179271 8.317544 4.484320 5 7 0 1.080564 11.284224 4.983510 6 7 0 2.361955 11.070308 5.345133 7 7 0 2.167742 13.017922 4.215787 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572280 4.011911 12.032581 10 6 0 2.969797 12.137023 4.863594 11 6 0 0.986135 12.441979 4.309054 12 6 0 0.046435 10.312769 5.238648 13 6 0 0.063908 9.133633 4.236210 14 6 0 -1.255961 8.316071 4.393501 15 6 0 -1.256755 7.085931 3.485358 16 6 0 -1.425135 7.892691 5.822010 17 6 0 -2.169906 7.374471 8.070361 18 6 0 -0.876117 7.028289 7.795048 19 6 0 2.818152 4.523523 11.316125 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204439 6.282075 10.080703 22 6 0 0.690312 5.670431 10.936743 23 6 0 1.888758 5.153182 10.434660 24 6 0 2.176251 5.255886 9.071124 25 6 0 1.271752 5.867244 8.223108 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219474 9.178811 1.991254 28 6 0 1.313098 9.636225 0.689994 29 6 0 0.414744 10.538067 0.151303 30 6 0 -0.614915 11.000263 0.959062 31 6 0 -0.705587 10.541005 2.257558 32 1 0 4.028913 12.287459 4.991158 33 1 0 0.050749 12.814642 3.926044 34 1 0 1.005184 7.864194 5.326178 35 1 0 -2.084649 8.969938 4.122699 36 1 0 -2.727075 7.230750 8.979683 37 1 0 -1.118450 6.693166 10.485084 38 1 0 0.472214 5.595978 11.992054 39 1 0 3.102178 4.855632 8.684521 40 1 0 1.487678 5.941747 7.167861 41 1 0 1.940035 8.476319 2.378073 42 1 0 0.523898 10.870665 -0.869992 43 1 0 -1.342563 11.711127 0.596727 44 1 0 -0.908178 10.830487 5.204897 45 1 0 0.196282 9.918734 6.241035 46 1 0 -0.403622 6.452331 3.719983 47 1 0 -2.170073 6.510794 3.625973 48 1 0 -1.192573 7.383738 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380443 3.412001 5.618820 3.010004 0.000000 6 N 6.194131 4.680236 5.743143 3.117283 1.348515 7 N 7.487569 4.514547 5.759476 4.810690 2.185650 8 N 2.551247 5.225001 7.395851 2.800232 4.520611 9 N 9.329093 12.572128 13.229079 9.013392 10.429985 10 C 7.358570 5.143791 5.794798 4.235357 2.076258 11 C 6.300190 3.299492 5.625367 4.132672 1.343207 12 C 3.965928 2.906499 5.891332 2.415213 1.441611 13 C 3.993316 2.857416 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753547 3.991396 5.465748 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299315 17 C 1.712331 6.238645 9.477069 4.996605 5.948140 18 C 2.538659 6.272748 8.765815 4.104598 5.463180 19 C 8.172584 11.461551 12.321227 7.984616 9.424877 20 C 3.975885 7.546078 9.495910 4.779375 6.238431 21 C 4.689343 8.627289 10.862460 6.113697 7.256314 22 C 6.060637 9.843564 11.676118 6.991427 8.191944 23 C 6.749771 10.109497 11.267710 6.776659 8.243657 24 C 6.283674 9.210390 9.958329 5.604149 7.365458 25 C 4.971440 7.900731 9.000715 4.471137 6.314683 26 C 5.202098 2.364524 3.614915 2.348165 2.873062 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604808 29 C 7.737241 3.611890 2.346640 4.928514 4.934602 30 C 6.828644 2.344278 3.602020 4.779490 4.376239 31 C 5.526335 1.356436 4.054412 3.668097 3.342683 32 H 8.275940 6.190907 6.186513 4.913000 3.114369 33 H 6.216872 2.662087 5.861940 4.670024 2.126249 34 H 4.149040 4.755140 5.716308 0.971883 3.437980 35 H 2.842793 2.357291 6.088781 3.348067 4.014410 36 H 2.443360 7.127744 10.550511 6.053837 6.848223 37 H 4.411791 8.640051 11.384265 6.627767 7.495385 38 H 6.754910 10.700264 12.727180 8.017039 9.046873 39 H 7.106424 9.650917 9.805296 5.772702 7.688380 40 H 4.913498 7.290523 7.981957 3.597348 5.786120 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894438 43 H 7.263171 2.557091 4.498704 5.743642 5.029678 44 H 3.697291 2.322255 6.405754 3.345378 2.051825 45 H 3.621516 3.890921 6.706738 2.572183 2.056183 46 H 4.225624 4.805107 5.412155 2.562963 5.210230 47 H 3.540013 4.577394 6.403267 3.901180 5.932553 48 H 4.648216 3.725873 4.679935 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683942 0.000000 9 N 9.798358 12.007632 7.607374 0.000000 10 C 1.318799 1.356072 6.144577 10.852410 0.000000 11 C 2.201777 1.317803 5.759599 11.722076 2.082169 12 C 2.438614 3.586647 3.289186 9.914128 3.466210 13 C 3.203349 4.417492 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694654 6.888340 3.133739 10.287089 6.728804 16 C 4.966560 6.461943 1.301183 8.865992 6.184524 17 C 6.451654 8.094533 2.300774 7.744592 7.705958 18 C 5.729321 7.612614 1.376286 6.844229 7.034461 19 C 8.872501 11.090205 6.465630 1.159209 9.981159 20 C 6.207568 8.282582 2.455602 5.378171 7.503032 21 C 7.206884 9.241002 3.728763 4.819448 8.460166 22 C 7.951048 10.066761 4.867129 3.501042 9.159476 23 C 7.819181 10.030272 5.070980 2.586522 8.998858 24 C 6.908328 9.155521 4.228859 3.502371 8.104508 25 C 6.045095 8.245825 2.849543 4.821491 7.312990 26 C 3.636331 4.166633 4.412749 11.318214 4.269686 27 C 4.016407 4.537238 5.171994 11.535199 4.479396 28 C 4.982671 4.959587 6.514443 12.860447 5.139803 29 C 5.572323 5.073728 7.181166 13.918531 5.593804 30 C 5.301347 4.735017 6.659632 13.747454 5.421048 31 C 4.384415 4.269168 5.337223 12.509208 4.779869 32 H 2.094159 2.144465 6.873712 10.875424 1.077325 33 H 3.224622 2.146377 6.090484 12.474181 3.139906 34 H 3.481430 5.398650 1.973875 8.148983 4.725542 35 H 5.067365 5.871769 3.315077 10.915545 6.010556 36 H 7.338282 8.952391 3.340273 7.704738 8.571350 37 H 7.595505 9.492402 4.074235 5.620216 8.828957 38 H 8.815949 10.882573 5.825163 3.481569 9.991902 39 H 7.093774 9.352311 4.862517 3.484591 8.224089 40 H 5.512607 7.697368 2.492324 5.633413 6.774050 41 H 3.963615 4.904610 4.925249 10.761259 4.543014 42 H 6.484296 5.760042 8.249715 14.926873 6.360825 43 H 6.056522 5.208411 7.413728 14.635996 6.081447 44 H 3.281913 3.901859 3.765099 10.638832 4.106363 45 H 2.611303 4.194431 2.693101 8.934759 3.809270 46 H 5.622743 7.068572 2.925819 9.532195 6.708466 47 H 6.654620 7.842655 3.442574 10.482848 7.720390 48 H 5.887552 6.796171 4.133658 11.228716 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643744 4.773393 3.903998 4.683946 18 C 6.702848 4.263109 4.240454 3.656937 4.326851 19 C 10.731136 8.839317 8.886179 8.882824 9.191938 20 C 7.543387 5.242826 5.252543 4.913263 5.438675 21 C 8.524894 6.305151 6.508570 6.130833 6.726970 22 C 9.479854 7.377951 7.568572 7.321298 7.830571 23 C 9.563699 7.550764 7.589127 7.509244 7.869090 24 C 8.702506 6.692985 6.547924 6.559342 6.807009 25 C 7.656928 5.492823 5.293727 5.201152 5.506798 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009352 3.634206 2.525313 3.555684 3.569903 28 C 4.590942 4.769948 3.793247 4.696683 4.574080 29 C 4.608499 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384619 3.832076 4.405814 4.702779 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694077 4.707775 5.892529 34 H 4.689458 2.631042 1.919767 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922096 5.584491 5.823322 4.937121 5.689501 37 H 8.696061 6.479474 6.811921 6.305562 7.012101 38 H 10.303413 8.248508 8.534332 8.253696 8.807563 39 H 9.009717 7.140864 6.878942 7.027152 7.141835 40 H 7.118801 4.990479 4.561779 4.567499 4.733064 41 H 4.512767 3.891164 2.721137 3.781801 3.657694 42 H 5.431870 6.152617 5.413148 6.115407 6.038544 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210682 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687072 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534545 10.544227 7.368998 28 C 6.072513 8.468569 7.878819 11.887791 8.745111 29 C 6.522276 8.910680 8.509507 12.907531 9.521502 30 C 5.827668 8.132339 7.910469 12.688691 9.048796 31 C 4.498514 6.779369 6.559882 11.431731 7.715895 32 H 7.053435 8.487891 7.718808 10.087114 8.021647 33 H 5.477090 7.190419 7.022119 11.446156 8.014731 34 H 2.480547 4.225111 3.214554 7.094111 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970449 9.581587 13.930229 10.590080 43 H 6.472314 8.680224 8.600138 13.560188 9.809271 44 H 3.046098 4.663355 4.600719 9.539939 5.745622 45 H 2.628578 3.926646 3.452487 7.857420 4.313117 46 H 2.745294 4.784964 4.142600 8.473577 5.016044 47 H 2.699472 4.527529 4.395829 9.379237 5.559909 48 H 3.427650 5.714224 5.375811 10.151170 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005372 7.893695 6.682500 27 C 8.709638 9.623436 9.377886 8.150419 7.057282 28 C 10.086558 11.005055 10.741861 9.496090 8.423464 29 C 10.820806 11.836195 11.701159 10.515110 9.365100 30 C 10.277846 11.387047 11.412436 10.324438 9.092512 31 C 8.921392 10.049839 10.130363 9.091872 7.832095 32 H 8.938085 9.501647 9.225502 8.337955 7.698481 33 H 8.978829 10.029890 10.219507 9.387459 8.259658 34 H 5.154784 6.032427 5.850374 4.711612 3.528608 35 H 6.801294 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266798 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291199 9.093165 8.715186 7.431279 6.435706 42 H 11.895518 12.902291 12.741570 11.536108 10.405671 43 H 10.987071 12.146543 12.256958 11.219072 9.957274 44 H 6.704982 7.876255 8.210059 7.452354 6.204472 45 H 5.303670 6.351520 6.569737 5.802743 4.636790 46 H 6.366115 7.340959 7.213160 6.059862 4.840180 47 H 6.751264 7.895275 8.042104 7.079194 5.778752 48 H 7.782362 8.869581 8.853196 7.735888 6.466299 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153509 5.153257 5.736262 6.288623 6.283296 33 H 3.376231 4.281191 4.708278 4.423116 3.540913 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235173 8.258834 9.530386 9.937286 9.110478 37 H 8.322761 9.153659 10.512745 11.131980 10.466601 38 H 10.034771 10.649464 12.031925 12.830858 12.333493 39 H 8.112818 8.187446 9.485111 10.598498 10.547795 40 H 5.856742 6.111283 7.459383 8.456324 8.280016 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125042 5.452246 46 H 3.359965 3.613397 4.718595 5.486204 5.324567 47 H 3.996695 4.612988 5.524561 5.913843 5.448510 48 H 2.664250 3.040056 3.796816 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739177 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368468 5.232423 0.000000 35 H 2.801574 7.009693 4.402312 3.495440 0.000000 36 H 7.760874 9.333917 8.027168 5.261094 5.198824 37 H 9.092222 9.379482 9.047679 5.700477 6.826212 38 H 10.981844 10.316907 10.832693 7.061357 8.935764 39 H 9.387672 8.350558 9.762180 4.972654 8.039956 40 H 7.076344 7.173839 7.733745 2.705623 5.586095 41 H 3.358089 5.071135 4.978620 3.152771 4.414233 42 H 3.376667 6.974633 5.196622 6.903841 5.945103 43 H 2.129151 6.963902 3.774045 6.532880 4.527393 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710343 2.390067 3.254260 46 H 4.352829 7.437201 6.381842 2.560850 3.053911 47 H 4.501098 8.582600 6.690336 3.847681 2.510263 48 H 3.199828 7.603752 5.766097 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846332 10.142952 7.364186 5.437899 42 H 10.992447 12.210100 13.901698 11.580883 9.477878 43 H 9.605446 11.090977 13.059170 11.496344 9.191072 44 H 5.524083 6.711334 8.681650 7.993098 5.787324 45 H 4.824051 5.490424 7.199761 6.328495 4.282888 46 H 5.802483 6.807023 8.362271 6.283845 3.965548 47 H 5.430543 6.941655 8.820990 7.491668 5.123273 48 H 6.718709 8.074666 9.859146 7.989114 5.622499 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374904 6.438155 6.187994 4.650569 4.327994 47 H 4.723720 6.817599 6.074913 4.769185 4.904308 48 H 3.318259 5.105219 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191199606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792772527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2923 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 0.000000020 0.000003821 0.000001210 2 9 0.000002252 0.000003236 0.000001461 3 9 -0.000001374 -0.000001117 -0.000000668 4 8 -0.000000648 -0.000000834 -0.000000406 5 7 0.000003222 -0.000000727 0.000000327 6 7 0.000003271 -0.000002616 -0.000000055 7 7 0.000005169 -0.000002097 0.000000424 8 7 -0.000001047 0.000000743 0.000000013 9 7 -0.000003112 -0.000005874 -0.000002515 10 6 0.000004441 -0.000003153 -0.000000165 11 6 0.000004644 -0.000000550 0.000000737 12 6 0.000002199 0.000000406 0.000000590 13 6 0.000000272 0.000000698 0.000000225 14 6 -0.000000699 0.000002326 0.000000598 15 6 -0.000002666 0.000002559 0.000000265 16 6 -0.000000790 0.000002243 0.000000462 17 6 -0.000000364 0.000002528 0.000000700 18 6 -0.000001006 0.000000906 0.000000286 19 6 -0.000002595 -0.000004824 -0.000001917 20 6 -0.000001437 -0.000000496 -0.000000471 21 6 -0.000000994 -0.000000503 -0.000000444 22 6 -0.000001571 -0.000001836 -0.000000849 23 6 -0.000002341 -0.000003269 -0.000001556 24 6 -0.000002682 -0.000003292 -0.000001750 25 6 -0.000002346 -0.000001889 -0.000001061 26 6 0.000000307 0.000000921 0.000000308 27 6 -0.000000630 -0.000000221 -0.000000110 28 6 -0.000000515 -0.000000021 -0.000000095 29 6 0.000000385 0.000001311 0.000000471 30 6 0.000001299 0.000002389 0.000001119 31 6 0.000001330 0.000002137 0.000000966 32 1 0.000004648 -0.000004633 -0.000000515 33 1 0.000004933 0.000000746 0.000001250 34 1 -0.000000896 -0.000000832 -0.000000441 35 1 0.000000037 0.000003441 0.000001117 36 1 -0.000000214 0.000003016 0.000000898 37 1 -0.000000283 0.000000534 0.000000120 38 1 -0.000001082 -0.000001903 -0.000000797 39 1 -0.000003362 -0.000004405 -0.000002084 40 1 -0.000002600 -0.000001925 -0.000001151 41 1 -0.000001310 -0.000001260 -0.000000674 42 1 0.000000433 0.000001412 0.000000518 43 1 0.000002112 0.000003423 0.000001510 44 1 0.000002879 0.000001663 0.000001115 45 1 0.000002112 -0.000000028 0.000000436 46 1 -0.000003367 0.000001400 -0.000000239 47 1 -0.000003332 0.000003699 0.000000499 48 1 -0.000002700 0.000002747 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000034 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 Trust test= 0.00D+00 RLast= 8.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00225 0.00315 0.00347 0.00640 Eigenvalues --- 0.00868 0.01159 0.01418 0.01689 0.01795 Eigenvalues --- 0.01853 0.01883 0.01935 0.02115 0.02122 Eigenvalues --- 0.02184 0.02192 0.02225 0.02238 0.02242 Eigenvalues --- 0.02252 0.02261 0.02269 0.02281 0.02293 Eigenvalues --- 0.02304 0.02311 0.02322 0.02343 0.02501 Eigenvalues --- 0.02575 0.02656 0.02811 0.03807 0.04576 Eigenvalues --- 0.04959 0.05030 0.05423 0.05451 0.05591 Eigenvalues --- 0.05708 0.05899 0.05974 0.06521 0.06875 Eigenvalues --- 0.07642 0.08135 0.08315 0.09610 0.12849 Eigenvalues --- 0.15171 0.15581 0.15892 0.15913 0.15994 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16046 0.16088 0.16185 0.16721 0.17562 Eigenvalues --- 0.19076 0.19371 0.21296 0.22047 0.22247 Eigenvalues --- 0.22859 0.22911 0.23252 0.23883 0.24163 Eigenvalues --- 0.24597 0.24674 0.24872 0.24990 0.25033 Eigenvalues --- 0.25165 0.25588 0.25804 0.26160 0.27187 Eigenvalues --- 0.29542 0.30044 0.30818 0.31357 0.32655 Eigenvalues --- 0.33417 0.34166 0.34675 0.34960 0.35036 Eigenvalues --- 0.35089 0.35194 0.35347 0.35861 0.35952 Eigenvalues --- 0.35955 0.36004 0.36035 0.36065 0.36167 Eigenvalues --- 0.36445 0.36489 0.36597 0.36928 0.38493 Eigenvalues --- 0.39409 0.40599 0.41566 0.42641 0.42938 Eigenvalues --- 0.43286 0.43931 0.46135 0.46262 0.46964 Eigenvalues --- 0.47186 0.47381 0.47681 0.48196 0.48415 Eigenvalues --- 0.48852 0.49468 0.50332 0.51958 0.52790 Eigenvalues --- 0.53483 0.53890 0.54810 0.55885 0.60392 Eigenvalues --- 0.63773 0.67487 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.54272248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05589362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 0.00000 0.00000 -0.00000 -0.00000 2.14950 A41 2.14807 -0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 0.00000 0.00000 -0.00000 -0.00000 -3.11931 D5 1.22898 0.00000 0.00000 0.00000 0.00000 1.22898 D6 -0.86698 -0.00000 0.00000 0.00000 0.00000 -0.86698 D7 -2.94914 0.00000 0.00000 0.00000 0.00000 -2.94914 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35971 -0.00000 0.00000 -0.00001 -0.00001 -1.35973 D15 2.78517 -0.00000 0.00000 -0.00001 -0.00001 2.78516 D16 0.73744 -0.00000 0.00000 -0.00001 -0.00001 0.73743 D17 1.69608 -0.00000 0.00000 -0.00001 -0.00001 1.69607 D18 -0.44222 -0.00000 0.00000 -0.00001 -0.00001 -0.44224 D19 -2.48995 -0.00000 0.00000 -0.00001 -0.00001 -2.48996 D20 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D27 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D29 -3.13941 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0.00311 D84 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.12248 -0.00000 0.00000 -0.00000 -0.00000 -3.12248 D88 0.01157 -0.00000 0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.241018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100702 6.703121 2 9 0 -1.707148 11.025974 3.033186 3 9 0 2.316913 9.183275 -0.078961 4 8 0 1.179268 8.317551 4.484323 5 7 0 1.080567 11.284227 4.983511 6 7 0 2.361952 11.070311 5.345154 7 7 0 2.167761 13.017911 4.215781 8 7 0 -0.478476 7.325600 6.511442 9 7 0 3.572285 4.011907 12.032575 10 6 0 2.969805 12.137017 4.863610 11 6 0 0.986151 12.441973 4.309039 12 6 0 0.046432 10.312778 5.238646 13 6 0 0.063904 9.133639 4.236211 14 6 0 -1.255964 8.316077 4.393504 15 6 0 -1.256758 7.085935 3.485362 16 6 0 -1.425136 7.892697 5.822013 17 6 0 -2.169906 7.374471 8.070363 18 6 0 -0.876118 7.028292 7.795051 19 6 0 2.818156 4.523520 11.316121 20 6 0 0.069869 6.386681 8.713198 21 6 0 -0.204446 6.282054 10.080700 22 6 0 0.690305 5.670409 10.936739 23 6 0 1.888761 5.153181 10.434657 24 6 0 2.176262 5.255907 9.071124 25 6 0 1.271762 5.867265 8.223111 26 6 0 0.189269 9.631604 2.808900 27 6 0 1.219470 9.178810 1.991255 28 6 0 1.313094 9.636218 0.689993 29 6 0 0.414739 10.538057 0.151299 30 6 0 -0.614920 11.000256 0.959056 31 6 0 -0.705591 10.541003 2.257554 32 1 0 4.028919 12.287452 4.991186 33 1 0 0.050771 12.814635 3.926012 34 1 0 1.005182 7.864203 5.326182 35 1 0 -2.084652 8.969942 4.122703 36 1 0 -2.727076 7.230749 8.979685 37 1 0 -1.118466 6.693128 10.485081 38 1 0 0.472200 5.595939 11.992046 39 1 0 3.102196 4.855669 8.684522 40 1 0 1.487695 5.941786 7.167866 41 1 0 1.940031 8.476319 2.378076 42 1 0 0.523892 10.870651 -0.869998 43 1 0 -1.342568 11.711119 0.596719 44 1 0 -0.908179 10.830499 5.204889 45 1 0 0.196272 9.918745 6.241035 46 1 0 -0.403624 6.452337 3.719986 47 1 0 -2.170076 6.510798 3.625980 48 1 0 -1.192580 7.383741 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650080 4.215774 4.781974 0.000000 5 N 5.380448 3.412011 5.618823 3.009999 0.000000 6 N 6.194127 4.680250 5.743166 3.117284 1.348515 7 N 7.487578 4.514561 5.759470 4.810677 2.185649 8 N 2.551247 5.225004 7.395848 2.800231 4.520610 9 N 9.329094 12.572134 13.229071 9.013391 10.429986 10 C 7.358571 5.143807 5.794815 4.235351 2.076258 11 C 6.300203 3.299502 5.625353 4.132660 1.343207 12 C 3.965933 2.906500 5.891333 2.415213 1.441611 13 C 3.993317 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823271 15 C 3.753544 3.991393 5.465745 2.906721 5.033209 16 C 1.731890 4.204107 7.105633 2.958520 4.299315 17 C 1.712331 6.238651 9.477067 4.996604 5.948144 18 C 2.538659 6.272753 8.765812 4.104597 5.463181 19 C 8.172585 11.461557 12.321219 7.984616 9.424878 20 C 3.975885 7.546083 9.495905 4.779374 6.238432 21 C 4.689343 8.627302 10.862461 6.113702 7.256330 22 C 6.060637 9.843576 11.676117 6.991431 8.191957 23 C 6.749772 10.109503 11.267704 6.776659 8.243658 24 C 6.283675 9.210388 9.958316 5.604142 7.365444 25 C 4.971441 7.900728 9.000703 4.471129 6.314668 26 C 5.202100 2.364523 3.614915 2.348164 2.873066 27 C 6.351920 3.614240 2.343116 2.637948 3.661376 28 C 7.501922 4.067412 1.343168 4.019170 4.604813 29 C 7.737242 3.611889 2.346640 4.928514 4.934610 30 C 6.828647 2.344278 3.602020 4.779490 4.376249 31 C 5.526339 1.356436 4.054412 3.668096 3.342691 32 H 8.275937 6.190925 6.186540 4.912996 3.114370 33 H 6.216893 2.662091 5.861910 4.670009 2.126248 34 H 4.149039 4.755141 5.716307 0.971883 3.437975 35 H 2.842794 2.357292 6.088782 3.348068 4.014413 36 H 2.443359 7.127751 10.550510 6.053837 6.848229 37 H 4.411791 8.640072 11.384272 6.627777 7.495412 38 H 6.754911 10.700281 12.727182 8.017046 9.046894 39 H 7.106425 9.650910 9.805278 5.772690 7.688356 40 H 4.913498 7.290512 7.981939 3.597331 5.786090 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967963 5.894446 43 H 7.263175 2.557091 4.498704 5.743642 5.029689 44 H 3.697304 2.322252 6.405751 3.345379 2.051826 45 H 3.621514 3.890920 6.706741 2.572185 2.056182 46 H 4.225623 4.805104 5.412148 2.562964 5.210228 47 H 3.540009 4.577393 6.403264 3.901181 5.932554 48 H 4.648213 3.725869 4.679934 3.267338 5.181569 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842636 6.683939 0.000000 9 N 9.798346 12.007626 7.607374 0.000000 10 C 1.318799 1.356072 6.144568 10.852394 0.000000 11 C 2.201777 1.317803 5.759599 11.722078 2.082169 12 C 2.438614 3.586647 3.289190 9.914136 3.466210 13 C 3.203354 4.417488 2.956324 9.966151 4.225893 14 C 4.645510 5.818997 2.463979 10.009659 5.716442 15 C 5.694659 6.888337 3.133739 10.287087 6.728806 16 C 4.966555 6.461944 1.301183 8.865993 6.184521 17 C 6.451646 8.094540 2.300774 7.744593 7.705955 18 C 5.729312 7.612615 1.376286 6.844229 7.034454 19 C 8.872488 11.090200 6.465630 1.159209 9.981144 20 C 6.207557 8.282580 2.455602 5.378172 7.503021 21 C 7.206886 9.241018 3.728765 4.819449 8.460171 22 C 7.951048 10.066774 4.867130 3.501043 9.159477 23 C 7.819168 10.030267 5.070980 2.586523 8.998844 24 C 6.908302 9.155498 4.228858 3.502372 8.104478 25 C 6.045067 8.245802 2.849541 4.821491 7.312960 26 C 3.636347 4.166632 4.412749 11.318214 4.269697 27 C 4.016427 4.537232 5.171992 11.535196 4.479407 28 C 4.982695 4.959585 6.514441 12.860443 5.139822 29 C 5.572348 5.073734 7.181165 13.918529 5.593828 30 C 5.301370 4.735029 6.659632 13.747455 5.421072 31 C 4.384434 4.269178 5.337224 12.509211 4.779887 32 H 2.094159 2.144465 6.873700 10.875399 1.077325 33 H 3.224622 2.146377 6.090489 12.474191 3.139906 34 H 3.481424 5.398638 1.973873 8.148982 4.725533 35 H 5.067369 5.871774 3.315077 10.915545 6.010561 36 H 7.338274 8.952400 3.340273 7.704741 8.571347 37 H 7.595518 9.492434 4.074238 5.620216 8.828976 38 H 8.815957 10.882597 5.825164 3.481570 9.991914 39 H 7.093738 9.352273 4.862515 3.484591 8.224046 40 H 5.512565 7.697327 2.492321 5.633413 6.774004 41 H 3.963630 4.904598 4.925245 10.761253 4.543020 42 H 6.484323 5.760050 8.249714 14.926870 6.360852 43 H 6.056545 5.208429 7.413729 14.635999 6.081473 44 H 3.281912 3.901861 3.765109 10.638847 4.106363 45 H 2.611298 4.194432 2.693103 8.934771 3.809267 46 H 5.622746 7.068564 2.925819 9.532192 6.708464 47 H 6.654622 7.842654 3.442572 10.482843 7.720392 48 H 5.887562 6.796170 4.133658 11.228714 6.766925 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435247 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366499 2.891820 2.504385 1.499503 2.477731 17 C 7.056049 4.643751 4.773395 3.903998 4.683943 18 C 6.702855 4.263115 4.240456 3.656938 4.326849 19 C 10.731139 8.839325 8.886181 8.882824 9.191935 20 C 7.543392 5.242834 5.252545 4.913264 5.438673 21 C 8.524916 6.305170 6.508579 6.130835 6.726966 22 C 9.479874 7.377969 7.568580 7.321300 7.830567 23 C 9.563702 7.550772 7.589129 7.509244 7.869087 24 C 8.702492 6.692982 6.547919 6.559340 6.807009 25 C 7.656913 5.492818 5.293721 5.201150 5.506799 26 C 3.283842 2.527462 1.516873 2.516005 3.004834 27 C 4.009339 3.634206 2.525312 3.555684 3.569901 28 C 4.590931 4.769949 3.793247 4.696683 4.574076 29 C 4.608494 5.105634 4.333819 5.071957 5.082030 30 C 3.983009 4.384621 3.832076 4.405813 4.702774 31 C 3.268680 3.082942 2.547132 3.132968 3.707936 32 H 3.122121 4.452053 5.122291 6.637698 7.567144 33 H 1.077275 2.825299 3.694067 4.707774 5.892521 34 H 4.689448 2.631043 1.919768 2.487340 3.018392 35 H 4.638917 2.755005 2.157771 1.089769 2.154320 36 H 7.922111 5.584498 5.823324 4.937121 5.689498 37 H 8.696098 6.479501 6.811935 6.305567 7.012095 38 H 10.303443 8.248531 8.534343 8.253699 8.807557 39 H 9.009690 7.140854 6.878933 7.027149 7.141837 40 H 7.118769 4.990461 4.561765 4.567494 4.733068 41 H 4.512751 3.891164 2.721137 3.781800 3.657692 42 H 5.431866 6.152619 5.413148 6.115406 6.038539 43 H 4.442792 5.043031 4.676267 5.094054 5.453801 44 H 2.643460 1.086488 2.182342 2.664886 4.135219 45 H 3.274630 1.087427 2.157134 2.844451 4.210681 46 H 6.176909 4.172755 2.770280 2.157229 1.088271 47 H 6.753309 4.687073 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393261 3.764004 2.446843 2.417047 23 C 6.305819 5.195845 4.257713 1.427314 2.791651 24 C 5.520820 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478831 3.709945 1.398044 26 C 3.835225 6.192201 5.724857 10.265300 6.738288 27 C 4.829362 7.190207 6.534544 10.544223 7.368996 28 C 6.072512 8.468569 7.878818 11.887787 8.745109 29 C 6.522275 8.910682 8.509507 12.907529 9.521501 30 C 5.827669 8.132342 7.910471 12.688692 9.048797 31 C 4.498515 6.779373 6.559885 11.431733 7.715898 32 H 7.053429 8.487882 7.718795 10.087090 8.021630 33 H 5.477098 7.190441 7.022133 11.446166 8.014744 34 H 2.480546 4.225110 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598304 2.933661 37 H 4.824646 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052079 4.635123 2.666547 3.396761 39 H 6.157454 5.875085 4.619354 2.667642 3.397032 40 H 3.755258 4.030526 2.676092 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812459 6.928049 42 H 7.579573 9.970450 9.581587 13.930226 10.590079 43 H 6.472315 8.680228 8.600141 13.560191 9.809274 44 H 3.046107 4.663371 4.600733 9.539954 5.745636 45 H 2.628576 3.926649 3.452492 7.857431 4.313125 46 H 2.745295 4.784962 4.142599 8.473575 5.016042 47 H 2.699471 4.527523 4.395825 9.379232 5.559905 48 H 3.427649 5.714221 5.375810 10.151168 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005372 7.893689 6.682493 27 C 8.709642 9.623439 9.377883 8.150409 7.057272 28 C 10.086562 11.005058 10.741857 9.496080 8.423454 29 C 10.820812 11.836200 11.701158 10.515101 9.365091 30 C 10.277855 11.387055 11.412437 10.324432 9.092505 31 C 8.921402 10.049848 10.130366 9.091868 7.832089 32 H 8.938083 9.501641 9.225480 8.337916 7.698444 33 H 8.978860 10.029918 10.219518 9.387452 8.259650 34 H 5.154788 6.032431 5.850374 4.711606 3.528600 35 H 6.801297 8.063398 8.378332 7.512411 6.140478 36 H 2.911342 4.235942 5.266800 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291200 9.093165 8.715181 7.431268 6.435695 42 H 11.895524 12.902295 12.741568 11.536099 10.405662 43 H 10.987082 12.146553 12.256960 11.219067 9.957269 44 H 6.705008 7.876280 8.210073 7.452358 6.204474 45 H 5.303690 6.351540 6.569748 5.802743 4.636787 46 H 6.366110 7.340954 7.213158 6.059863 4.840182 47 H 6.751254 7.895265 8.042099 7.079195 5.778753 48 H 7.782359 8.869578 8.853194 7.735889 6.466299 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153524 5.153275 5.736289 6.288656 6.283326 33 H 3.376213 4.281165 4.708250 4.423092 3.540896 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708245 3.937502 4.875664 4.947524 4.036205 36 H 7.235175 8.258833 9.530386 9.937288 9.110482 37 H 8.322774 9.153668 10.512754 11.131992 10.466616 38 H 10.034781 10.649470 12.031931 12.830867 12.333505 39 H 8.112807 8.187431 9.485095 10.598484 10.547783 40 H 5.856727 6.111266 7.459366 8.456309 8.280002 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895256 4.193139 5.171523 5.232056 4.259332 45 H 3.444132 4.433404 5.669319 6.125044 5.452247 46 H 3.359961 3.613392 4.718589 5.486197 5.324561 47 H 3.996694 4.612986 5.524559 5.913840 5.448508 48 H 2.664249 3.040056 3.796814 4.215795 3.950582 31 32 33 34 35 31 C 0.000000 32 H 5.739199 0.000000 33 H 2.919801 4.151888 0.000000 34 H 4.416841 5.368458 5.232414 0.000000 35 H 2.801575 7.009699 4.402316 3.495439 0.000000 36 H 7.760878 9.333908 8.027193 5.261093 5.198824 37 H 9.092239 9.379494 9.047726 5.700485 6.826218 38 H 10.981857 10.316910 10.832732 7.061363 8.935768 39 H 9.387661 8.350505 9.762159 4.972644 8.039952 40 H 7.076331 7.173787 7.733720 2.705606 5.586091 41 H 3.358089 5.071147 4.978594 3.152770 4.414234 42 H 3.376666 6.974670 5.196598 6.903840 5.945104 43 H 2.129151 6.963934 3.774035 6.532880 4.527395 44 H 2.968440 5.152021 2.547922 3.531937 2.452934 45 H 4.131426 4.675690 3.710348 2.390070 3.254254 46 H 4.352825 7.437201 6.381831 2.560853 3.053911 47 H 4.501096 8.582602 6.690333 3.847682 2.510264 48 H 3.199824 7.603762 5.766084 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267792 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180133 8.846338 10.142955 7.364169 5.437881 42 H 10.992449 12.210112 13.901706 11.580868 9.477862 43 H 9.605452 11.090994 13.059184 11.496333 9.191059 44 H 5.524099 6.711370 8.681681 7.993094 5.787315 45 H 4.824053 5.490452 7.199786 6.328488 4.282872 46 H 5.802481 6.807017 8.362265 6.283848 3.965555 47 H 5.430537 6.941641 8.820978 7.491672 5.123282 48 H 6.718706 8.074662 9.859142 7.989115 5.622502 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652455 6.241529 4.711626 0.000000 45 H 4.477023 7.181939 6.118736 1.767684 0.000000 46 H 3.374899 6.438147 6.187988 4.650572 4.327995 47 H 4.723719 6.817595 6.074910 4.769188 4.904306 48 H 3.318261 5.105213 4.706130 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3188222481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2789795459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000018 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3132 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 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 0.000003899 0.000001242 2 9 0.000002138 0.000003330 0.000001555 3 9 -0.000001516 -0.000001055 -0.000000571 4 8 -0.000000713 -0.000000784 -0.000000367 5 7 0.000003544 -0.000001053 0.000000605 6 7 0.000003207 -0.000002511 -0.000000351 7 7 0.000005387 -0.000001904 0.000000505 8 7 -0.000001196 0.000000836 0.000000029 9 7 -0.000003176 -0.000005825 -0.000002564 10 6 0.000004289 -0.000003374 -0.000000090 11 6 0.000004536 -0.000000501 0.000000671 12 6 0.000002198 0.000000414 0.000000586 13 6 0.000000394 0.000000580 0.000000384 14 6 -0.000000694 0.000002322 0.000000633 15 6 -0.000002634 0.000002583 0.000000301 16 6 -0.000000483 0.000001952 0.000000738 17 6 -0.000000528 0.000002500 0.000000768 18 6 -0.000000893 0.000001046 -0.000000261 19 6 -0.000002790 -0.000004700 -0.000002094 20 6 -0.000001370 -0.000000534 -0.000000391 21 6 -0.000000992 -0.000000551 -0.000000263 22 6 -0.000001290 -0.000001927 -0.000000955 23 6 -0.000002277 -0.000003298 -0.000001511 24 6 -0.000002789 -0.000003317 -0.000001481 25 6 -0.000002177 -0.000001977 -0.000001114 26 6 0.000000402 0.000000805 0.000000446 27 6 -0.000000425 -0.000000276 -0.000000369 28 6 -0.000000542 0.000000003 -0.000000126 29 6 0.000000510 0.000001237 0.000000511 30 6 0.000001432 0.000002410 0.000000847 31 6 0.000001150 0.000002247 0.000000923 32 1 0.000004633 -0.000004599 -0.000000545 33 1 0.000004771 0.000000797 0.000001205 34 1 -0.000000926 -0.000000809 -0.000000473 35 1 -0.000000009 0.000003506 0.000001071 36 1 -0.000000241 0.000003017 0.000000945 37 1 -0.000000315 0.000000580 0.000000119 38 1 -0.000001095 -0.000001869 -0.000000828 39 1 -0.000003415 -0.000004390 -0.000002092 40 1 -0.000002638 -0.000001928 -0.000001124 41 1 -0.000001353 -0.000001231 -0.000000664 42 1 0.000000415 0.000001406 0.000000577 43 1 0.000002090 0.000003431 0.000001540 44 1 0.000002777 0.000001676 0.000001093 45 1 0.000002130 -0.000000025 0.000000395 46 1 -0.000003377 0.000001415 -0.000000236 47 1 -0.000003339 0.000003692 0.000000498 48 1 -0.000002697 0.000002755 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005825 RMS 0.000002042 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 0.000000053 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= 1.27D-11 DEPred=-5.24D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00219 0.00287 0.00353 0.00644 Eigenvalues --- 0.00866 0.01160 0.01419 0.01691 0.01797 Eigenvalues --- 0.01852 0.01889 0.01934 0.02114 0.02122 Eigenvalues --- 0.02184 0.02192 0.02228 0.02235 0.02243 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02294 Eigenvalues --- 0.02307 0.02312 0.02323 0.02345 0.02515 Eigenvalues --- 0.02574 0.02685 0.02792 0.03811 0.04577 Eigenvalues --- 0.04965 0.05030 0.05410 0.05459 0.05595 Eigenvalues --- 0.05708 0.05961 0.06054 0.06520 0.06904 Eigenvalues --- 0.07639 0.08088 0.08321 0.09630 0.12864 Eigenvalues --- 0.15191 0.15579 0.15895 0.15912 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16021 Eigenvalues --- 0.16046 0.16076 0.16186 0.16725 0.17562 Eigenvalues --- 0.19129 0.19376 0.21273 0.22049 0.22253 Eigenvalues --- 0.22870 0.22930 0.23263 0.23884 0.24148 Eigenvalues --- 0.24579 0.24611 0.24886 0.24994 0.25037 Eigenvalues --- 0.25172 0.25600 0.25802 0.26098 0.27204 Eigenvalues --- 0.29563 0.30037 0.30824 0.31560 0.32634 Eigenvalues --- 0.33433 0.34212 0.34689 0.34961 0.35045 Eigenvalues --- 0.35090 0.35193 0.35348 0.35861 0.35951 Eigenvalues --- 0.35958 0.36004 0.36035 0.36065 0.36171 Eigenvalues --- 0.36437 0.36493 0.36606 0.36894 0.38485 Eigenvalues --- 0.39411 0.40690 0.41549 0.42610 0.42956 Eigenvalues --- 0.43344 0.44043 0.46133 0.46264 0.47048 Eigenvalues --- 0.47139 0.47380 0.47707 0.48189 0.48377 Eigenvalues --- 0.48858 0.49614 0.50313 0.51978 0.52781 Eigenvalues --- 0.53455 0.53892 0.54837 0.55896 0.60393 Eigenvalues --- 0.63965 0.67502 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.93433011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94235262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 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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 0.000019 0.000004 NO Predicted change in Energy=-9.253162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100690 6.703113 2 9 0 -1.707139 11.025978 3.033198 3 9 0 2.316914 9.183286 -0.078965 4 8 0 1.179269 8.317534 4.484315 5 7 0 1.080569 11.284217 4.983509 6 7 0 2.361964 11.070296 5.345116 7 7 0 2.167741 13.017922 4.215792 8 7 0 -0.478476 7.325593 6.511438 9 7 0 3.572283 4.011929 12.032590 10 6 0 2.969802 12.137015 4.863581 11 6 0 0.986134 12.441979 4.309066 12 6 0 0.046441 10.312762 5.238650 13 6 0 0.063909 9.133628 4.236209 14 6 0 -1.255963 8.316070 4.393500 15 6 0 -1.256762 7.085932 3.485353 16 6 0 -1.425137 7.892687 5.822008 17 6 0 -2.169910 7.374461 8.070356 18 6 0 -0.876120 7.028284 7.795046 19 6 0 2.818154 4.523536 11.316132 20 6 0 0.069867 6.386679 8.713197 21 6 0 -0.204443 6.282072 10.080702 22 6 0 0.690308 5.670433 10.936744 23 6 0 1.888759 5.153191 10.434665 24 6 0 2.176255 5.255897 9.071129 25 6 0 1.271755 5.867250 8.223112 26 6 0 0.189273 9.631601 2.808900 27 6 0 1.219472 9.178810 1.991251 28 6 0 1.313097 9.636227 0.689993 29 6 0 0.414745 10.538073 0.151306 30 6 0 -0.614912 11.000271 0.959067 31 6 0 -0.705584 10.541008 2.257562 32 1 0 4.028919 12.287449 4.991135 33 1 0 0.050744 12.814647 3.926069 34 1 0 1.005184 7.864186 5.326174 35 1 0 -2.084648 8.969940 4.122701 36 1 0 -2.727080 7.230737 8.979677 37 1 0 -1.118458 6.693157 10.485081 38 1 0 0.472208 5.595978 11.992054 39 1 0 3.102185 4.855649 8.684528 40 1 0 1.487684 5.941756 7.167864 41 1 0 1.940031 8.476314 2.378067 42 1 0 0.523899 10.870675 -0.869988 43 1 0 -1.342558 11.711138 0.596735 44 1 0 -0.908172 10.830480 5.204904 45 1 0 0.196292 9.918724 6.241035 46 1 0 -0.403630 6.452330 3.719975 47 1 0 -2.170081 6.510797 3.625969 48 1 0 -1.192581 7.383742 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380451 3.411996 5.618817 3.010007 0.000000 6 N 6.194144 4.680227 5.743126 3.117282 1.348515 7 N 7.487575 4.514539 5.759481 4.810699 2.185650 8 N 2.551247 5.224999 7.395853 2.800231 4.520608 9 N 9.329093 12.572122 13.229084 9.013391 10.429974 10 C 7.358581 5.143780 5.794786 4.235361 2.076258 11 C 6.300193 3.299487 5.625377 4.132682 1.343207 12 C 3.965935 2.906498 5.891332 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493410 14 C 2.844064 3.065547 5.789685 2.436925 3.823270 15 C 3.753542 3.991396 5.465749 2.906718 5.033208 16 C 1.731890 4.204104 7.105636 2.958521 4.299316 17 C 1.712331 6.238645 9.477071 4.996607 5.948145 18 C 2.538659 6.272746 8.765817 4.104598 5.463180 19 C 8.172584 11.461545 12.321232 7.984616 9.424867 20 C 3.975885 7.546074 9.495913 4.779375 6.238427 21 C 4.689342 8.627285 10.862464 6.113699 7.256314 22 C 6.060636 9.843559 11.676122 6.991429 8.191940 23 C 6.749771 10.109491 11.267715 6.776659 8.243649 24 C 6.283675 9.210385 9.958333 5.604147 7.365447 25 C 4.971441 7.900726 9.000718 4.471135 6.314674 26 C 5.202100 2.364524 3.614915 2.348165 2.873060 27 C 6.351922 3.614241 2.343116 2.637950 3.661372 28 C 7.501922 4.067412 1.343168 4.019171 4.604804 29 C 7.737242 3.611890 2.346640 4.928515 4.934597 30 C 6.828646 2.344278 3.602019 4.779490 4.376233 31 C 5.526337 1.356437 4.054412 3.668097 3.342677 32 H 8.275952 6.190895 6.186493 4.913002 3.114369 33 H 6.216870 2.662087 5.861962 4.670035 2.126249 34 H 4.149043 4.755140 5.716309 0.971883 3.437981 35 H 2.842793 2.357291 6.088781 3.348067 4.014408 36 H 2.443360 7.127745 10.550513 6.053840 6.848230 37 H 4.411789 8.640048 11.384269 6.627770 7.495388 38 H 6.754909 10.700259 12.727185 8.017041 9.046871 39 H 7.106425 9.650911 9.805300 5.772699 7.688365 40 H 4.913499 7.290519 7.981959 3.597344 5.786108 41 H 6.502933 4.497981 2.584349 2.245050 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894432 43 H 7.263173 2.557091 4.498704 5.743643 5.029671 44 H 3.697295 2.322255 6.405755 3.345378 2.051825 45 H 3.621528 3.890922 6.706736 2.572182 2.056183 46 H 4.225620 4.805107 5.412156 2.562962 5.210231 47 H 3.540006 4.577396 6.403269 3.901180 5.932553 48 H 4.648211 3.725873 4.679937 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683941 0.000000 9 N 9.798354 12.007622 7.607374 0.000000 10 C 1.318799 1.356072 6.144578 10.852405 0.000000 11 C 2.201777 1.317803 5.759595 11.722063 2.082169 12 C 2.438614 3.586648 3.289181 9.914116 3.466210 13 C 3.203345 4.417495 2.956322 9.966146 4.225890 14 C 4.645506 5.818998 2.463979 10.009660 5.716439 15 C 5.694651 6.888342 3.133744 10.287100 6.728803 16 C 4.966564 6.461945 1.301183 8.865993 6.184528 17 C 6.451668 8.094537 2.300774 7.744592 7.705969 18 C 5.729328 7.612615 1.376286 6.844229 7.034467 19 C 8.872498 11.090197 6.465631 1.159209 9.981156 20 C 6.207572 8.282579 2.455603 5.378171 7.503035 21 C 7.206893 9.241001 3.728763 4.819448 8.460173 22 C 7.951054 10.066757 4.867129 3.501042 9.159480 23 C 7.819180 10.030264 5.070980 2.586522 8.998857 24 C 6.908321 9.155512 4.228860 3.502371 8.104502 25 C 6.045089 8.245817 2.849544 4.821491 7.312985 26 C 3.636319 4.166635 4.412749 11.318213 4.269678 27 C 4.016394 4.537243 5.171995 11.535201 4.479387 28 C 4.982654 4.959590 6.514444 12.860450 5.139791 29 C 5.572305 5.073725 7.181167 13.918532 5.593788 30 C 5.301331 4.735011 6.659632 13.747452 5.421032 31 C 4.384402 4.269164 5.337222 12.509205 4.779857 32 H 2.094159 2.144465 6.873714 10.875424 1.077325 33 H 3.224622 2.146377 6.090478 12.474164 3.139906 34 H 3.481430 5.398655 1.973874 8.148982 4.725545 35 H 5.067362 5.871766 3.315077 10.915544 6.010552 36 H 7.338298 8.952395 3.340273 7.704738 8.571363 37 H 7.595520 9.492404 4.074235 5.620216 8.828970 38 H 8.815959 10.882570 5.825163 3.481569 9.991910 39 H 7.093761 9.352299 4.862518 3.484591 8.224077 40 H 5.512595 7.697359 2.492325 5.633413 6.774040 41 H 3.963603 4.904619 4.925250 10.761264 4.543010 42 H 6.484277 5.760039 8.249716 14.926874 6.360808 43 H 6.056507 5.208402 7.413727 14.635992 6.081430 44 H 3.281914 3.901857 3.765090 10.638817 4.106363 45 H 2.611307 4.194431 2.693095 8.934745 3.809272 46 H 5.622740 7.068577 2.925825 9.532209 6.708466 47 H 6.654617 7.842657 3.442579 10.482861 7.720389 48 H 5.887546 6.796174 4.133662 11.228728 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529291 1.560513 0.000000 15 C 5.864838 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643747 4.773395 3.903998 4.683945 18 C 6.702845 4.263106 4.240453 3.656937 4.326853 19 C 10.731124 8.839306 8.886176 8.882825 9.191948 20 C 7.543380 5.242820 5.252541 4.913264 5.438681 21 C 8.524888 6.305147 6.508570 6.130833 6.726974 22 C 9.479846 7.377945 7.568571 7.321299 7.830577 23 C 9.563688 7.550754 7.589125 7.509245 7.869099 24 C 8.702494 6.692973 6.547920 6.559344 6.807020 25 C 7.656918 5.492812 5.293723 5.201154 5.506808 26 C 3.283855 2.527462 1.516873 2.516005 3.004835 27 C 4.009362 3.634205 2.525313 3.555685 3.569904 28 C 4.590952 4.769947 3.793247 4.696684 4.574081 29 C 4.608504 5.105632 4.333819 5.071959 5.082036 30 C 3.983009 4.384619 3.832076 4.405815 4.702780 31 C 3.268680 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122285 6.637695 7.567137 33 H 1.077275 2.825299 3.694084 4.707777 5.892535 34 H 4.689462 2.631040 1.919767 2.487341 3.018393 35 H 4.638910 2.755005 2.157771 1.089770 2.154320 36 H 7.922096 5.584495 5.823324 4.937121 5.689499 37 H 8.696058 6.479473 6.811922 6.305562 7.012102 38 H 10.303405 8.248503 8.534331 8.253697 8.807568 39 H 9.009703 7.140850 6.878937 7.027154 7.141848 40 H 7.118791 4.990465 4.561774 4.567501 4.733076 41 H 4.512779 3.891164 2.721138 3.781802 3.657694 42 H 5.431874 6.152616 5.413148 6.115408 6.038545 43 H 4.442784 5.043029 4.676267 5.094056 5.453807 44 H 2.643454 1.086489 2.182342 2.664881 4.135215 45 H 3.274625 1.087427 2.157134 2.844456 4.210684 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687072 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713879 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195843 4.257713 1.427314 2.791650 24 C 5.520822 4.937510 3.753230 2.447126 2.417365 25 C 4.140160 3.760329 2.478832 3.709945 1.398044 26 C 3.835226 6.192200 5.724855 10.265298 6.738287 27 C 4.829365 7.190209 6.534546 10.544229 7.368999 28 C 6.072514 8.468570 7.878820 11.887794 8.745113 29 C 6.522277 8.910682 8.509507 12.907532 9.521502 30 C 5.827669 8.132340 7.910468 12.688689 9.048795 31 C 4.498515 6.779370 6.559881 11.431728 7.715893 32 H 7.053439 8.487905 7.718817 10.087115 8.021654 33 H 5.477088 7.190413 7.022111 11.446139 8.014720 34 H 2.480548 4.225114 3.214555 7.094111 3.811794 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824642 2.720408 2.721640 4.571085 2.155369 38 H 6.851588 5.052079 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755261 4.030524 2.676092 4.581443 2.143879 41 H 4.850330 7.106887 6.274644 9.812469 6.928056 42 H 7.579575 9.970450 9.581588 13.930230 10.590081 43 H 6.472315 8.680224 8.600137 13.560185 9.809270 44 H 3.046095 4.663354 4.600712 9.539925 5.745612 45 H 2.628581 3.926653 3.452486 7.857406 4.313110 46 H 2.745295 4.784965 4.142605 8.473591 5.016052 47 H 2.699472 4.527526 4.395831 9.379249 5.559916 48 H 3.427650 5.714222 5.375814 10.151180 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005370 7.893693 6.682499 27 C 8.709640 9.623438 9.377888 8.150420 7.057283 28 C 10.086560 11.005058 10.741863 9.496092 8.423465 29 C 10.820806 11.836196 11.701160 10.515110 9.365100 30 C 10.277845 11.387046 11.412434 10.324436 9.092511 31 C 8.921390 10.049837 10.130360 9.091869 7.832092 32 H 8.938098 9.501657 9.225505 8.337951 7.698479 33 H 8.978817 10.029875 10.219492 9.387445 8.259646 34 H 5.154786 6.032429 5.850374 4.711610 3.528606 35 H 6.801293 8.063394 8.378331 7.512413 6.140480 36 H 2.911343 4.235942 5.266798 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291203 9.093169 8.715190 7.431282 6.435709 42 H 11.895519 12.902292 12.741571 11.536109 10.405672 43 H 10.987069 12.146541 12.256955 11.219070 9.957272 44 H 6.704973 7.876244 8.210045 7.452339 6.204459 45 H 5.303666 6.351513 6.569725 5.802727 4.636776 46 H 6.366122 7.340969 7.213173 6.059877 4.840193 47 H 6.751269 7.895282 8.042115 7.079208 5.778764 48 H 7.782366 8.869588 8.853205 7.735900 6.466309 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153499 5.153245 5.736243 6.288601 6.283276 33 H 3.376246 4.281210 4.708298 4.423135 3.540926 34 H 3.182159 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258836 9.530387 9.937288 9.110479 37 H 8.322761 9.153662 10.512747 11.131981 10.466600 38 H 10.034771 10.649467 12.031928 12.830858 12.333491 39 H 8.112816 8.187447 9.485112 10.598498 10.547793 40 H 5.856740 6.111283 7.459384 8.456325 8.280015 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359964 3.613397 4.718596 5.486204 5.324567 47 H 3.996695 4.612989 5.524563 5.913845 5.448512 48 H 2.664250 3.040058 3.796818 4.215802 3.950589 31 32 33 34 35 31 C 0.000000 32 H 5.739163 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416841 5.368471 5.232428 0.000000 35 H 2.801574 7.009689 4.402310 3.495440 0.000000 36 H 7.760875 9.333934 8.027161 5.261097 5.198824 37 H 9.092221 9.379500 9.047668 5.700480 6.826210 38 H 10.981842 10.316920 10.832678 7.061359 8.935763 39 H 9.387668 8.350547 9.762165 4.972651 8.039957 40 H 7.076342 7.173830 7.733735 2.705618 5.586097 41 H 3.358089 5.071127 4.978639 3.152772 4.414234 42 H 3.376667 6.974609 5.196640 6.903842 5.945103 43 H 2.129151 6.963881 3.774054 6.532880 4.527394 44 H 2.968444 5.152021 2.547912 3.531931 2.452930 45 H 4.131425 4.675696 3.710339 2.390063 3.254262 46 H 4.352829 7.437200 6.381850 2.560854 3.053911 47 H 4.501099 8.582598 6.690340 3.847683 2.510264 48 H 3.199829 7.603746 5.766106 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267795 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180137 8.846336 10.142957 7.364188 5.437900 42 H 10.992449 12.210101 13.901699 11.580884 9.477879 43 H 9.605447 11.090975 13.059167 11.496341 9.191070 44 H 5.524083 6.711328 8.681640 7.993082 5.787311 45 H 4.824058 5.490425 7.199756 6.328476 4.282871 46 H 5.802483 6.807028 8.362280 6.283862 3.965564 47 H 5.430539 6.941655 8.820996 7.491684 5.123288 48 H 6.718708 8.074667 9.859151 7.989128 5.622511 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118736 1.767684 0.000000 46 H 3.374904 6.438155 6.187995 4.650567 4.327995 47 H 4.723721 6.817602 6.074916 4.769183 4.904310 48 H 3.318260 5.105221 4.706137 4.427607 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3192034335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793607258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000028 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2944 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000003785 0.000001223 2 9 0.000002297 0.000003168 0.000001426 3 9 -0.000001341 -0.000001141 -0.000000699 4 8 -0.000000540 -0.000000871 -0.000000424 5 7 0.000003176 -0.000000706 0.000000371 6 7 0.000003123 -0.000002590 -0.000000124 7 7 0.000005249 -0.000002123 0.000000280 8 7 -0.000001082 0.000000758 -0.000000127 9 7 -0.000003006 -0.000005959 -0.000002413 10 6 0.000004489 -0.000003051 -0.000000052 11 6 0.000004525 -0.000000776 0.000000792 12 6 0.000002310 0.000000555 0.000000603 13 6 0.000000053 0.000000792 0.000000188 14 6 -0.000000683 0.000002375 0.000000528 15 6 -0.000002717 0.000002543 0.000000254 16 6 -0.000000769 0.000002307 0.000000471 17 6 -0.000000427 0.000002600 0.000000721 18 6 -0.000001020 0.000000913 0.000000346 19 6 -0.000003056 -0.000004493 -0.000002361 20 6 -0.000001446 -0.000000517 -0.000000457 21 6 -0.000000989 -0.000000510 -0.000000274 22 6 -0.000001373 -0.000001949 -0.000000915 23 6 -0.000002157 -0.000003397 -0.000001392 24 6 -0.000002705 -0.000003305 -0.000001492 25 6 -0.000002209 -0.000001963 -0.000001086 26 6 0.000000333 0.000000908 0.000000273 27 6 -0.000000731 -0.000000207 0.000000026 28 6 -0.000000480 -0.000000017 -0.000000147 29 6 0.000000347 0.000001316 0.000000476 30 6 0.000001227 0.000002402 0.000001249 31 6 0.000001397 0.000002128 0.000000943 32 1 0.000004666 -0.000004639 -0.000000505 33 1 0.000004992 0.000000806 0.000001259 34 1 -0.000000875 -0.000000871 -0.000000435 35 1 0.000000062 0.000003383 0.000001143 36 1 -0.000000202 0.000002982 0.000000899 37 1 -0.000000295 0.000000522 0.000000100 38 1 -0.000001122 -0.000001889 -0.000000860 39 1 -0.000003405 -0.000004371 -0.000002110 40 1 -0.000002605 -0.000001907 -0.000001184 41 1 -0.000001301 -0.000001269 -0.000000658 42 1 0.000000440 0.000001416 0.000000486 43 1 0.000002112 0.000003420 0.000001505 44 1 0.000002958 0.000001659 0.000001147 45 1 0.000002092 -0.000000046 0.000000406 46 1 -0.000003352 0.000001387 -0.000000245 47 1 -0.000003310 0.000003717 0.000000497 48 1 -0.000002687 0.000002726 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005959 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000065 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 1.05D-11 DEPred=-9.25D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00218 0.00330 0.00380 0.00642 Eigenvalues --- 0.00873 0.01160 0.01426 0.01690 0.01794 Eigenvalues --- 0.01853 0.01883 0.01941 0.02115 0.02122 Eigenvalues --- 0.02184 0.02192 0.02225 0.02239 0.02242 Eigenvalues --- 0.02252 0.02261 0.02271 0.02281 0.02294 Eigenvalues --- 0.02305 0.02312 0.02323 0.02345 0.02497 Eigenvalues --- 0.02581 0.02665 0.02819 0.03813 0.04577 Eigenvalues --- 0.04957 0.05037 0.05432 0.05453 0.05591 Eigenvalues --- 0.05708 0.05898 0.05980 0.06521 0.06877 Eigenvalues --- 0.07648 0.08122 0.08309 0.09617 0.12853 Eigenvalues --- 0.15151 0.15576 0.15893 0.15913 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16007 0.16022 Eigenvalues --- 0.16049 0.16100 0.16188 0.16722 0.17561 Eigenvalues --- 0.19063 0.19368 0.21345 0.22047 0.22238 Eigenvalues --- 0.22855 0.22905 0.23249 0.23882 0.24178 Eigenvalues --- 0.24601 0.24681 0.24895 0.24990 0.25034 Eigenvalues --- 0.25158 0.25596 0.25800 0.26186 0.27219 Eigenvalues --- 0.29548 0.30048 0.30814 0.31422 0.32593 Eigenvalues --- 0.33434 0.34203 0.34661 0.34960 0.35040 Eigenvalues --- 0.35087 0.35205 0.35349 0.35860 0.35947 Eigenvalues --- 0.35952 0.36003 0.36035 0.36066 0.36167 Eigenvalues --- 0.36445 0.36492 0.36603 0.36921 0.38506 Eigenvalues --- 0.39436 0.40724 0.41476 0.42587 0.42966 Eigenvalues --- 0.43351 0.43961 0.46139 0.46307 0.47016 Eigenvalues --- 0.47099 0.47354 0.47666 0.48199 0.48432 Eigenvalues --- 0.48855 0.49554 0.50318 0.51964 0.52691 Eigenvalues --- 0.53494 0.53876 0.54837 0.55878 0.60387 Eigenvalues --- 0.63855 0.67491 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.48767750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83943188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.965238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901566 8.100689 6.703118 2 9 0 -1.707145 11.025980 3.033190 3 9 0 2.316904 9.183269 -0.078966 4 8 0 1.179265 8.317547 4.484320 5 7 0 1.080575 11.284222 4.983510 6 7 0 2.361960 11.070301 5.345150 7 7 0 2.167776 13.017902 4.215778 8 7 0 -0.478476 7.325605 6.511443 9 7 0 3.572289 4.011923 12.032581 10 6 0 2.969816 12.137005 4.863607 11 6 0 0.986163 12.441970 4.309039 12 6 0 0.046436 10.312777 5.238646 13 6 0 0.063904 9.133638 4.236211 14 6 0 -1.255967 8.316080 4.393506 15 6 0 -1.256768 7.085941 3.485361 16 6 0 -1.425138 7.892698 5.822014 17 6 0 -2.169912 7.374459 8.070360 18 6 0 -0.876119 7.028289 7.795050 19 6 0 2.818159 4.523532 11.316126 20 6 0 0.069868 6.386681 8.713199 21 6 0 -0.204458 6.282034 10.080697 22 6 0 0.690294 5.670393 10.936737 23 6 0 1.888763 5.153189 10.434661 24 6 0 2.176276 5.255936 9.071132 25 6 0 1.271775 5.867290 8.223117 26 6 0 0.189267 9.631604 2.808899 27 6 0 1.219466 9.178807 1.991252 28 6 0 1.313088 9.636215 0.689991 29 6 0 0.414735 10.538057 0.151298 30 6 0 -0.614921 11.000259 0.959058 31 6 0 -0.705591 10.541006 2.257556 32 1 0 4.028931 12.287435 4.991181 33 1 0 0.050784 12.814635 3.926014 34 1 0 1.005181 7.864201 5.326180 35 1 0 -2.084653 8.969949 4.122708 36 1 0 -2.727083 7.230731 8.979679 37 1 0 -1.118488 6.693087 10.485074 38 1 0 0.472180 5.595906 11.992041 39 1 0 3.102220 4.855717 8.684534 40 1 0 1.487717 5.941826 7.167875 41 1 0 1.940025 8.476313 2.378072 42 1 0 0.523887 10.870651 -0.869998 43 1 0 -1.342568 11.711124 0.596722 44 1 0 -0.908172 10.830502 5.204890 45 1 0 0.196276 9.918743 6.241034 46 1 0 -0.403634 6.452340 3.719980 47 1 0 -2.170086 6.510804 3.625982 48 1 0 -1.192593 7.383749 2.440347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650083 4.215774 4.781974 0.000000 5 N 5.380463 3.412012 5.618823 3.009998 0.000000 6 N 6.194141 4.680250 5.743166 3.117282 1.348515 7 N 7.487594 4.514563 5.759468 4.810676 2.185650 8 N 2.551247 5.225003 7.395848 2.800230 4.520605 9 N 9.329093 12.572130 13.229074 9.013391 10.429975 10 C 7.358585 5.143809 5.794814 4.235350 2.076258 11 C 6.300219 3.299504 5.625352 4.132659 1.343207 12 C 3.965946 2.906500 5.891333 2.415213 1.441611 13 C 3.993322 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789682 2.436925 3.823271 15 C 3.753536 3.991392 5.465743 2.906722 5.033209 16 C 1.731890 4.204108 7.105633 2.958520 4.299317 17 C 1.712331 6.238656 9.477068 4.996607 5.948156 18 C 2.538659 6.272754 8.765812 4.104598 5.463184 19 C 8.172585 11.461554 12.321222 7.984616 9.424868 20 C 3.975886 7.546083 9.495907 4.779375 6.238431 21 C 4.689343 8.627308 10.862467 6.113710 7.256343 22 C 6.060637 9.843580 11.676124 6.991438 8.191966 23 C 6.749772 10.109501 11.267706 6.776659 8.243651 24 C 6.283676 9.210381 9.958314 5.604136 7.365423 25 C 4.971442 7.900721 9.000700 4.471121 6.314647 26 C 5.202104 2.364523 3.614915 2.348164 2.873066 27 C 6.351922 3.614240 2.343116 2.637948 3.661375 28 C 7.501923 4.067412 1.343168 4.019170 4.604812 29 C 7.737245 3.611889 2.346640 4.928514 4.934610 30 C 6.828651 2.344278 3.602020 4.779490 4.376249 31 C 5.526344 1.356436 4.054412 3.668096 3.342691 32 H 8.275951 6.190926 6.186539 4.912994 3.114369 33 H 6.216910 2.662093 5.861909 4.670008 2.126248 34 H 4.149042 4.755141 5.716307 0.971883 3.437972 35 H 2.842794 2.357292 6.088783 3.348068 4.014413 36 H 2.443359 7.127757 10.550510 6.053841 6.848243 37 H 4.411791 8.640084 11.384281 6.627790 7.495439 38 H 6.754910 10.700289 12.727191 8.017056 9.046911 39 H 7.106426 9.650897 9.805272 5.772679 7.688322 40 H 4.913501 7.290499 7.981930 3.597313 5.786053 41 H 6.502932 4.497981 2.584349 2.245048 3.925724 42 H 8.761193 4.498501 2.586097 5.967963 5.894447 43 H 7.263180 2.557091 4.498704 5.743642 5.029689 44 H 3.697322 2.322251 6.405749 3.345379 2.051826 45 H 3.621528 3.890919 6.706742 2.572187 2.056182 46 H 4.225616 4.805102 5.412143 2.562964 5.210227 47 H 3.539995 4.577393 6.403263 3.901181 5.932554 48 H 4.648205 3.725865 4.679934 3.267341 5.181569 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842630 6.683934 0.000000 9 N 9.798333 12.007612 7.607374 0.000000 10 C 1.318799 1.356072 6.144563 10.852379 0.000000 11 C 2.201777 1.317803 5.759596 11.722067 2.082169 12 C 2.438614 3.586647 3.289187 9.914130 3.466210 13 C 3.203354 4.417488 2.956323 9.966149 4.225892 14 C 4.645509 5.818998 2.463980 10.009661 5.716442 15 C 5.694658 6.888336 3.133744 10.287096 6.728806 16 C 4.966555 6.461946 1.301183 8.865993 6.184522 17 C 6.451657 8.094553 2.300774 7.744593 7.705966 18 C 5.729313 7.612618 1.376286 6.844229 7.034456 19 C 8.872477 11.090187 6.465631 1.159209 9.981131 20 C 6.207555 8.282578 2.455603 5.378171 7.503019 21 C 7.206900 9.241033 3.728766 4.819448 8.460186 22 C 7.951058 10.066784 4.867131 3.501042 9.159487 23 C 7.819159 10.030258 5.070981 2.586522 8.998834 24 C 6.908275 9.155471 4.228858 3.502371 8.104449 25 C 6.045041 8.245777 2.849541 4.821491 7.312933 26 C 3.636346 4.166632 4.412748 11.318214 4.269697 27 C 4.016426 4.537231 5.171991 11.535197 4.479407 28 C 4.982695 4.959584 6.514441 12.860444 5.139822 29 C 5.572349 5.073735 7.181164 13.918530 5.593829 30 C 5.301371 4.735030 6.659631 13.747454 5.421073 31 C 4.384434 4.269179 5.337223 12.509209 4.779888 32 H 2.094159 2.144465 6.873695 10.875383 1.077325 33 H 3.224622 2.146377 6.090486 12.474181 3.139906 34 H 3.481420 5.398634 1.973872 8.148982 4.725528 35 H 5.067368 5.871775 3.315077 10.915545 6.010561 36 H 7.338288 8.952416 3.340273 7.704740 8.571362 37 H 7.595547 9.492465 4.074240 5.620215 8.829007 38 H 8.815976 10.882617 5.825166 3.481569 9.991934 39 H 7.093696 9.352231 4.862514 3.484591 8.224000 40 H 5.512520 7.697286 2.492320 5.633412 6.773959 41 H 3.963629 4.904596 4.925245 10.761256 4.543018 42 H 6.484323 5.760051 8.249713 14.926871 6.360853 43 H 6.056546 5.208431 7.413728 14.635997 6.081475 44 H 3.281912 3.901861 3.765107 10.638841 4.106363 45 H 2.611299 4.194432 2.693099 8.934764 3.809267 46 H 5.622744 7.068562 2.925827 9.532206 6.708462 47 H 6.654622 7.842654 3.442577 10.482852 7.720391 48 H 5.887563 6.796169 4.133663 11.228725 6.766925 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435247 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864830 3.896771 2.549708 1.529042 0.000000 16 C 5.366502 2.891822 2.504386 1.499503 2.477731 17 C 7.056061 4.643761 4.773399 3.903998 4.683939 18 C 6.702858 4.263118 4.240457 3.656938 4.326850 19 C 10.731129 8.839319 8.886180 8.882825 9.191944 20 C 7.543390 5.242833 5.252545 4.913265 5.438678 21 C 8.524930 6.305181 6.508586 6.130837 6.726967 22 C 9.479882 7.377976 7.568585 7.321302 7.830570 23 C 9.563695 7.550768 7.589129 7.509246 7.869096 24 C 8.702470 6.692968 6.547912 6.559342 6.807022 25 C 7.656892 5.492803 5.293714 5.201151 5.506811 26 C 3.283842 2.527462 1.516873 2.516005 3.004832 27 C 4.009339 3.634206 2.525313 3.555683 3.569899 28 C 4.590931 4.769948 3.793247 4.696682 4.574074 29 C 4.608495 5.105634 4.333819 5.071957 5.082027 30 C 3.983011 4.384620 3.832076 4.405813 4.702772 31 C 3.268681 3.082942 2.547132 3.132968 3.707934 32 H 3.122121 4.452053 5.122290 6.637697 7.567143 33 H 1.077275 2.825299 3.694067 4.707775 5.892521 34 H 4.689446 2.631041 1.919767 2.487341 3.018397 35 H 4.638918 2.755004 2.157771 1.089769 2.154320 36 H 7.922126 5.584510 5.823329 4.937120 5.689492 37 H 8.696126 6.479523 6.811948 6.305570 7.012092 38 H 10.303460 8.248545 8.534351 8.253701 8.807558 39 H 9.009655 7.140831 6.878921 7.027149 7.141853 40 H 7.118733 4.990434 4.561750 4.567495 4.733086 41 H 4.512751 3.891165 2.721137 3.781800 3.657692 42 H 5.431866 6.152619 5.413148 6.115406 6.038536 43 H 4.442794 5.043031 4.676267 5.094054 5.453798 44 H 2.643460 1.086488 2.182343 2.664887 4.135220 45 H 3.274629 1.087427 2.157135 2.844451 4.210682 46 H 6.176908 4.172755 2.770279 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804643 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964401 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257713 1.427313 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140158 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724858 10.265299 6.738289 27 C 4.829362 7.190208 6.534545 10.544224 7.368997 28 C 6.072512 8.468570 7.878818 11.887788 8.745110 29 C 6.522275 8.910684 8.509508 12.907530 9.521502 30 C 5.827669 8.132345 7.910472 12.688691 9.048798 31 C 4.498516 6.779376 6.559886 11.431732 7.715898 32 H 7.053429 8.487893 7.718797 10.087075 8.021627 33 H 5.477101 7.190453 7.022136 11.446157 8.014743 34 H 2.480547 4.225113 3.214554 7.094110 3.811794 35 H 2.117327 4.258733 4.326279 9.775144 5.691032 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824648 2.720405 2.721641 4.571084 2.155369 38 H 6.851591 5.052077 4.635123 2.666546 3.396761 39 H 6.157454 5.875086 4.619354 2.667641 3.397032 40 H 3.755258 4.030528 2.676093 4.581443 2.143879 41 H 4.850326 7.106884 6.274639 9.812462 6.928051 42 H 7.579573 9.970452 9.581588 13.930227 10.590080 43 H 6.472316 8.680231 8.600142 13.560189 9.809274 44 H 3.046111 4.663383 4.600738 9.539949 5.745637 45 H 2.628578 3.926660 3.452496 7.857425 4.313124 46 H 2.745296 4.784960 4.142603 8.473587 5.016050 47 H 2.699469 4.527515 4.395824 9.379240 5.559908 48 H 3.427649 5.714217 5.375812 10.151178 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055604 9.005372 7.893683 6.682487 27 C 8.709648 9.623445 9.377884 8.150405 7.057267 28 C 10.086568 11.005064 10.741859 9.496077 8.423449 29 C 10.820818 11.836206 11.701159 10.515097 9.365086 30 C 10.277861 11.387060 11.412437 10.324426 9.092500 31 C 8.921408 10.049853 10.130365 9.091861 7.832083 32 H 8.938099 9.501652 9.225468 8.337884 7.698414 33 H 8.978873 10.029926 10.219512 9.387433 8.259632 34 H 5.154795 6.032437 5.850374 4.711600 3.528593 35 H 6.801298 8.063398 8.378332 7.512411 6.140477 36 H 2.911340 4.235941 5.266801 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291207 9.093171 8.715183 7.431265 6.435691 42 H 11.895530 12.902301 12.741569 11.536095 10.405658 43 H 10.987088 12.146558 12.256960 11.219062 9.957263 44 H 6.705019 7.876287 8.210070 7.452345 6.204462 45 H 5.303702 6.351548 6.569743 5.802726 4.636769 46 H 6.366114 7.340961 7.213170 6.059880 4.840199 47 H 6.751250 7.895264 8.042107 7.079210 5.778769 48 H 7.782361 8.869582 8.853204 7.735902 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153524 5.153274 5.736288 6.288657 6.283327 33 H 3.376213 4.281164 4.708249 4.423092 3.540897 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708246 3.937503 4.875665 4.947525 4.036205 36 H 7.235179 8.258835 9.530387 9.937290 9.110485 37 H 8.322785 9.153679 10.512765 11.132003 10.466628 38 H 10.034789 10.649479 12.031940 12.830875 12.333513 39 H 8.112797 8.187423 9.485087 10.598475 10.547773 40 H 5.856714 6.111254 7.459356 8.456298 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895255 4.193138 5.171522 5.232055 4.259331 45 H 3.444133 4.433404 5.669319 6.125044 5.452247 46 H 3.359958 3.613388 4.718583 5.486192 5.324556 47 H 3.996693 4.612985 5.524558 5.913838 5.448507 48 H 2.664248 3.040057 3.796813 4.215792 3.950578 31 32 33 34 35 31 C 0.000000 32 H 5.739200 0.000000 33 H 2.919802 4.151888 0.000000 34 H 4.416841 5.368453 5.232412 0.000000 35 H 2.801576 7.009699 4.402317 3.495440 0.000000 36 H 7.760883 9.333922 8.027208 5.261096 5.198824 37 H 9.092250 9.379527 9.047752 5.700497 6.826220 38 H 10.981865 10.316932 10.832748 7.061371 8.935769 39 H 9.387650 8.350454 9.762128 4.972634 8.039951 40 H 7.076319 7.173738 7.733689 2.705588 5.586090 41 H 3.358089 5.071145 4.978593 3.152770 4.414235 42 H 3.376666 6.974671 5.196598 6.903841 5.945105 43 H 2.129151 6.963936 3.774036 6.532880 4.527395 44 H 2.968438 5.152021 2.547922 3.531937 2.452934 45 H 4.131425 4.675690 3.710347 2.390069 3.254252 46 H 4.352821 7.437198 6.381829 2.560858 3.053911 47 H 4.501095 8.582601 6.690334 3.847685 2.510264 48 H 3.199821 7.603762 5.766083 3.659109 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180134 8.846349 10.142965 7.364162 5.437869 42 H 10.992451 12.210123 13.901715 11.580860 9.477853 43 H 9.605456 11.091006 13.059192 11.496323 9.191048 44 H 5.524113 6.711392 8.681693 7.993074 5.787292 45 H 4.824067 5.490477 7.199801 6.328462 4.282841 46 H 5.802478 6.807017 8.362269 6.283869 3.965579 47 H 5.430526 6.941630 8.820973 7.491693 5.123306 48 H 6.718701 8.074660 9.859144 7.989132 5.622519 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652455 6.241528 4.711624 0.000000 45 H 4.477024 7.181939 6.118736 1.767684 0.000000 46 H 3.374896 6.438141 6.187984 4.650572 4.327998 47 H 4.723718 6.817594 6.074909 4.769189 4.904306 48 H 3.318263 5.105211 4.706126 4.427607 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390414 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3187007591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2788580605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000031 -0.000003 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2384 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000034 0.000003960 0.000001232 2 9 0.000002151 0.000003346 0.000001542 3 9 -0.000001505 -0.000001057 -0.000000582 4 8 -0.000000671 -0.000000803 -0.000000322 5 7 0.000003374 -0.000000917 0.000000573 6 7 0.000003431 -0.000002602 -0.000000185 7 7 0.000005100 -0.000001937 0.000000721 8 7 -0.000001140 0.000000815 0.000000154 9 7 -0.000003161 -0.000005835 -0.000002549 10 6 0.000004306 -0.000003368 -0.000000279 11 6 0.000004690 -0.000000447 0.000000414 12 6 0.000002107 0.000000310 0.000000579 13 6 0.000000397 0.000000589 0.000000386 14 6 -0.000000616 0.000002365 0.000000664 15 6 -0.000002653 0.000002584 0.000000301 16 6 -0.000000715 0.000001974 0.000000601 17 6 -0.000000415 0.000002438 0.000000711 18 6 -0.000000902 0.000000968 -0.000000024 19 6 -0.000002636 -0.000004803 -0.000001961 20 6 -0.000001437 -0.000000482 -0.000000447 21 6 -0.000000991 -0.000000535 -0.000000364 22 6 -0.000001455 -0.000001834 -0.000000934 23 6 -0.000002298 -0.000003284 -0.000001518 24 6 -0.000002813 -0.000003285 -0.000001682 25 6 -0.000002226 -0.000001961 -0.000001082 26 6 0.000000381 0.000000846 0.000000405 27 6 -0.000000416 -0.000000304 -0.000000334 28 6 -0.000000572 0.000000028 -0.000000168 29 6 0.000000532 0.000001241 0.000000507 30 6 0.000001417 0.000002392 0.000000917 31 6 0.000001137 0.000002243 0.000000854 32 1 0.000004633 -0.000004611 -0.000000535 33 1 0.000004866 0.000000784 0.000001267 34 1 -0.000000951 -0.000000782 -0.000000513 35 1 -0.000000015 0.000003503 0.000001068 36 1 -0.000000222 0.000003007 0.000000939 37 1 -0.000000296 0.000000586 0.000000127 38 1 -0.000001088 -0.000001870 -0.000000792 39 1 -0.000003380 -0.000004411 -0.000002093 40 1 -0.000002629 -0.000001940 -0.000001128 41 1 -0.000001358 -0.000001223 -0.000000654 42 1 0.000000424 0.000001402 0.000000579 43 1 0.000002092 0.000003429 0.000001543 44 1 0.000002781 0.000001671 0.000001091 45 1 0.000002155 -0.000000047 0.000000431 46 1 -0.000003365 0.000001416 -0.000000234 47 1 -0.000003333 0.000003700 0.000000502 48 1 -0.000002681 0.000002741 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000057 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= -8.64D-11 DEPred=-1.97D-11 R= 4.40D+00 Trust test= 4.40D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00218 0.00291 0.00358 0.00651 Eigenvalues --- 0.00868 0.01160 0.01427 0.01693 0.01796 Eigenvalues --- 0.01854 0.01889 0.01941 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02235 0.02242 Eigenvalues --- 0.02253 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02344 0.02526 Eigenvalues --- 0.02582 0.02684 0.02795 0.03819 0.04578 Eigenvalues --- 0.04956 0.05029 0.05412 0.05467 0.05595 Eigenvalues --- 0.05708 0.05963 0.06092 0.06521 0.06894 Eigenvalues --- 0.07662 0.08040 0.08315 0.09635 0.12868 Eigenvalues --- 0.15173 0.15577 0.15893 0.15911 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16023 Eigenvalues --- 0.16046 0.16083 0.16188 0.16751 0.17557 Eigenvalues --- 0.19136 0.19382 0.21285 0.22049 0.22279 Eigenvalues --- 0.22884 0.22925 0.23251 0.23889 0.24183 Eigenvalues --- 0.24593 0.24609 0.24879 0.24996 0.25039 Eigenvalues --- 0.25191 0.25629 0.25797 0.26081 0.27230 Eigenvalues --- 0.29573 0.30023 0.30831 0.31590 0.32576 Eigenvalues --- 0.33452 0.34218 0.34681 0.34962 0.35046 Eigenvalues --- 0.35093 0.35192 0.35348 0.35859 0.35951 Eigenvalues --- 0.35956 0.36003 0.36038 0.36064 0.36169 Eigenvalues --- 0.36436 0.36491 0.36607 0.36937 0.38528 Eigenvalues --- 0.39438 0.40724 0.41568 0.42630 0.42965 Eigenvalues --- 0.43325 0.44051 0.46137 0.46265 0.46994 Eigenvalues --- 0.47151 0.47379 0.47713 0.48187 0.48355 Eigenvalues --- 0.48857 0.49630 0.50270 0.51922 0.52856 Eigenvalues --- 0.53506 0.53917 0.54821 0.55897 0.60389 Eigenvalues --- 0.63962 0.67497 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.21413438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90299309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 -0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 -0.00000 0.00000 0.00000 0.00000 2.14949 A41 2.14807 0.00000 0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 -0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 -0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 -0.00000 -0.00000 1.22898 D6 -0.86698 0.00000 0.00000 -0.00000 -0.00000 -0.86698 D7 -2.94914 -0.00000 0.00000 -0.00000 -0.00000 -2.94915 D8 0.00639 0.00000 0.00000 -0.00000 -0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 0.00000 0.00000 -0.00000 -0.00000 0.08102 D14 -1.35973 0.00000 0.00000 0.00002 0.00002 -1.35970 D15 2.78516 0.00000 0.00000 0.00002 0.00002 2.78518 D16 0.73743 0.00000 0.00000 0.00002 0.00002 0.73745 D17 1.69607 0.00000 0.00000 0.00002 0.00002 1.69609 D18 -0.44223 0.00000 0.00000 0.00002 0.00002 -0.44221 D19 -2.48996 0.00000 0.00000 0.00002 0.00002 -2.48994 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13514 -0.00000 0.00000 0.00000 0.00000 3.13515 D26 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01036 0.00000 0.00000 0.00000 0.00000 0.01037 D29 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0.00001 -1.01905 D48 0.08199 0.00000 0.00000 -0.00000 -0.00000 0.08199 D49 -3.06562 0.00000 0.00000 0.00000 0.00000 -3.06562 D50 2.17136 0.00000 0.00000 -0.00000 -0.00000 2.17136 D51 -0.97625 0.00000 0.00000 0.00000 0.00000 -0.97624 D52 -2.00896 -0.00000 0.00000 -0.00000 -0.00000 -2.00896 D53 1.12662 -0.00000 0.00000 0.00000 0.00000 1.12662 D54 1.01923 -0.00000 0.00000 0.00000 0.00000 1.01924 D55 3.11389 -0.00000 0.00000 0.00000 0.00000 3.11389 D56 -1.07329 0.00000 0.00000 0.00000 0.00000 -1.07328 D57 -1.10628 0.00000 0.00000 0.00000 0.00000 -1.10627 D58 0.98838 0.00000 0.00000 0.00000 0.00000 0.98838 D59 3.08439 0.00000 0.00000 0.00000 0.00000 3.08439 D60 3.09502 -0.00000 0.00000 0.00000 0.00000 3.09503 D61 -1.09351 -0.00000 0.00000 0.00000 0.00000 -1.09350 D62 1.00250 0.00000 0.00000 0.00000 0.00000 1.00251 D63 2.29846 -0.00000 0.00000 -0.00001 -0.00001 2.29845 D64 -0.85236 0.00000 0.00000 -0.00000 -0.00000 -0.85236 D65 -1.84479 -0.00000 0.00000 -0.00001 -0.00001 -1.84480 D66 1.28756 0.00000 0.00000 -0.00000 -0.00000 1.28756 D67 0.24640 -0.00000 0.00000 -0.00001 -0.00001 0.24639 D68 -2.90443 0.00000 0.00000 -0.00000 -0.00000 -2.90443 D69 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D70 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D71 3.11303 0.00000 0.00000 -0.00000 -0.00000 3.11303 D72 -0.01970 -0.00000 0.00000 -0.00000 -0.00000 -0.01970 D73 2.94167 -0.00000 0.00000 -0.00003 -0.00003 2.94164 D74 -0.19918 -0.00000 0.00000 -0.00003 -0.00003 -0.19922 D75 -0.20922 -0.00000 0.00000 -0.00003 -0.00003 -0.20925 D76 2.93311 -0.00000 0.00000 -0.00003 -0.00003 2.93308 D77 3.13640 0.00000 0.00000 0.00000 0.00000 3.13640 D78 -0.01975 -0.00000 0.00000 -0.00000 -0.00000 -0.01976 D79 -0.00592 0.00000 0.00000 -0.00000 -0.00000 -0.00592 D80 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12110 D81 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D82 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D83 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12248 0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.804037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901561 8.100690 6.703113 2 9 0 -1.707138 11.025978 3.033198 3 9 0 2.316915 9.183287 -0.078965 4 8 0 1.179270 8.317534 4.484315 5 7 0 1.080568 11.284218 4.983509 6 7 0 2.361964 11.070298 5.345114 7 7 0 2.167737 13.017925 4.215792 8 7 0 -0.478476 7.325593 6.511438 9 7 0 3.572281 4.011926 12.032591 10 6 0 2.969800 12.137017 4.863579 11 6 0 0.986131 12.441980 4.309066 12 6 0 0.046441 10.312762 5.238650 13 6 0 0.063909 9.133628 4.236209 14 6 0 -1.255962 8.316070 4.393500 15 6 0 -1.256761 7.085932 3.485354 16 6 0 -1.425136 7.892687 5.822008 17 6 0 -2.169909 7.374461 8.070356 18 6 0 -0.876119 7.028285 7.795046 19 6 0 2.818153 4.523534 11.316132 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204441 6.282075 10.080703 22 6 0 0.690310 5.670436 10.936745 23 6 0 1.888758 5.153189 10.434665 24 6 0 2.176253 5.255892 9.071129 25 6 0 1.271753 5.867246 8.223111 26 6 0 0.189274 9.631601 2.808900 27 6 0 1.219473 9.178810 1.991251 28 6 0 1.313098 9.636228 0.689993 29 6 0 0.414746 10.538074 0.151306 30 6 0 -0.614911 11.000271 0.959067 31 6 0 -0.705583 10.541008 2.257562 32 1 0 4.028917 12.287453 4.991131 33 1 0 0.050740 12.814647 3.926071 34 1 0 1.005184 7.864186 5.326174 35 1 0 -2.084647 8.969940 4.122700 36 1 0 -2.727080 7.230737 8.979677 37 1 0 -1.118454 6.693165 10.485082 38 1 0 0.472211 5.595984 11.992055 39 1 0 3.102181 4.855641 8.684527 40 1 0 1.487681 5.941749 7.167863 41 1 0 1.940032 8.476314 2.378067 42 1 0 0.523900 10.870675 -0.869988 43 1 0 -1.342557 11.711138 0.596736 44 1 0 -0.908173 10.830479 5.204904 45 1 0 0.196293 9.918724 6.241035 46 1 0 -0.403629 6.452330 3.719975 47 1 0 -2.170080 6.510797 3.625969 48 1 0 -1.192581 7.383742 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650082 4.215775 4.781975 0.000000 5 N 5.380450 3.411995 5.618817 3.010008 0.000000 6 N 6.194145 4.680225 5.743124 3.117282 1.348515 7 N 7.487573 4.514537 5.759483 4.810701 2.185649 8 N 2.551247 5.224999 7.395853 2.800231 4.520608 9 N 9.329092 12.572122 13.229085 9.013392 10.429977 10 C 7.358580 5.143778 5.794784 4.235362 2.076258 11 C 6.300191 3.299485 5.625379 4.132683 1.343207 12 C 3.965934 2.906499 5.891332 2.415213 1.441611 13 C 3.993318 2.857417 4.868185 1.404134 2.493410 14 C 2.844064 3.065547 5.789685 2.436925 3.823270 15 C 3.753542 3.991397 5.465750 2.906718 5.033208 16 C 1.731890 4.204104 7.105636 2.958521 4.299316 17 C 1.712331 6.238645 9.477071 4.996607 5.948145 18 C 2.538659 6.272746 8.765817 4.104598 5.463180 19 C 8.172584 11.461546 12.321233 7.984617 9.424870 20 C 3.975885 7.546074 9.495913 4.779375 6.238428 21 C 4.689342 8.627284 10.862463 6.113698 7.256312 22 C 6.060636 9.843558 11.676122 6.991428 8.191939 23 C 6.749771 10.109492 11.267715 6.776660 8.243651 24 C 6.283675 9.210386 9.958335 5.604149 7.365451 25 C 4.971441 7.900728 9.000720 4.471137 6.314678 26 C 5.202100 2.364524 3.614915 2.348165 2.873060 27 C 6.351922 3.614241 2.343116 2.637950 3.661372 28 C 7.501922 4.067412 1.343168 4.019172 4.604804 29 C 7.737242 3.611890 2.346640 4.928515 4.934596 30 C 6.828645 2.344278 3.602019 4.779491 4.376232 31 C 5.526337 1.356437 4.054412 3.668097 3.342676 32 H 8.275952 6.190893 6.186491 4.913004 3.114369 33 H 6.216867 2.662085 5.861965 4.670036 2.126249 34 H 4.149043 4.755140 5.716309 0.971883 3.437982 35 H 2.842793 2.357291 6.088781 3.348067 4.014408 36 H 2.443360 7.127745 10.550513 6.053840 6.848230 37 H 4.411789 8.640045 11.384268 6.627768 7.495383 38 H 6.754909 10.700258 12.727184 8.017040 9.046868 39 H 7.106425 9.650914 9.805303 5.772701 7.688372 40 H 4.913498 7.290522 7.981962 3.597347 5.786114 41 H 6.502933 4.497981 2.584349 2.245050 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894432 43 H 7.263173 2.557091 4.498704 5.743643 5.029670 44 H 3.697293 2.322256 6.405755 3.345378 2.051825 45 H 3.621528 3.890923 6.706736 2.572182 2.056183 46 H 4.225621 4.805107 5.412156 2.562962 5.210231 47 H 3.540006 4.577396 6.403270 3.901180 5.932553 48 H 4.648211 3.725874 4.679938 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842647 6.683942 0.000000 9 N 9.798359 12.007627 7.607374 0.000000 10 C 1.318799 1.356072 6.144579 10.852411 0.000000 11 C 2.201777 1.317803 5.759595 11.722065 2.082169 12 C 2.438614 3.586647 3.289180 9.914117 3.466210 13 C 3.203345 4.417496 2.956322 9.966146 4.225890 14 C 4.645506 5.818998 2.463979 10.009660 5.716439 15 C 5.694651 6.888343 3.133744 10.287100 6.728803 16 C 4.966565 6.461944 1.301183 8.865993 6.184528 17 C 6.451669 8.094537 2.300774 7.744591 7.705970 18 C 5.729330 7.612615 1.376286 6.844229 7.034468 19 C 8.872502 11.090200 6.465630 1.159209 9.981161 20 C 6.207575 8.282581 2.455603 5.378171 7.503038 21 C 7.206893 9.240999 3.728763 4.819448 8.460173 22 C 7.951055 10.066757 4.867129 3.501042 9.159481 23 C 7.819183 10.030268 5.070980 2.586522 8.998861 24 C 6.908328 9.155518 4.228860 3.502371 8.104510 25 C 6.045095 8.245823 2.849544 4.821491 7.312992 26 C 3.636318 4.166635 4.412749 11.318213 4.269677 27 C 4.016392 4.537245 5.171995 11.535202 4.479386 28 C 4.982653 4.959591 6.514445 12.860451 5.139789 29 C 5.572303 5.073725 7.181167 13.918533 5.593786 30 C 5.301329 4.735010 6.659632 13.747453 5.421029 31 C 4.384401 4.269163 5.337222 12.509206 4.779855 32 H 2.094159 2.144465 6.873716 10.875431 1.077325 33 H 3.224622 2.146377 6.090477 12.474166 3.139906 34 H 3.481431 5.398657 1.973875 8.148982 4.725547 35 H 5.067361 5.871765 3.315077 10.915544 6.010551 36 H 7.338300 8.952395 3.340273 7.704737 8.571365 37 H 7.595517 9.492399 4.074234 5.620216 8.828966 38 H 8.815958 10.882568 5.825162 3.481569 9.991909 39 H 7.093770 9.352308 4.862518 3.484591 8.224088 40 H 5.512604 7.697367 2.492326 5.633413 6.774050 41 H 3.963603 4.904621 4.925251 10.761265 4.543010 42 H 6.484275 5.760039 8.249716 14.926875 6.360805 43 H 6.056505 5.208400 7.413727 14.635993 6.081426 44 H 3.281914 3.901856 3.765089 10.638817 4.106363 45 H 2.611308 4.194430 2.693095 8.934745 3.809272 46 H 5.622741 7.068578 2.925826 9.532209 6.708467 47 H 6.654618 7.842657 3.442579 10.482860 7.720389 48 H 5.887546 6.796174 4.133662 11.228727 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864838 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504385 1.499503 2.477732 17 C 7.056036 4.643747 4.773395 3.903998 4.683945 18 C 6.702845 4.263106 4.240453 3.656937 4.326853 19 C 10.731126 8.839306 8.886176 8.882825 9.191947 20 C 7.543381 5.242820 5.252541 4.913264 5.438681 21 C 8.524886 6.305145 6.508569 6.130833 6.726975 22 C 9.479844 7.377943 7.568570 7.321299 7.830577 23 C 9.563690 7.550755 7.589125 7.509245 7.869098 24 C 8.702499 6.692975 6.547921 6.559344 6.807019 25 C 7.656922 5.492814 5.293725 5.201155 5.506807 26 C 3.283856 2.527462 1.516873 2.516005 3.004836 27 C 4.009363 3.634205 2.525313 3.555685 3.569904 28 C 4.590953 4.769947 3.793247 4.696684 4.574082 29 C 4.608504 5.105632 4.333819 5.071959 5.082036 30 C 3.983008 4.384619 3.832077 4.405815 4.702780 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452054 5.122285 6.637695 7.567138 33 H 1.077275 2.825298 3.694085 4.707776 5.892535 34 H 4.689464 2.631040 1.919767 2.487341 3.018393 35 H 4.638909 2.755005 2.157771 1.089770 2.154320 36 H 7.922095 5.584495 5.823324 4.937121 5.689499 37 H 8.696052 6.479469 6.811920 6.305561 7.012103 38 H 10.303402 8.248501 8.534330 8.253696 8.807568 39 H 9.009710 7.140854 6.878939 7.027155 7.141847 40 H 7.118798 4.990470 4.561777 4.567501 4.733074 41 H 4.512781 3.891164 2.721137 3.781802 3.657695 42 H 5.431874 6.152616 5.413148 6.115408 6.038546 43 H 4.442783 5.043029 4.676267 5.094056 5.453807 44 H 2.643454 1.086489 2.182342 2.664880 4.135215 45 H 3.274625 1.087427 2.157135 2.844457 4.210684 46 H 6.176923 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687072 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016266 2.496439 3.708750 1.398662 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195843 4.257713 1.427314 2.791650 24 C 5.520822 4.937510 3.753230 2.447126 2.417365 25 C 4.140160 3.760329 2.478832 3.709945 1.398044 26 C 3.835226 6.192200 5.724855 10.265298 6.738287 27 C 4.829365 7.190209 6.534547 10.544229 7.369000 28 C 6.072514 8.468571 7.878821 11.887794 8.745113 29 C 6.522277 8.910682 8.509507 12.907532 9.521503 30 C 5.827669 8.132339 7.910468 12.688689 9.048795 31 C 4.498515 6.779369 6.559881 11.431728 7.715893 32 H 7.053440 8.487907 7.718819 10.087122 8.021657 33 H 5.477086 7.190411 7.022110 11.446140 8.014719 34 H 2.480549 4.225114 3.214555 7.094111 3.811794 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720408 2.721640 4.571085 2.155369 38 H 6.851588 5.052079 4.635123 2.666546 3.396761 39 H 6.157457 5.875083 4.619354 2.667641 3.397032 40 H 3.755262 4.030524 2.676092 4.581443 2.143879 41 H 4.850330 7.106888 6.274644 9.812470 6.928057 42 H 7.579575 9.970450 9.581588 13.930230 10.590081 43 H 6.472315 8.680224 8.600137 13.560185 9.809270 44 H 3.046094 4.663352 4.600711 9.539925 5.745611 45 H 2.628582 3.926653 3.452486 7.857406 4.313110 46 H 2.745296 4.784965 4.142605 8.473590 5.016052 47 H 2.699472 4.527526 4.395831 9.379248 5.559916 48 H 3.427650 5.714223 5.375814 10.151180 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055591 9.005371 7.893695 6.682500 27 C 8.709640 9.623438 9.377889 8.150422 7.057285 28 C 10.086560 11.005057 10.741864 9.496094 8.423467 29 C 10.820806 11.836196 11.701161 10.515112 9.365102 30 C 10.277844 11.387045 11.412435 10.324438 9.092512 31 C 8.921389 10.049836 10.130361 9.091871 7.832094 32 H 8.938099 9.501659 9.225511 8.337960 7.698487 33 H 8.978814 10.029873 10.219493 9.387449 8.259649 34 H 5.154785 6.032428 5.850375 4.711611 3.528608 35 H 6.801293 8.063394 8.378331 7.512414 6.140481 36 H 2.911343 4.235942 5.266797 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291203 9.093169 8.715191 7.431284 6.435710 42 H 11.895518 12.902291 12.741572 11.536111 10.405673 43 H 10.987068 12.146540 12.256955 11.219071 9.957274 44 H 6.704970 7.876242 8.210045 7.452341 6.204461 45 H 5.303664 6.351511 6.569725 5.802729 4.636779 46 H 6.366123 7.340969 7.213173 6.059876 4.840192 47 H 6.751269 7.895282 8.042114 7.079206 5.778762 48 H 7.782366 8.869588 8.853205 7.735899 6.466308 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153498 5.153243 5.736241 6.288598 6.283273 33 H 3.376246 4.281212 4.708300 4.423136 3.540927 34 H 3.182159 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258836 9.530387 9.937288 9.110479 37 H 8.322759 9.153660 10.512746 11.131979 10.466598 38 H 10.034769 10.649466 12.031927 12.830857 12.333490 39 H 8.112818 8.187449 9.485115 10.598501 10.547795 40 H 5.856742 6.111286 7.459387 8.456327 8.280017 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359964 3.613397 4.718596 5.486205 5.324568 47 H 3.996695 4.612989 5.524564 5.913846 5.448513 48 H 2.664251 3.040058 3.796819 4.215802 3.950589 31 32 33 34 35 31 C 0.000000 32 H 5.739160 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416841 5.368472 5.232429 0.000000 35 H 2.801574 7.009689 4.402308 3.495440 0.000000 36 H 7.760875 9.333936 8.027158 5.261097 5.198824 37 H 9.092219 9.379498 9.047662 5.700479 6.826209 38 H 10.981841 10.316921 10.832675 7.061358 8.935762 39 H 9.387670 8.350560 9.762171 4.972653 8.039957 40 H 7.076344 7.173841 7.733740 2.705621 5.586098 41 H 3.358089 5.071126 4.978641 3.152773 4.414233 42 H 3.376667 6.974606 5.196642 6.903842 5.945103 43 H 2.129151 6.963877 3.774054 6.532880 4.527394 44 H 2.968444 5.152021 2.547911 3.531930 2.452930 45 H 4.131426 4.675697 3.710339 2.390063 3.254262 46 H 4.352829 7.437201 6.381850 2.560854 3.053911 47 H 4.501099 8.582598 6.690339 3.847683 2.510264 48 H 3.199829 7.603746 5.766106 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180138 8.846335 10.142956 7.364191 5.437903 42 H 10.992449 12.210099 13.901698 11.580887 9.477882 43 H 9.605447 11.090972 13.059166 11.496344 9.191073 44 H 5.524081 6.711323 8.681637 7.993085 5.787314 45 H 4.824059 5.490421 7.199753 6.328480 4.282876 46 H 5.802483 6.807029 8.362280 6.283860 3.965562 47 H 5.430539 6.941657 8.820997 7.491681 5.123285 48 H 6.718707 8.074668 9.859152 7.989127 5.622510 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118736 1.767684 0.000000 46 H 3.374904 6.438156 6.187995 4.650567 4.327995 47 H 4.723721 6.817602 6.074916 4.769182 4.904311 48 H 3.318261 5.105221 4.706138 4.427606 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191940300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793513218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000033 0.000004 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2320 1264. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000096 0.000003756 0.000001259 2 9 0.000002272 0.000003164 0.000001470 3 9 -0.000001346 -0.000001145 -0.000000688 4 8 -0.000000436 -0.000000920 -0.000000458 5 7 0.000003088 -0.000000890 0.000000491 6 7 0.000003146 -0.000002651 -0.000000354 7 7 0.000005583 -0.000002266 0.000000123 8 7 -0.000001131 0.000000739 -0.000000141 9 7 -0.000003067 -0.000005907 -0.000002480 10 6 0.000004344 -0.000002761 0.000000109 11 6 0.000004537 -0.000000733 0.000000941 12 6 0.000002281 0.000000576 0.000000568 13 6 -0.000000031 0.000000833 0.000000247 14 6 -0.000000656 0.000002369 0.000000478 15 6 -0.000002720 0.000002553 0.000000283 16 6 -0.000000575 0.000002245 0.000000629 17 6 -0.000000452 0.000002630 0.000000743 18 6 -0.000000982 0.000000958 0.000000172 19 6 -0.000002860 -0.000004637 -0.000002162 20 6 -0.000001445 -0.000000526 -0.000000474 21 6 -0.000001010 -0.000000505 -0.000000290 22 6 -0.000001471 -0.000001908 -0.000000871 23 6 -0.000002213 -0.000003353 -0.000001438 24 6 -0.000002689 -0.000003283 -0.000001614 25 6 -0.000002236 -0.000001937 -0.000001123 26 6 0.000000326 0.000000876 0.000000356 27 6 -0.000000639 -0.000000254 -0.000000054 28 6 -0.000000566 0.000000061 -0.000000177 29 6 0.000000396 0.000001270 0.000000503 30 6 0.000001288 0.000002390 0.000001187 31 6 0.000001333 0.000002203 0.000000891 32 1 0.000004627 -0.000004661 -0.000000528 33 1 0.000004893 0.000000871 0.000001255 34 1 -0.000000900 -0.000000880 -0.000000415 35 1 0.000000031 0.000003409 0.000001128 36 1 -0.000000216 0.000002998 0.000000899 37 1 -0.000000283 0.000000507 0.000000115 38 1 -0.000001114 -0.000001891 -0.000000828 39 1 -0.000003373 -0.000004390 -0.000002110 40 1 -0.000002599 -0.000001921 -0.000001149 41 1 -0.000001299 -0.000001284 -0.000000646 42 1 0.000000435 0.000001411 0.000000517 43 1 0.000002111 0.000003422 0.000001516 44 1 0.000002950 0.000001673 0.000001149 45 1 0.000002108 -0.000000055 0.000000391 46 1 -0.000003352 0.000001390 -0.000000240 47 1 -0.000003308 0.000003723 0.000000497 48 1 -0.000002682 0.000002730 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005907 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 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= 6.55D-11 DEPred=-1.80D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00219 0.00325 0.00363 0.00646 Eigenvalues --- 0.00873 0.01160 0.01437 0.01691 0.01798 Eigenvalues --- 0.01853 0.01885 0.01945 0.02115 0.02122 Eigenvalues --- 0.02184 0.02193 0.02227 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02308 0.02312 0.02324 0.02350 0.02507 Eigenvalues --- 0.02608 0.02719 0.02810 0.03822 0.04580 Eigenvalues --- 0.04975 0.05045 0.05432 0.05462 0.05594 Eigenvalues --- 0.05709 0.05922 0.05987 0.06521 0.06896 Eigenvalues --- 0.07674 0.08131 0.08309 0.09623 0.12869 Eigenvalues --- 0.15185 0.15580 0.15893 0.15915 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16023 Eigenvalues --- 0.16052 0.16102 0.16194 0.16768 0.17555 Eigenvalues --- 0.19077 0.19367 0.21365 0.22048 0.22249 Eigenvalues --- 0.22869 0.22911 0.23271 0.23884 0.24192 Eigenvalues --- 0.24601 0.24697 0.24929 0.24993 0.25041 Eigenvalues --- 0.25175 0.25638 0.25798 0.26219 0.27233 Eigenvalues --- 0.29557 0.30081 0.30818 0.31537 0.32565 Eigenvalues --- 0.33436 0.34187 0.34668 0.34960 0.35042 Eigenvalues --- 0.35091 0.35222 0.35349 0.35860 0.35952 Eigenvalues --- 0.35957 0.36004 0.36036 0.36069 0.36166 Eigenvalues --- 0.36436 0.36491 0.36598 0.36950 0.38524 Eigenvalues --- 0.39468 0.40738 0.41531 0.42625 0.42970 Eigenvalues --- 0.43349 0.44042 0.46138 0.46289 0.47020 Eigenvalues --- 0.47223 0.47421 0.47719 0.48204 0.48452 Eigenvalues --- 0.48857 0.49566 0.50298 0.51939 0.52727 Eigenvalues --- 0.53535 0.53896 0.54865 0.55881 0.60401 Eigenvalues --- 0.63882 0.67495 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.15568725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69793067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.773414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100673 6.703110 2 9 0 -1.707137 11.025987 3.033201 3 9 0 2.316897 9.183272 -0.078972 4 8 0 1.179263 8.317534 4.484312 5 7 0 1.080583 11.284212 4.983509 6 7 0 2.361973 11.070283 5.345125 7 7 0 2.167776 13.017900 4.215783 8 7 0 -0.478477 7.325603 6.511442 9 7 0 3.572293 4.011950 12.032594 10 6 0 2.969824 12.136992 4.863588 11 6 0 0.986163 12.441970 4.309056 12 6 0 0.046445 10.312767 5.238648 13 6 0 0.063905 9.133631 4.236209 14 6 0 -1.255968 8.316078 4.393504 15 6 0 -1.256776 7.085942 3.485355 16 6 0 -1.425140 7.892692 5.822011 17 6 0 -2.169918 7.374444 8.070353 18 6 0 -0.876123 7.028282 7.795047 19 6 0 2.818162 4.523553 11.316136 20 6 0 0.069866 6.386681 8.713199 21 6 0 -0.204467 6.282027 10.080695 22 6 0 0.690287 5.670393 10.936738 23 6 0 1.888764 5.153202 10.434668 24 6 0 2.176283 5.255956 9.071141 25 6 0 1.271780 5.867303 8.223122 26 6 0 0.189268 9.631602 2.808900 27 6 0 1.219462 9.178804 1.991248 28 6 0 1.313085 9.636219 0.689989 29 6 0 0.414735 10.538068 0.151302 30 6 0 -0.614917 11.000271 0.959067 31 6 0 -0.705587 10.541012 2.257562 32 1 0 4.028942 12.287418 4.991147 33 1 0 0.050779 12.814643 3.926050 34 1 0 1.005181 7.864190 5.326174 35 1 0 -2.084653 8.969952 4.122709 36 1 0 -2.727091 7.230713 8.979671 37 1 0 -1.118503 6.693070 10.485068 38 1 0 0.472168 5.595901 11.992041 39 1 0 3.102233 4.855747 8.684546 40 1 0 1.487727 5.941844 7.167881 41 1 0 1.940019 8.476306 2.378063 42 1 0 0.523886 10.870666 -0.869993 43 1 0 -1.342562 11.711141 0.596736 44 1 0 -0.908163 10.830493 5.204900 45 1 0 0.196291 9.918729 6.241035 46 1 0 -0.403645 6.452337 3.719970 47 1 0 -2.170096 6.510809 3.625975 48 1 0 -1.192602 7.383754 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842765 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781974 0.000000 5 N 5.380475 3.412003 5.618820 3.010003 0.000000 6 N 6.194160 4.680237 5.743142 3.117279 1.348515 7 N 7.487604 4.514551 5.759473 4.810687 2.185650 8 N 2.551247 5.224998 7.395851 2.800230 4.520602 9 N 9.329093 12.572119 13.229083 9.013391 10.429958 10 C 7.358601 5.143794 5.794797 4.235354 2.076258 11 C 6.300225 3.299497 5.625367 4.132672 1.343207 12 C 3.965957 2.906498 5.891332 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823271 15 C 3.753529 3.991393 5.465744 2.906720 5.033208 16 C 1.731890 4.204107 7.105634 2.958521 4.299319 17 C 1.712331 6.238656 9.477070 4.996611 5.948164 18 C 2.538659 6.272750 8.765816 4.104601 5.463184 19 C 8.172585 11.461543 12.321231 7.984616 9.424853 20 C 3.975886 7.546077 9.495912 4.779377 6.238426 21 C 4.689342 8.627302 10.862474 6.113714 7.256344 22 C 6.060636 9.843573 11.676132 6.991441 8.191962 23 C 6.749772 10.109491 11.267714 6.776660 8.243638 24 C 6.283677 9.210370 9.958321 5.604133 7.365404 25 C 4.971443 7.900712 9.000705 4.471118 6.314631 26 C 5.202107 2.364523 3.614915 2.348164 2.873062 27 C 6.351924 3.614241 2.343116 2.637948 3.661373 28 C 7.501924 4.067412 1.343168 4.019170 4.604808 29 C 7.737246 3.611890 2.346640 4.928514 4.934603 30 C 6.828653 2.344278 3.602020 4.779490 4.376240 31 C 5.526346 1.356436 4.054412 3.668096 3.342684 32 H 8.275970 6.190910 6.186511 4.912996 3.114369 33 H 6.216909 2.662093 5.861940 4.670024 2.126249 34 H 4.149047 4.755140 5.716308 0.971883 3.437973 35 H 2.842793 2.357292 6.088782 3.348067 4.014411 36 H 2.443359 7.127757 10.550513 6.053845 6.848252 37 H 4.411789 8.640080 11.384289 6.627797 7.495447 38 H 6.754909 10.700281 12.727200 8.017061 9.046910 39 H 7.106427 9.650886 9.805278 5.772672 7.688297 40 H 4.913502 7.290491 7.981934 3.597304 5.786031 41 H 6.502934 4.497981 2.584349 2.245049 3.925725 42 H 8.761194 4.498501 2.586097 5.967963 5.894439 43 H 7.263182 2.557091 4.498704 5.743642 5.029679 44 H 3.697328 2.322251 6.405751 3.345379 2.051825 45 H 3.621546 3.890919 6.706739 2.572185 2.056183 46 H 4.225610 4.805103 5.412145 2.562962 5.210229 47 H 3.539984 4.577394 6.403265 3.901180 5.932554 48 H 4.648198 3.725868 4.679935 3.267339 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842632 6.683933 0.000000 9 N 9.798325 12.007595 7.607375 0.000000 10 C 1.318799 1.356072 6.144565 10.852370 0.000000 11 C 2.201777 1.317803 5.759591 11.722045 2.082169 12 C 2.438614 3.586648 3.289179 9.914111 3.466210 13 C 3.203347 4.417492 2.956321 9.966144 4.225890 14 C 4.645506 5.818998 2.463980 10.009662 5.716440 15 C 5.694652 6.888339 3.133750 10.287110 6.728803 16 C 4.966561 6.461948 1.301183 8.865994 6.184526 17 C 6.451676 8.094559 2.300774 7.744593 7.705982 18 C 5.729324 7.612619 1.376286 6.844230 7.034464 19 C 8.872471 11.090173 6.465631 1.159209 9.981124 20 C 6.207560 8.282575 2.455603 5.378172 7.503023 21 C 7.206916 9.241035 3.728767 4.819448 8.460198 22 C 7.951068 10.066781 4.867132 3.501042 9.159495 23 C 7.819156 10.030246 5.070981 2.586522 8.998830 24 C 6.908261 9.155455 4.228859 3.502371 8.104436 25 C 6.045030 8.245764 2.849541 4.821491 7.312922 26 C 3.636330 4.166633 4.412747 11.318211 4.269686 27 C 4.016406 4.537236 5.171993 11.535200 4.479395 28 C 4.982671 4.959586 6.514443 12.860448 5.139804 29 C 5.572323 5.073729 7.181165 13.918530 5.593807 30 C 5.301348 4.735020 6.659631 13.747450 5.421051 31 C 4.384415 4.269171 5.337221 12.509203 4.779871 32 H 2.094159 2.144465 6.873698 10.875379 1.077325 33 H 3.224622 2.146377 6.090478 12.474154 3.139906 34 H 3.481419 5.398641 1.973873 8.148981 4.725532 35 H 5.067364 5.871771 3.315076 10.915544 6.010556 36 H 7.338310 8.952424 3.340273 7.704740 8.571381 37 H 7.595573 9.492473 4.074241 5.620215 8.829029 38 H 8.815992 10.882617 5.825166 3.481569 9.991947 39 H 7.093671 9.352208 4.862515 3.484591 8.223976 40 H 5.512498 7.697267 2.492320 5.633413 6.773939 41 H 3.963612 4.904607 4.925248 10.761263 4.543012 42 H 6.484297 5.760043 8.249715 14.926873 6.360828 43 H 6.056524 5.208415 7.413727 14.635990 6.081451 44 H 3.281913 3.901859 3.765095 10.638817 4.106363 45 H 2.611304 4.194432 2.693091 8.934741 3.809270 46 H 5.622739 7.068568 2.925835 9.532224 6.708462 47 H 6.654618 7.842655 3.442584 10.482871 7.720389 48 H 5.887552 6.796171 4.133668 11.228740 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696516 2.529292 1.560513 0.000000 15 C 5.864835 3.896771 2.549708 1.529042 0.000000 16 C 5.366502 2.891822 2.504387 1.499503 2.477731 17 C 7.056062 4.643766 4.773402 3.903998 4.683937 18 C 6.702854 4.263115 4.240457 3.656938 4.326854 19 C 10.731109 8.839302 8.886175 8.882827 9.191957 20 C 7.543381 5.242824 5.252543 4.913266 5.438685 21 C 8.524923 6.305176 6.508586 6.130838 6.726972 22 C 9.479872 7.377967 7.568584 7.321303 7.830577 23 C 9.563678 7.550753 7.589125 7.509247 7.869107 24 C 8.702450 6.692948 6.547906 6.559344 6.807036 25 C 7.656875 5.492785 5.293708 5.201153 5.506824 26 C 3.283851 2.527462 1.516873 2.516005 3.004833 27 C 4.009353 3.634205 2.525313 3.555684 3.569900 28 C 4.590944 4.769947 3.793247 4.696683 4.574076 29 C 4.608501 5.105633 4.333819 5.071958 5.082030 30 C 3.983012 4.384619 3.832076 4.405814 4.702775 31 C 3.268682 3.082940 2.547132 3.132969 3.707936 32 H 3.122121 4.452053 5.122286 6.637694 7.567138 33 H 1.077275 2.825299 3.694079 4.707779 5.892531 34 H 4.689452 2.631039 1.919767 2.487342 3.018399 35 H 4.638916 2.755005 2.157771 1.089769 2.154320 36 H 7.922127 5.584516 5.823332 4.937120 5.689490 37 H 8.696126 6.479524 6.811951 6.305570 7.012093 38 H 10.303451 8.248538 8.534351 8.253702 8.807564 39 H 9.009630 7.140806 6.878912 7.027152 7.141871 40 H 7.118714 4.990411 4.561741 4.567497 4.733103 41 H 4.512767 3.891165 2.721138 3.781800 3.657692 42 H 5.431872 6.152617 5.413148 6.115406 6.038539 43 H 4.442790 5.043029 4.676267 5.094055 5.453801 44 H 2.643457 1.086488 2.182343 2.664885 4.135218 45 H 3.274627 1.087427 2.157135 2.844454 4.210684 46 H 6.176916 4.172755 2.770279 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804643 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520821 4.937513 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829363 7.190211 6.534547 10.544228 7.368999 28 C 6.072513 8.468572 7.878821 11.887793 8.745113 29 C 6.522276 8.910685 8.509509 12.907531 9.521503 30 C 5.827670 8.132345 7.910471 12.688688 9.048796 31 C 4.498516 6.779377 6.559885 11.431726 7.715895 32 H 7.053435 8.487914 7.718809 10.087074 8.021636 33 H 5.477098 7.190445 7.022126 11.446132 8.014727 34 H 2.480549 4.225118 3.214557 7.094110 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157454 5.875087 4.619354 2.667642 3.397032 40 H 3.755259 4.030530 2.676093 4.581443 2.143879 41 H 4.850328 7.106888 6.274643 9.812468 6.928056 42 H 7.579574 9.970453 9.581589 13.930229 10.590081 43 H 6.472316 8.680231 8.600140 13.560183 9.809271 44 H 3.046107 4.663381 4.600728 9.539926 5.745622 45 H 2.628582 3.926670 3.452493 7.857403 4.313113 46 H 2.745296 4.784959 4.142608 8.473605 5.016060 47 H 2.699469 4.527511 4.395828 9.379258 5.559918 48 H 3.427649 5.714215 5.375815 10.151191 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055604 9.005370 7.893680 6.682484 27 C 8.709653 9.623449 9.377887 8.150407 7.057268 28 C 10.086572 11.005068 10.741863 9.496080 8.423452 29 C 10.820820 11.836208 11.701160 10.515097 9.365087 30 C 10.277860 11.387058 11.412434 10.324423 9.092497 31 C 8.921406 10.049850 10.130360 9.091856 7.832078 32 H 8.938119 9.501668 9.225471 8.337875 7.698408 33 H 8.978857 10.029907 10.219489 9.387411 8.259613 34 H 5.154800 6.032440 5.850374 4.711596 3.528589 35 H 6.801297 8.063397 8.378331 7.512411 6.140477 36 H 2.911339 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291214 9.093179 8.715189 7.431270 6.435694 42 H 11.895532 12.902303 12.741571 11.536097 10.405659 43 H 10.987085 12.146553 12.256954 11.219056 9.957259 44 H 6.705007 7.876271 8.210049 7.452322 6.204440 45 H 5.303697 6.351537 6.569724 5.802700 4.636745 46 H 6.366121 7.340971 7.213186 6.059899 4.840216 47 H 6.751256 7.895274 8.042123 7.079230 5.778787 48 H 7.782365 8.869590 8.853215 7.735916 6.466324 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153509 5.153256 5.736261 6.288625 6.283299 33 H 3.376233 4.281191 4.708279 4.423118 3.540916 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708245 3.937502 4.875664 4.947524 4.036205 36 H 7.235181 8.258838 9.530389 9.937291 9.110485 37 H 8.322788 9.153685 10.512770 11.132005 10.466628 38 H 10.034790 10.649484 12.031945 12.830877 12.333511 39 H 8.112791 8.187423 9.485089 10.598475 10.547768 40 H 5.856709 6.111253 7.459357 8.456298 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193140 5.171524 5.232057 4.259333 45 H 3.444132 4.433402 5.669317 6.125042 5.452245 46 H 3.359959 3.613389 4.718586 5.486195 5.324559 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040057 3.796815 4.215795 3.950582 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416840 5.368456 5.232420 0.000000 35 H 2.801576 7.009693 4.402317 3.495441 0.000000 36 H 7.760883 9.333947 8.027199 5.261101 5.198823 37 H 9.092250 9.379557 9.047740 5.700504 6.826218 38 H 10.981863 10.316955 10.832729 7.061375 8.935767 39 H 9.387643 8.350432 9.762104 4.972627 8.039951 40 H 7.076313 7.173720 7.733671 2.705578 5.586091 41 H 3.358089 5.071132 4.978621 3.152772 4.414234 42 H 3.376666 6.974636 5.196624 6.903842 5.945104 43 H 2.129151 6.963906 3.774049 6.532880 4.527395 44 H 2.968440 5.152021 2.547916 3.531933 2.452933 45 H 4.131425 4.675694 3.710343 2.390064 3.254256 46 H 4.352823 7.437196 6.381842 2.560861 3.053911 47 H 4.501097 8.582597 6.690340 3.847688 2.510264 48 H 3.199824 7.603752 5.766098 3.659111 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450506 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180138 8.846357 10.142973 7.364165 5.437870 42 H 10.992452 12.210126 13.901717 11.580861 9.477853 43 H 9.605455 11.091004 13.059188 11.496317 9.191044 44 H 5.524112 6.711386 8.681680 7.993047 5.787269 45 H 4.824078 5.490481 7.199794 6.328431 4.282811 46 H 5.802476 6.807020 8.362278 6.283891 3.965600 47 H 5.430522 6.941630 8.820980 7.491717 5.123329 48 H 6.718698 8.074661 9.859150 7.989150 5.622535 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652457 6.241530 4.711626 0.000000 45 H 4.477022 7.181937 6.118735 1.767684 0.000000 46 H 3.374897 6.438145 6.187987 4.650571 4.327998 47 H 4.723718 6.817597 6.074912 4.769188 4.904309 48 H 3.318262 5.105214 4.706130 4.427606 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189075366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2790648362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000020 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2742 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3013 1521. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000057 0.000003997 0.000001248 2 9 0.000002205 0.000003300 0.000001478 3 9 -0.000001484 -0.000001071 -0.000000602 4 8 -0.000000665 -0.000000817 -0.000000315 5 7 0.000003328 -0.000000679 0.000000470 6 7 0.000003369 -0.000002547 0.000000131 7 7 0.000004812 -0.000001748 0.000000958 8 7 -0.000001065 0.000000849 0.000000082 9 7 -0.000003111 -0.000005889 -0.000002499 10 6 0.000004457 -0.000003596 -0.000000602 11 6 0.000004686 -0.000000689 0.000000224 12 6 0.000002191 0.000000375 0.000000631 13 6 0.000000292 0.000000641 0.000000327 14 6 -0.000000601 0.000002387 0.000000641 15 6 -0.000002680 0.000002548 0.000000255 16 6 -0.000000879 0.000002050 0.000000494 17 6 -0.000000392 0.000002440 0.000000693 18 6 -0.000000964 0.000000932 0.000000168 19 6 -0.000002722 -0.000004719 -0.000002059 20 6 -0.000001457 -0.000000475 -0.000000442 21 6 -0.000000963 -0.000000519 -0.000000356 22 6 -0.000001485 -0.000001828 -0.000000912 23 6 -0.000002287 -0.000003303 -0.000001507 24 6 -0.000002794 -0.000003291 -0.000001702 25 6 -0.000002203 -0.000001990 -0.000001052 26 6 0.000000418 0.000000845 0.000000318 27 6 -0.000000551 -0.000000269 -0.000000174 28 6 -0.000000477 -0.000000023 -0.000000205 29 6 0.000000474 0.000001273 0.000000499 30 6 0.000001308 0.000002421 0.000001052 31 6 0.000001201 0.000002184 0.000000875 32 1 0.000004689 -0.000004616 -0.000000494 33 1 0.000004982 0.000000782 0.000001287 34 1 -0.000000934 -0.000000790 -0.000000522 35 1 0.000000024 0.000003450 0.000001092 36 1 -0.000000218 0.000002975 0.000000932 37 1 -0.000000288 0.000000579 0.000000121 38 1 -0.000001084 -0.000001873 -0.000000806 39 1 -0.000003390 -0.000004415 -0.000002088 40 1 -0.000002623 -0.000001946 -0.000001149 41 1 -0.000001356 -0.000001219 -0.000000656 42 1 0.000000438 0.000001410 0.000000531 43 1 0.000002099 0.000003429 0.000001524 44 1 0.000002866 0.000001642 0.000001123 45 1 0.000002128 -0.000000050 0.000000428 46 1 -0.000003358 0.000001411 -0.000000240 47 1 -0.000003320 0.000003717 0.000000505 48 1 -0.000002674 0.000002726 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000058 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= -9.09D-12 DEPred=-1.77D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00222 0.00287 0.00356 0.00659 Eigenvalues --- 0.00867 0.01160 0.01434 0.01692 0.01794 Eigenvalues --- 0.01855 0.01884 0.01945 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02242 Eigenvalues --- 0.02252 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02310 0.02311 0.02325 0.02350 0.02524 Eigenvalues --- 0.02656 0.02708 0.02791 0.03827 0.04580 Eigenvalues --- 0.04946 0.05031 0.05412 0.05465 0.05595 Eigenvalues --- 0.05708 0.05963 0.06054 0.06522 0.06873 Eigenvalues --- 0.07685 0.08034 0.08304 0.09629 0.12871 Eigenvalues --- 0.15133 0.15576 0.15890 0.15911 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16022 Eigenvalues --- 0.16047 0.16094 0.16191 0.16797 0.17553 Eigenvalues --- 0.19118 0.19384 0.21306 0.22049 0.22289 Eigenvalues --- 0.22888 0.22901 0.23244 0.23886 0.24203 Eigenvalues --- 0.24603 0.24650 0.24901 0.24996 0.25051 Eigenvalues --- 0.25199 0.25647 0.25794 0.26096 0.27255 Eigenvalues --- 0.29568 0.30030 0.30828 0.31529 0.32560 Eigenvalues --- 0.33463 0.34230 0.34661 0.34961 0.35041 Eigenvalues --- 0.35090 0.35206 0.35349 0.35859 0.35951 Eigenvalues --- 0.35954 0.36003 0.36036 0.36068 0.36170 Eigenvalues --- 0.36446 0.36491 0.36610 0.36973 0.38557 Eigenvalues --- 0.39478 0.40697 0.41537 0.42623 0.42969 Eigenvalues --- 0.43326 0.44008 0.46138 0.46266 0.46990 Eigenvalues --- 0.47151 0.47383 0.47703 0.48193 0.48379 Eigenvalues --- 0.48857 0.49577 0.50278 0.51926 0.52829 Eigenvalues --- 0.53561 0.53935 0.54827 0.55906 0.60407 Eigenvalues --- 0.63874 0.67505 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.49909516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96481186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 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-0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.293330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100699 6.703117 2 9 0 -1.707143 11.025973 3.033193 3 9 0 2.316920 9.183287 -0.078961 4 8 0 1.179271 8.317541 4.484319 5 7 0 1.080563 11.284224 4.983510 6 7 0 2.361956 11.070309 5.345125 7 7 0 2.167734 13.017927 4.215790 8 7 0 -0.478475 7.325593 6.511438 9 7 0 3.572278 4.011911 12.032584 10 6 0 2.969794 12.137025 4.863586 11 6 0 0.986129 12.441981 4.309058 12 6 0 0.046436 10.312767 5.238649 13 6 0 0.063909 9.133631 4.236210 14 6 0 -1.255961 8.316070 4.393500 15 6 0 -1.256755 7.085930 3.485357 16 6 0 -1.425135 7.892690 5.822009 17 6 0 -2.169906 7.374469 8.070360 18 6 0 -0.876117 7.028288 7.795047 19 6 0 2.818151 4.523522 11.316127 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204435 6.282083 10.080704 22 6 0 0.690315 5.670439 10.936745 23 6 0 1.888758 5.153182 10.434661 24 6 0 2.176247 5.255878 9.071124 25 6 0 1.271749 5.867235 8.223108 26 6 0 0.189274 9.631602 2.808901 27 6 0 1.219476 9.178812 1.991254 28 6 0 1.313101 9.636227 0.689995 29 6 0 0.414747 10.538069 0.151305 30 6 0 -0.614913 11.000265 0.959064 31 6 0 -0.705585 10.541005 2.257559 32 1 0 4.028910 12.287463 4.991145 33 1 0 0.050740 12.814644 3.926054 34 1 0 1.005185 7.864192 5.326178 35 1 0 -2.084648 8.969937 4.122699 36 1 0 -2.727075 7.230747 8.979682 37 1 0 -1.118443 6.693181 10.485085 38 1 0 0.472220 5.595993 11.992056 39 1 0 3.102170 4.855618 8.684520 40 1 0 1.487672 5.941733 7.167859 41 1 0 1.940036 8.476319 2.378073 42 1 0 0.523901 10.870668 -0.869990 43 1 0 -1.342560 11.711130 0.596729 44 1 0 -0.908178 10.830483 5.204900 45 1 0 0.196286 9.918731 6.241036 46 1 0 -0.403622 6.452330 3.719981 47 1 0 -2.170073 6.510793 3.625972 48 1 0 -1.192573 7.383738 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215775 4.781975 0.000000 5 N 5.380443 3.411998 5.618818 3.010006 0.000000 6 N 6.194134 4.680231 5.743134 3.117284 1.348515 7 N 7.487566 4.514541 5.759479 4.810696 2.185649 8 N 2.551247 5.225001 7.395851 2.800231 4.520611 9 N 9.329092 12.572128 13.229080 9.013392 10.429987 10 C 7.358572 5.143784 5.794789 4.235360 2.076258 11 C 6.300186 3.299488 5.625371 4.132677 1.343207 12 C 3.965927 2.906500 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404134 2.493410 14 C 2.844065 3.065547 5.789685 2.436925 3.823270 15 C 3.753547 3.991396 5.465749 2.906719 5.033208 16 C 1.731890 4.204104 7.105636 2.958520 4.299315 17 C 1.712331 6.238644 9.477070 4.996605 5.948141 18 C 2.538659 6.272747 8.765815 4.104597 5.463180 19 C 8.172583 11.461551 12.321228 7.984616 9.424878 20 C 3.975885 7.546077 9.495910 4.779374 6.238431 21 C 4.689342 8.627285 10.862459 6.113694 7.256309 22 C 6.060636 9.843560 11.676117 6.991425 8.191940 23 C 6.749770 10.109496 11.267711 6.776659 8.243659 24 C 6.283674 9.210392 9.958332 5.604152 7.365464 25 C 4.971440 7.900733 9.000718 4.471140 6.314690 26 C 5.202098 2.364524 3.614915 2.348165 2.873061 27 C 6.351920 3.614241 2.343116 2.637949 3.661373 28 C 7.501922 4.067412 1.343168 4.019171 4.604806 29 C 7.737241 3.611890 2.346640 4.928514 4.934599 30 C 6.828644 2.344278 3.602020 4.779490 4.376235 31 C 5.526335 1.356437 4.054412 3.668097 3.342680 32 H 8.275942 6.190899 6.186501 4.913002 3.114369 33 H 6.216865 2.662085 5.861951 4.670029 2.126249 34 H 4.149041 4.755141 5.716308 0.971883 3.437982 35 H 2.842793 2.357291 6.088781 3.348067 4.014409 36 H 2.443360 7.127744 10.550512 6.053837 6.848224 37 H 4.411790 8.640044 11.384262 6.627762 7.495375 38 H 6.754910 10.700259 12.727178 8.017036 9.046866 39 H 7.106424 9.650921 9.805301 5.772707 7.688390 40 H 4.913497 7.290528 7.981962 3.597355 5.786132 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894435 43 H 7.263171 2.557091 4.498704 5.743643 5.029674 44 H 3.697287 2.322256 6.405755 3.345378 2.051825 45 H 3.621518 3.890923 6.706737 2.572182 2.056183 46 H 4.225625 4.805107 5.412156 2.562962 5.210231 47 H 3.540014 4.577395 6.403269 3.901180 5.932553 48 H 4.648215 3.725873 4.679937 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842647 6.683943 0.000000 9 N 9.798365 12.007637 7.607374 0.000000 10 C 1.318799 1.356072 6.144579 10.852419 0.000000 11 C 2.201777 1.317803 5.759598 11.722077 2.082169 12 C 2.438614 3.586647 3.289184 9.914126 3.466210 13 C 3.203347 4.417494 2.956323 9.966148 4.225890 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888341 3.133740 10.287091 6.728803 16 C 4.966562 6.461943 1.301183 8.865992 6.184526 17 C 6.451659 8.094532 2.300774 7.744591 7.705962 18 C 5.729326 7.612615 1.376286 6.844228 7.034465 19 C 8.872507 11.090210 6.465630 1.159209 9.981167 20 C 6.207574 8.282583 2.455603 5.378171 7.503037 21 C 7.206884 9.240996 3.728762 4.819448 8.460166 22 C 7.951049 10.066757 4.867128 3.501042 9.159477 23 C 7.819187 10.030275 5.070980 2.586522 8.998866 24 C 6.908340 9.155531 4.228860 3.502371 8.104522 25 C 6.045106 8.245835 2.849544 4.821491 7.313003 26 C 3.636325 4.166634 4.412749 11.318214 4.269680 27 C 4.016401 4.537241 5.171994 11.535200 4.479390 28 C 4.982663 4.959589 6.514444 12.860448 5.139794 29 C 5.572313 5.073726 7.181166 13.918532 5.593793 30 C 5.301339 4.735013 6.659632 13.747454 5.421037 31 C 4.384408 4.269165 5.337222 12.509208 4.779861 32 H 2.094159 2.144465 6.873716 10.875437 1.077325 33 H 3.224622 2.146377 6.090481 12.474180 3.139906 34 H 3.481432 5.398655 1.973874 8.148983 4.725546 35 H 5.067364 5.871767 3.315077 10.915544 6.010553 36 H 7.338288 8.952390 3.340273 7.704737 8.571355 37 H 7.595500 9.492389 4.074233 5.620216 8.828951 38 H 8.815948 10.882564 5.825162 3.481569 9.991900 39 H 7.093790 9.352327 4.862518 3.484591 8.224108 40 H 5.512624 7.697384 2.492326 5.633413 6.774069 41 H 3.963610 4.904616 4.925249 10.761261 4.543011 42 H 6.484286 5.760040 8.249715 14.926874 6.360813 43 H 6.056514 5.208405 7.413728 14.635996 6.081435 44 H 3.281914 3.901857 3.765095 10.638828 4.106363 45 H 2.611305 4.194431 2.693099 8.934757 3.809271 46 H 5.622743 7.068576 2.925820 9.532197 6.708466 47 H 6.654620 7.842656 3.442575 10.482849 7.720389 48 H 5.887550 6.796173 4.133659 11.228718 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504385 1.499503 2.477732 17 C 7.056034 4.643744 4.773393 3.903998 4.683946 18 C 6.702847 4.263107 4.240453 3.656937 4.326851 19 C 10.731137 8.839315 8.886178 8.882824 9.191939 20 C 7.543385 5.242824 5.252542 4.913264 5.438676 21 C 8.524886 6.305145 6.508567 6.130832 6.726972 22 C 9.479848 7.377946 7.568569 7.321298 7.830573 23 C 9.563699 7.550762 7.589127 7.509244 7.869091 24 C 8.702513 6.692987 6.547925 6.559343 6.807010 25 C 7.656934 5.492826 5.293729 5.201154 5.506798 26 C 3.283851 2.527462 1.516873 2.516005 3.004836 27 C 4.009356 3.634205 2.525313 3.555685 3.569904 28 C 4.590946 4.769947 3.793247 4.696684 4.574081 29 C 4.608500 5.105633 4.333819 5.071959 5.082035 30 C 3.983007 4.384619 3.832077 4.405814 4.702780 31 C 3.268677 3.082941 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122286 6.637695 7.567139 33 H 1.077275 2.825298 3.694080 4.707774 5.892531 34 H 4.689461 2.631042 1.919767 2.487340 3.018391 35 H 4.638910 2.755006 2.157771 1.089769 2.154320 36 H 7.922094 5.584491 5.823322 4.937121 5.689501 37 H 8.696047 6.479463 6.811916 6.305560 7.012103 38 H 10.303403 8.248500 8.534328 8.253695 8.807565 39 H 9.009728 7.140869 6.878946 7.027153 7.141836 40 H 7.118814 4.990486 4.561785 4.567500 4.733063 41 H 4.512773 3.891164 2.721137 3.781801 3.657694 42 H 5.431871 6.152617 5.413148 6.115408 6.038545 43 H 4.442783 5.043030 4.676267 5.094055 5.453806 44 H 2.643456 1.086488 2.182342 2.664882 4.135216 45 H 3.274627 1.087427 2.157135 2.844456 4.210683 46 H 6.176919 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687072 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016267 2.496439 3.708750 1.398662 22 C 5.964398 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195843 4.257712 1.427314 2.791650 24 C 5.520822 4.937509 3.753230 2.447126 2.417365 25 C 4.140160 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534545 10.544227 7.368998 28 C 6.072514 8.468569 7.878819 11.887792 8.745111 29 C 6.522276 8.910681 8.509506 12.907532 9.521502 30 C 5.827669 8.132339 7.910468 12.688691 9.048795 31 C 4.498514 6.779369 6.559881 11.431730 7.715894 32 H 7.053437 8.487897 7.718814 10.087126 8.021655 33 H 5.477087 7.190413 7.022114 11.446153 8.014727 34 H 2.480548 4.225111 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598300 2.933659 37 H 4.824641 2.720409 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157456 5.875082 4.619354 2.667641 3.397032 40 H 3.755261 4.030523 2.676091 4.581443 2.143879 41 H 4.850329 7.106886 6.274641 9.812466 6.928054 42 H 7.579574 9.970449 9.581587 13.930229 10.590080 43 H 6.472314 8.680224 8.600137 13.560188 9.809271 44 H 3.046095 4.663351 4.600715 9.539935 5.745617 45 H 2.628580 3.926647 3.452486 7.857417 4.313115 46 H 2.745295 4.784965 4.142601 8.473579 5.016046 47 H 2.699472 4.527529 4.395829 9.379238 5.559911 48 H 3.427650 5.714224 5.375812 10.151171 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015823 9.055589 9.005372 7.893697 6.682503 27 C 8.709636 9.623434 9.377887 8.150422 7.057285 28 C 10.086556 11.005054 10.741862 9.496093 8.423467 29 C 10.820803 11.836193 11.701160 10.515113 9.365102 30 C 10.277843 11.387044 11.412436 10.324440 9.092515 31 C 8.921388 10.049836 10.130363 9.091875 7.832097 32 H 8.938088 9.501651 9.225513 8.337972 7.698496 33 H 8.978819 10.029880 10.219505 9.387463 8.259662 34 H 5.154782 6.032426 5.850374 4.711614 3.528611 35 H 6.801293 8.063394 8.378331 7.512414 6.140481 36 H 2.911344 4.235942 5.266797 5.286874 4.292104 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291197 9.093164 8.715187 7.431283 6.435709 42 H 11.895516 12.902289 12.741571 11.536111 10.405674 43 H 10.987068 12.146540 12.256957 11.219075 9.957277 44 H 6.704973 7.876247 8.210054 7.452354 6.204473 45 H 5.303663 6.351514 6.569735 5.802744 4.636793 46 H 6.366118 7.340962 7.213163 6.059863 4.840181 47 H 6.751268 7.895278 8.042106 7.079194 5.778751 48 H 7.782364 8.869583 8.853197 7.735890 6.466300 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153503 5.153249 5.736250 6.288609 6.283283 33 H 3.376237 4.281199 4.708287 4.423124 3.540917 34 H 3.182159 3.591081 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235173 8.258834 9.530386 9.937287 9.110478 37 H 8.322755 9.153655 10.512741 11.131975 10.466595 38 H 10.034767 10.649461 12.031923 12.830854 12.333489 39 H 8.112823 8.187451 9.485116 10.598503 10.547799 40 H 5.856747 6.111288 7.459388 8.456329 8.280021 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259338 45 H 3.444131 4.433400 5.669315 6.125041 5.452246 46 H 3.359965 3.613398 4.718596 5.486204 5.324567 47 H 3.996695 4.612989 5.524563 5.913844 5.448512 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739168 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416841 5.368471 5.232426 0.000000 35 H 2.801574 7.009691 4.402309 3.495440 0.000000 36 H 7.760874 9.333924 8.027161 5.261094 5.198825 37 H 9.092216 9.379479 9.047662 5.700473 6.826209 38 H 10.981840 10.316907 10.832680 7.061354 8.935763 39 H 9.387676 8.350580 9.762188 4.972658 8.039957 40 H 7.076350 7.173860 7.733755 2.705630 5.586097 41 H 3.358089 5.071130 4.978629 3.152771 4.414233 42 H 3.376667 6.974618 5.196630 6.903841 5.945103 43 H 2.129151 6.963888 3.774047 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531932 2.452931 45 H 4.131426 4.675695 3.710341 2.390066 3.254262 46 H 4.352829 7.437202 6.381845 2.560851 3.053911 47 H 4.501099 8.582599 6.690336 3.847682 2.510264 48 H 3.199829 7.603749 5.766100 3.659101 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301465 4.942899 4.290058 0.000000 40 H 4.765328 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846328 10.142950 7.364191 5.437905 42 H 10.992448 12.210096 13.901694 11.580888 9.477883 43 H 9.605447 11.090971 13.059166 11.496349 9.191077 44 H 5.524080 6.711321 8.681640 7.993101 5.787329 45 H 4.824052 5.490414 7.199753 6.328499 4.282895 46 H 5.802484 6.807027 8.362275 6.283845 3.965547 47 H 5.430543 6.941659 8.820994 7.491666 5.123269 48 H 6.718709 8.074667 9.859148 7.989115 5.622499 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241535 4.711631 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374904 6.438155 6.187995 4.650568 4.327995 47 H 4.723721 6.817601 6.074915 4.769184 4.904310 48 H 3.318260 5.105220 4.706137 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191695502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793268405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000015 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2361. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3132 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2552 453. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000109 0.000003710 0.000001235 2 9 0.000002255 0.000003204 0.000001510 3 9 -0.000001354 -0.000001135 -0.000000683 4 8 -0.000000474 -0.000000888 -0.000000443 5 7 0.000003227 -0.000000967 0.000000566 6 7 0.000003171 -0.000002757 -0.000000684 7 7 0.000005745 -0.000002387 -0.000000185 8 7 -0.000001172 0.000000735 -0.000000113 9 7 -0.000003121 -0.000005853 -0.000002533 10 6 0.000004226 -0.000002626 0.000000519 11 6 0.000004498 -0.000000581 0.000001156 12 6 0.000002251 0.000000508 0.000000535 13 6 0.000000074 0.000000745 0.000000245 14 6 -0.000000662 0.000002373 0.000000532 15 6 -0.000002694 0.000002591 0.000000309 16 6 -0.000000507 0.000002201 0.000000687 17 6 -0.000000483 0.000002639 0.000000740 18 6 -0.000000965 0.000000956 0.000000084 19 6 -0.000002764 -0.000004722 -0.000002060 20 6 -0.000001412 -0.000000540 -0.000000460 21 6 -0.000001023 -0.000000522 -0.000000309 22 6 -0.000001441 -0.000001914 -0.000000894 23 6 -0.000002247 -0.000003325 -0.000001480 24 6 -0.000002691 -0.000003292 -0.000001578 25 6 -0.000002259 -0.000001907 -0.000001133 26 6 0.000000320 0.000000874 0.000000392 27 6 -0.000000556 -0.000000267 -0.000000161 28 6 -0.000000615 0.000000059 -0.000000098 29 6 0.000000441 0.000001267 0.000000476 30 6 0.000001338 0.000002386 0.000001091 31 6 0.000001260 0.000002224 0.000000923 32 1 0.000004605 -0.000004646 -0.000000560 33 1 0.000004823 0.000000866 0.000001238 34 1 -0.000000922 -0.000000861 -0.000000411 35 1 0.000000014 0.000003447 0.000001106 36 1 -0.000000218 0.000003032 0.000000911 37 1 -0.000000293 0.000000512 0.000000118 38 1 -0.000001109 -0.000001894 -0.000000819 39 1 -0.000003375 -0.000004382 -0.000002105 40 1 -0.000002602 -0.000001914 -0.000001141 41 1 -0.000001311 -0.000001273 -0.000000666 42 1 0.000000424 0.000001408 0.000000540 43 1 0.000002111 0.000003422 0.000001523 44 1 0.000002843 0.000001694 0.000001119 45 1 0.000002125 -0.000000041 0.000000390 46 1 -0.000003357 0.000001392 -0.000000235 47 1 -0.000003324 0.000003706 0.000000496 48 1 -0.000002692 0.000002744 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000067 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= -1.73D-11 DEPred=-2.29D-11 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00220 0.00321 0.00360 0.00647 Eigenvalues --- 0.00870 0.01161 0.01438 0.01692 0.01799 Eigenvalues --- 0.01853 0.01888 0.01943 0.02114 0.02122 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02243 Eigenvalues --- 0.02253 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02359 0.02517 Eigenvalues --- 0.02653 0.02781 0.02954 0.03833 0.04582 Eigenvalues --- 0.04992 0.05083 0.05445 0.05462 0.05596 Eigenvalues --- 0.05709 0.05928 0.05998 0.06519 0.06915 Eigenvalues --- 0.07706 0.08129 0.08311 0.09627 0.12873 Eigenvalues --- 0.15211 0.15579 0.15895 0.15917 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16024 Eigenvalues --- 0.16052 0.16102 0.16197 0.16806 0.17556 Eigenvalues --- 0.19087 0.19373 0.21395 0.22049 0.22253 Eigenvalues --- 0.22867 0.22923 0.23285 0.23883 0.24199 Eigenvalues --- 0.24602 0.24721 0.24962 0.24995 0.25070 Eigenvalues --- 0.25195 0.25654 0.25797 0.26272 0.27254 Eigenvalues --- 0.29558 0.30107 0.30828 0.31569 0.32589 Eigenvalues --- 0.33432 0.34189 0.34678 0.34961 0.35041 Eigenvalues --- 0.35092 0.35232 0.35349 0.35861 0.35952 Eigenvalues --- 0.35958 0.36005 0.36036 0.36072 0.36170 Eigenvalues --- 0.36444 0.36491 0.36602 0.36965 0.38505 Eigenvalues --- 0.39487 0.40719 0.41555 0.42639 0.42972 Eigenvalues --- 0.43350 0.44052 0.46139 0.46276 0.47016 Eigenvalues --- 0.47235 0.47419 0.47730 0.48211 0.48487 Eigenvalues --- 0.48860 0.49546 0.50316 0.51950 0.52723 Eigenvalues --- 0.53556 0.53908 0.54906 0.55890 0.60422 Eigenvalues --- 0.63891 0.67518 1.28863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.04920644D-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: 0.48558 0.51442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 A1 1.56183 0.00000 -0.00000 0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 -0.00000 0.00000 -0.00000 1.86651 A24 1.90107 0.00000 0.00000 -0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 -0.00000 0.00000 -0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 -0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 0.00000 2.09249 A62 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 -0.00000 0.00000 -0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 -0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10370 0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 0.00000 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0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 -0.00000 0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.172809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100689 6.703115 2 9 0 -1.707139 11.025981 3.033198 3 9 0 2.316907 9.183279 -0.078967 4 8 0 1.179268 8.317537 4.484315 5 7 0 1.080574 11.284218 4.983509 6 7 0 2.361966 11.070295 5.345123 7 7 0 2.167754 13.017914 4.215786 8 7 0 -0.478477 7.325597 6.511440 9 7 0 3.572286 4.011931 12.032589 10 6 0 2.969809 12.137009 4.863585 11 6 0 0.986145 12.441976 4.309058 12 6 0 0.046442 10.312766 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256765 7.085935 3.485356 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169912 7.374459 8.070357 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818156 4.523538 11.316131 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204453 6.282052 10.080699 22 6 0 0.690299 5.670414 10.936741 23 6 0 1.888761 5.153192 10.434664 24 6 0 2.176265 5.255919 9.071133 25 6 0 1.271765 5.867271 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178807 1.991251 28 6 0 1.313092 9.636222 0.689991 29 6 0 0.414741 10.538069 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705585 10.541009 2.257561 32 1 0 4.028926 12.287441 4.991143 33 1 0 0.050758 12.814644 3.926055 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727083 7.230733 8.979677 37 1 0 -1.118476 6.693121 10.485076 38 1 0 0.472191 5.595943 11.992048 39 1 0 3.102203 4.855687 8.684534 40 1 0 1.487701 5.941792 7.167871 41 1 0 1.940027 8.476311 2.378067 42 1 0 0.523894 10.870668 -0.869991 43 1 0 -1.342560 11.711137 0.596733 44 1 0 -0.908170 10.830487 5.204901 45 1 0 0.196290 9.918729 6.241035 46 1 0 -0.403633 6.452333 3.719977 47 1 0 -2.170085 6.510801 3.625973 48 1 0 -1.192586 7.383745 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380457 3.411999 5.618819 3.010005 0.000000 6 N 6.194147 4.680232 5.743136 3.117281 1.348515 7 N 7.487583 4.514544 5.759477 4.810692 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520607 9 N 9.329093 12.572122 13.229082 9.013391 10.429972 10 C 7.358585 5.143787 5.794793 4.235357 2.076258 11 C 6.300203 3.299491 5.625371 4.132675 1.343207 12 C 3.965941 2.906499 5.891332 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789684 2.436925 3.823270 15 C 3.753539 3.991396 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238649 9.477070 4.996608 5.948151 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461546 12.321230 7.984616 9.424865 20 C 3.975885 7.546076 9.495912 4.779376 6.238429 21 C 4.689342 8.627294 10.862467 6.113705 7.256328 22 C 6.060636 9.843567 11.676125 6.991434 8.191952 23 C 6.749771 10.109493 11.267713 6.776659 8.243648 24 C 6.283676 9.210380 9.958326 5.604141 7.365432 25 C 4.971442 7.900721 9.000711 4.471128 6.314659 26 C 5.202102 2.364524 3.614915 2.348165 2.873061 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828648 2.344278 3.602020 4.779490 4.376237 31 C 5.526340 1.356437 4.054412 3.668097 3.342681 32 H 8.275955 6.190902 6.186505 4.912999 3.114369 33 H 6.216884 2.662088 5.861949 4.670028 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550513 6.053841 6.848237 37 H 4.411790 8.640063 11.384277 6.627781 7.495414 38 H 6.754909 10.700271 12.727190 8.017050 9.046890 39 H 7.106426 9.650901 9.805289 5.772688 7.688341 40 H 4.913500 7.290507 7.981947 3.597327 5.786078 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263176 2.557091 4.498704 5.743642 5.029675 44 H 3.697305 2.322254 6.405754 3.345378 2.051825 45 H 3.621532 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412152 2.562962 5.210230 47 H 3.540000 4.577395 6.403266 3.901180 5.932553 48 H 4.648208 3.725872 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798346 12.007617 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852396 0.000000 11 C 2.201777 1.317803 5.759595 11.722061 2.082169 12 C 2.438614 3.586647 3.289182 9.914117 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694652 6.888340 3.133744 10.287100 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184527 17 C 6.451668 8.094545 2.300774 7.744592 7.705972 18 C 5.729326 7.612617 1.376286 6.844229 7.034466 19 C 8.872490 11.090192 6.465631 1.159209 9.981147 20 C 6.207569 8.282580 2.455603 5.378171 7.503032 21 C 7.206904 9.241018 3.728765 4.819448 8.460186 22 C 7.951062 10.066771 4.867130 3.501042 9.159490 23 C 7.819173 10.030261 5.070981 2.586522 8.998850 24 C 6.908300 9.155492 4.228859 3.502371 8.104478 25 C 6.045067 8.245798 2.849542 4.821491 7.312962 26 C 3.636326 4.166633 4.412748 11.318212 4.269682 27 C 4.016402 4.537239 5.171994 11.535200 4.479392 28 C 4.982664 4.959588 6.514444 12.860448 5.139798 29 C 5.572316 5.073727 7.181166 13.918531 5.593798 30 C 5.301341 4.735015 6.659631 13.747452 5.421042 31 C 4.384410 4.269167 5.337222 12.509205 4.779864 32 H 2.094159 2.144465 6.873709 10.875410 1.077325 33 H 3.224622 2.146377 6.090480 12.474166 3.139906 34 H 3.481427 5.398650 1.973874 8.148982 4.725541 35 H 5.067364 5.871768 3.315077 10.915544 6.010554 36 H 7.338300 8.952405 3.340273 7.704739 8.571367 37 H 7.595542 9.492435 4.074237 5.620215 8.828996 38 H 8.815974 10.882594 5.825164 3.481569 9.991928 39 H 7.093728 9.352265 4.862516 3.484591 8.224040 40 H 5.512558 7.697323 2.492323 5.633413 6.774001 41 H 3.963610 4.904613 4.925249 10.761262 4.543012 42 H 6.484289 5.760041 8.249715 14.926873 6.360819 43 H 6.056516 5.208408 7.413727 14.635992 6.081440 44 H 3.281914 3.901858 3.765094 10.638821 4.106363 45 H 2.611305 4.194431 2.693095 8.934747 3.809270 46 H 5.622741 7.068573 2.925826 9.532209 6.708465 47 H 6.654618 7.842655 3.442579 10.482860 7.720389 48 H 5.887549 6.796172 4.133663 11.228727 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702850 4.263110 4.240455 3.656938 4.326852 19 C 10.731123 8.839307 8.886176 8.882825 9.191947 20 C 7.543383 5.242824 5.252543 4.913265 5.438680 21 C 8.524906 6.305161 6.508577 6.130835 6.726971 22 C 9.479861 7.377957 7.568577 7.321300 7.830574 23 C 9.563688 7.550756 7.589125 7.509245 7.869098 24 C 8.702480 6.692965 6.547915 6.559343 6.807022 25 C 7.656903 5.492803 5.293717 5.201153 5.506811 26 C 3.283851 2.527462 1.516873 2.516005 3.004835 27 C 4.009356 3.634206 2.525313 3.555684 3.569902 28 C 4.590946 4.769948 3.793247 4.696683 4.574079 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689458 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922108 5.584502 5.823327 4.937121 5.689496 37 H 8.696089 6.479496 6.811935 6.305566 7.012097 38 H 10.303429 8.248520 8.534340 8.253699 8.807563 39 H 9.009677 7.140835 6.878927 7.027152 7.141853 40 H 7.118761 4.990445 4.561761 4.567498 4.733083 41 H 4.512772 3.891164 2.721137 3.781801 3.657693 42 H 5.431872 6.152617 5.413148 6.115407 6.038543 43 H 4.442786 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544227 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431728 7.715895 32 H 7.053437 8.487906 7.718813 10.087102 8.021648 33 H 5.477092 7.190426 7.022119 11.446142 8.014726 34 H 2.480548 4.225115 3.214555 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571084 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560185 9.809271 44 H 3.046100 4.663364 4.600719 9.539929 5.745618 45 H 2.628581 3.926658 3.452489 7.857408 4.313113 46 H 2.745295 4.784962 4.142603 8.473590 5.016051 47 H 2.699471 4.527521 4.395829 9.379248 5.559914 48 H 3.427649 5.714220 5.375813 10.151180 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709646 9.623443 9.377887 8.150414 7.057276 28 C 10.086565 11.005062 10.741862 9.496086 8.423459 29 C 10.820812 11.836201 11.701160 10.515104 9.365094 30 C 10.277852 11.387052 11.412435 10.324431 9.092505 31 C 8.921398 10.049844 10.130361 9.091864 7.832086 32 H 8.938108 9.501664 9.225494 8.337923 7.698452 33 H 8.978838 10.029893 10.219496 9.387435 8.259635 34 H 5.154792 6.032434 5.850374 4.711604 3.528599 35 H 6.801295 8.063396 8.378331 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291207 9.093172 8.715188 7.431276 6.435702 42 H 11.895525 12.902297 12.741571 11.536103 10.405666 43 H 10.987077 12.146547 12.256955 11.219065 9.957267 44 H 6.704989 7.876258 8.210050 7.452335 6.204453 45 H 5.303681 6.351526 6.569728 5.802719 4.636766 46 H 6.366118 7.340965 7.213173 6.059880 4.840197 47 H 6.751261 7.895275 8.042114 7.079212 5.778769 48 H 7.782364 8.869585 8.853205 7.735902 6.466311 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153252 5.736254 6.288615 6.283288 33 H 3.376237 4.281199 4.708286 4.423124 3.540919 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110481 37 H 8.322773 9.153671 10.512757 11.131992 10.466613 38 H 10.034779 10.649474 12.031935 12.830867 12.333501 39 H 8.112806 8.187436 9.485101 10.598487 10.547782 40 H 5.856726 6.111269 7.459372 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612987 5.524561 5.913843 5.448511 48 H 2.664249 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739172 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416840 5.368466 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333936 8.027176 5.261098 5.198824 37 H 9.092235 9.379524 9.047703 5.700490 6.826215 38 H 10.981852 10.316937 10.832705 7.061366 8.935766 39 H 9.387658 8.350504 9.762143 4.972641 8.039954 40 H 7.076330 7.173788 7.733710 2.705601 5.586093 41 H 3.358089 5.071131 4.978628 3.152772 4.414233 42 H 3.376667 6.974624 5.196630 6.903841 5.945103 43 H 2.129151 6.963894 3.774049 6.532880 4.527394 44 H 2.968443 5.152021 2.547915 3.531932 2.452932 45 H 4.131426 4.675695 3.710342 2.390064 3.254260 46 H 4.352828 7.437199 6.381845 2.560854 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603749 5.766101 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846344 10.142963 7.364177 5.437886 42 H 10.992449 12.210112 13.901707 11.580873 9.477867 43 H 9.605450 11.090989 13.059178 11.496331 9.191059 44 H 5.524093 6.711354 8.681659 7.993070 5.787295 45 H 4.824064 5.490451 7.199775 6.328461 4.282849 46 H 5.802479 6.807022 8.362274 6.283867 3.965573 47 H 5.430534 6.941644 8.820986 7.491693 5.123300 48 H 6.718705 8.074664 9.859148 7.989131 5.622516 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723719 6.817599 6.074914 4.769185 4.904309 48 H 3.318259 5.105218 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190902722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792475657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000011 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2944 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000003853 0.000001209 2 9 0.000002223 0.000003246 0.000001486 3 9 -0.000001427 -0.000001097 -0.000000630 4 8 -0.000000637 -0.000000853 -0.000000404 5 7 0.000003290 -0.000000742 0.000000376 6 7 0.000003288 -0.000002588 -0.000000079 7 7 0.000005123 -0.000001983 0.000000462 8 7 -0.000001094 0.000000750 0.000000047 9 7 -0.000003085 -0.000005900 -0.000002483 10 6 0.000004432 -0.000003300 -0.000000184 11 6 0.000004598 -0.000000554 0.000000690 12 6 0.000002186 0.000000415 0.000000595 13 6 0.000000250 0.000000686 0.000000280 14 6 -0.000000689 0.000002333 0.000000581 15 6 -0.000002665 0.000002543 0.000000263 16 6 -0.000000709 0.000002193 0.000000536 17 6 -0.000000357 0.000002526 0.000000710 18 6 -0.000000962 0.000000935 0.000000158 19 6 -0.000002736 -0.000004720 -0.000002054 20 6 -0.000001439 -0.000000494 -0.000000479 21 6 -0.000000980 -0.000000502 -0.000000389 22 6 -0.000001467 -0.000001865 -0.000000865 23 6 -0.000002305 -0.000003293 -0.000001525 24 6 -0.000002723 -0.000003307 -0.000001669 25 6 -0.000002295 -0.000001933 -0.000001059 26 6 0.000000354 0.000000866 0.000000345 27 6 -0.000000594 -0.000000230 -0.000000169 28 6 -0.000000506 -0.000000006 -0.000000142 29 6 0.000000415 0.000001277 0.000000505 30 6 0.000001327 0.000002401 0.000001053 31 6 0.000001286 0.000002179 0.000000939 32 1 0.000004663 -0.000004626 -0.000000521 33 1 0.000004940 0.000000764 0.000001261 34 1 -0.000000899 -0.000000823 -0.000000455 35 1 0.000000027 0.000003450 0.000001110 36 1 -0.000000223 0.000003004 0.000000912 37 1 -0.000000288 0.000000558 0.000000120 38 1 -0.000001083 -0.000001880 -0.000000818 39 1 -0.000003393 -0.000004411 -0.000002089 40 1 -0.000002619 -0.000001939 -0.000001145 41 1 -0.000001320 -0.000001259 -0.000000662 42 1 0.000000429 0.000001411 0.000000534 43 1 0.000002106 0.000003426 0.000001518 44 1 0.000002884 0.000001663 0.000001122 45 1 0.000002111 -0.000000031 0.000000422 46 1 -0.000003370 0.000001403 -0.000000240 47 1 -0.000003332 0.000003706 0.000000500 48 1 -0.000002695 0.000002748 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 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= 1.73D-11 DEPred=-2.17D-11 R=-7.95D-01 Trust test=-7.95D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00224 0.00289 0.00350 0.00658 Eigenvalues --- 0.00867 0.01160 0.01434 0.01692 0.01797 Eigenvalues --- 0.01852 0.01884 0.01944 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02252 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02357 0.02525 Eigenvalues --- 0.02675 0.02782 0.02827 0.03841 0.04579 Eigenvalues --- 0.04955 0.05040 0.05410 0.05459 0.05595 Eigenvalues --- 0.05708 0.05960 0.06009 0.06521 0.06861 Eigenvalues --- 0.07700 0.08021 0.08305 0.09625 0.12875 Eigenvalues --- 0.15120 0.15582 0.15890 0.15913 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16023 Eigenvalues --- 0.16047 0.16099 0.16194 0.16820 0.17556 Eigenvalues --- 0.19112 0.19368 0.21332 0.22049 0.22283 Eigenvalues --- 0.22889 0.22897 0.23256 0.23885 0.24202 Eigenvalues --- 0.24602 0.24695 0.24935 0.24995 0.25067 Eigenvalues --- 0.25215 0.25643 0.25795 0.26133 0.27277 Eigenvalues --- 0.29572 0.30058 0.30835 0.31487 0.32598 Eigenvalues --- 0.33456 0.34232 0.34661 0.34961 0.35039 Eigenvalues --- 0.35091 0.35218 0.35347 0.35859 0.35951 Eigenvalues --- 0.35954 0.36004 0.36036 0.36070 0.36169 Eigenvalues --- 0.36453 0.36491 0.36611 0.36980 0.38544 Eigenvalues --- 0.39506 0.40672 0.41540 0.42638 0.42970 Eigenvalues --- 0.43327 0.44009 0.46136 0.46275 0.46999 Eigenvalues --- 0.47180 0.47392 0.47711 0.48199 0.48401 Eigenvalues --- 0.48859 0.49545 0.50311 0.51949 0.52799 Eigenvalues --- 0.53572 0.53935 0.54844 0.55910 0.60422 Eigenvalues --- 0.63823 0.67511 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.40928171D-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= 2.02482466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 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 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.687215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100701 6.703118 2 9 0 -1.707144 11.025973 3.033192 3 9 0 2.316919 9.183285 -0.078961 4 8 0 1.179271 8.317544 4.484320 5 7 0 1.080563 11.284225 4.983510 6 7 0 2.361955 11.070310 5.345131 7 7 0 2.167739 13.017924 4.215787 8 7 0 -0.478475 7.325594 6.511439 9 7 0 3.572279 4.011909 12.032581 10 6 0 2.969796 12.137025 4.863592 11 6 0 0.986132 12.441980 4.309054 12 6 0 0.046435 10.312769 5.238648 13 6 0 0.063908 9.133633 4.236211 14 6 0 -1.255961 8.316071 4.393501 15 6 0 -1.256754 7.085930 3.485358 16 6 0 -1.425135 7.892691 5.822010 17 6 0 -2.169905 7.374471 8.070361 18 6 0 -0.876117 7.028289 7.795048 19 6 0 2.818151 4.523521 11.316125 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204437 6.282078 10.080703 22 6 0 0.690313 5.670434 10.936744 23 6 0 1.888758 5.153181 10.434660 24 6 0 2.176249 5.255882 9.071123 25 6 0 1.271750 5.867239 8.223108 26 6 0 0.189273 9.631603 2.808901 27 6 0 1.219475 9.178812 1.991254 28 6 0 1.313100 9.636225 0.689995 29 6 0 0.414745 10.538067 0.151304 30 6 0 -0.614914 11.000263 0.959062 31 6 0 -0.705586 10.541005 2.257558 32 1 0 4.028911 12.287462 4.991154 33 1 0 0.050746 12.814643 3.926046 34 1 0 1.005185 7.864194 5.326178 35 1 0 -2.084648 8.969937 4.122699 36 1 0 -2.727075 7.230750 8.979683 37 1 0 -1.118446 6.693172 10.485085 38 1 0 0.472217 5.595984 11.992055 39 1 0 3.102174 4.855625 8.684519 40 1 0 1.487675 5.941740 7.167859 41 1 0 1.940036 8.476319 2.378074 42 1 0 0.523899 10.870665 -0.869991 43 1 0 -1.342562 11.711127 0.596728 44 1 0 -0.908179 10.830486 5.204898 45 1 0 0.196283 9.918734 6.241035 46 1 0 -0.403621 6.452331 3.719984 47 1 0 -2.170072 6.510793 3.625973 48 1 0 -1.192572 7.383737 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380442 3.412001 5.618819 3.010005 0.000000 6 N 6.194132 4.680234 5.743140 3.117283 1.348515 7 N 7.487567 4.514545 5.759476 4.810692 2.185649 8 N 2.551247 5.225001 7.395851 2.800232 4.520612 9 N 9.329092 12.572128 13.229078 9.013391 10.429987 10 C 7.358570 5.143789 5.794795 4.235358 2.076258 11 C 6.300188 3.299491 5.625367 4.132674 1.343207 12 C 3.965927 2.906499 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789684 2.436925 3.823270 15 C 3.753548 3.991396 5.465748 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299315 17 C 1.712331 6.238644 9.477069 4.996604 5.948140 18 C 2.538659 6.272747 8.765814 4.104597 5.463180 19 C 8.172584 11.461551 12.321226 7.984616 9.424879 20 C 3.975885 7.546077 9.495909 4.779374 6.238432 21 C 4.689342 8.627287 10.862459 6.113696 7.256313 22 C 6.060637 9.843562 11.676117 6.991426 8.191943 23 C 6.749771 10.109497 11.267710 6.776659 8.243659 24 C 6.283674 9.210391 9.958329 5.604150 7.365462 25 C 4.971440 7.900732 9.000716 4.471138 6.314687 26 C 5.202098 2.364524 3.614915 2.348165 2.873062 27 C 6.351920 3.614241 2.343116 2.637949 3.661373 28 C 7.501921 4.067412 1.343168 4.019171 4.604807 29 C 7.737240 3.611890 2.346640 4.928514 4.934601 30 C 6.828644 2.344278 3.602020 4.779490 4.376238 31 C 5.526335 1.356437 4.054412 3.668097 3.342682 32 H 8.275940 6.190905 6.186509 4.913001 3.114369 33 H 6.216869 2.662086 5.861943 4.670025 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437981 35 H 2.842794 2.357290 6.088781 3.348068 4.014410 36 H 2.443360 7.127744 10.550511 6.053837 6.848223 37 H 4.411790 8.640048 11.384263 6.627765 7.495381 38 H 6.754910 10.700262 12.727178 8.017038 9.046870 39 H 7.106424 9.650919 9.805298 5.772704 7.688386 40 H 4.913497 7.290525 7.981959 3.597352 5.786126 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894437 43 H 7.263171 2.557091 4.498704 5.743642 5.029676 44 H 3.697289 2.322255 6.405754 3.345378 2.051825 45 H 3.621516 3.890922 6.706738 2.572182 2.056183 46 H 4.225625 4.805107 5.412156 2.562963 5.210230 47 H 3.540014 4.577394 6.403267 3.901180 5.932553 48 H 4.648216 3.725873 4.679935 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683943 0.000000 9 N 9.798362 12.007636 7.607374 0.000000 10 C 1.318799 1.356072 6.144578 10.852414 0.000000 11 C 2.201777 1.317803 5.759599 11.722078 2.082169 12 C 2.438614 3.586647 3.289186 9.914128 3.466210 13 C 3.203348 4.417493 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009658 5.716440 15 C 5.694654 6.888340 3.133739 10.287089 6.728804 16 C 4.966561 6.461943 1.301183 8.865992 6.184525 17 C 6.451656 8.094533 2.300774 7.744591 7.705959 18 C 5.729323 7.612615 1.376286 6.844229 7.034463 19 C 8.872504 11.090208 6.465630 1.159209 9.981163 20 C 6.207571 8.282583 2.455603 5.378171 7.503034 21 C 7.206884 9.241000 3.728763 4.819448 8.460166 22 C 7.951049 10.066760 4.867129 3.501042 9.159476 23 C 7.819184 10.030274 5.070980 2.586522 8.998862 24 C 6.908334 9.155527 4.228859 3.502371 8.104515 25 C 6.045100 8.245830 2.849543 4.821491 7.312996 26 C 3.636329 4.166633 4.412749 11.318214 4.269684 27 C 4.016405 4.537238 5.171994 11.535199 4.479394 28 C 4.982668 4.959587 6.514443 12.860447 5.139801 29 C 5.572320 5.073726 7.181166 13.918531 5.593801 30 C 5.301344 4.735015 6.659632 13.747454 5.421044 31 C 4.384413 4.269167 5.337223 12.509208 4.779866 32 H 2.094159 2.144465 6.873713 10.875430 1.077325 33 H 3.224622 2.146377 6.090484 12.474182 3.139906 34 H 3.481431 5.398651 1.973875 8.148982 4.725544 35 H 5.067365 5.871768 3.315077 10.915544 6.010555 36 H 7.338284 8.952390 3.340273 7.704737 8.571352 37 H 7.595502 9.492397 4.074234 5.620216 8.828954 38 H 8.815949 10.882570 5.825162 3.481569 9.991901 39 H 7.093783 9.352319 4.862517 3.484591 8.224099 40 H 5.512615 7.697376 2.492325 5.633413 6.774059 41 H 3.963613 4.904611 4.925248 10.761259 4.543013 42 H 6.484292 5.760040 8.249715 14.926873 6.360821 43 H 6.056519 5.208409 7.413728 14.635996 6.081443 44 H 3.281913 3.901858 3.765098 10.638832 4.106363 45 H 2.611304 4.194431 2.693101 8.934759 3.809270 46 H 5.622743 7.068573 2.925818 9.532194 6.708466 47 H 6.654620 7.842655 3.442573 10.482847 7.720390 48 H 5.887551 6.796171 4.133658 11.228715 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504385 1.499503 2.477732 17 C 7.056036 4.643744 4.773393 3.903998 4.683946 18 C 6.702848 4.263108 4.240453 3.656937 4.326850 19 C 10.731138 8.839317 8.886179 8.882823 9.191937 20 C 7.543387 5.242826 5.252543 4.913263 5.438675 21 C 8.524892 6.305149 6.508569 6.130832 6.726970 22 C 9.479852 7.377950 7.568571 7.321298 7.830571 23 C 9.563701 7.550764 7.589127 7.509243 7.869089 24 C 8.702510 6.692987 6.547925 6.559342 6.807008 25 C 7.656932 5.492825 5.293728 5.201153 5.506797 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009353 3.634205 2.525313 3.555684 3.569903 28 C 4.590943 4.769948 3.793247 4.696684 4.574080 29 C 4.608498 5.105633 4.333819 5.071958 5.082035 30 C 3.983007 4.384619 3.832076 4.405814 4.702779 31 C 3.268678 3.082941 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122287 6.637696 7.567140 33 H 1.077275 2.825299 3.694077 4.707775 5.892529 34 H 4.689459 2.631042 1.919767 2.487340 3.018390 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922095 5.584491 5.823322 4.937121 5.689501 37 H 8.696056 6.479469 6.811919 6.305562 7.012101 38 H 10.303410 8.248506 8.534330 8.253696 8.807563 39 H 9.009723 7.140868 6.878944 7.027152 7.141834 40 H 7.118808 4.990483 4.561782 4.567499 4.733062 41 H 4.512768 3.891164 2.721137 3.781801 3.657694 42 H 5.431869 6.152617 5.413148 6.115407 6.038544 43 H 4.442784 5.043030 4.676267 5.094055 5.453806 44 H 2.643457 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210682 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195843 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534545 10.544226 7.368997 28 C 6.072513 8.468569 7.878819 11.887791 8.745111 29 C 6.522276 8.910680 8.509506 12.907531 9.521501 30 C 5.827668 8.132339 7.910468 12.688691 9.048796 31 C 4.498514 6.779369 6.559882 11.431731 7.715895 32 H 7.053435 8.487892 7.718810 10.087119 8.021650 33 H 5.477089 7.190417 7.022118 11.446156 8.014730 34 H 2.480548 4.225111 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720409 2.721640 4.571085 2.155369 38 H 6.851588 5.052079 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755261 4.030523 2.676092 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970449 9.581587 13.930228 10.590080 43 H 6.472314 8.680223 8.600138 13.560188 9.809271 44 H 3.046097 4.663354 4.600718 9.539939 5.745621 45 H 2.628579 3.926646 3.452487 7.857420 4.313117 46 H 2.745294 4.784964 4.142599 8.473576 5.016043 47 H 2.699472 4.527529 4.395829 9.379236 5.559909 48 H 3.427650 5.714224 5.375811 10.151169 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005372 7.893696 6.682501 27 C 8.709637 9.623435 9.377886 8.150420 7.057283 28 C 10.086557 11.005054 10.741861 9.496091 8.423465 29 C 10.820804 11.836194 11.701159 10.515111 9.365101 30 C 10.277845 11.387046 11.412436 10.324439 9.092513 31 C 8.921390 10.049838 10.130363 9.091873 7.832096 32 H 8.938086 9.501649 9.225507 8.337963 7.698488 33 H 8.978826 10.029887 10.219508 9.387462 8.259661 34 H 5.154783 6.032427 5.850374 4.711613 3.528610 35 H 6.801294 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266798 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291198 9.093164 8.715186 7.431280 6.435707 42 H 11.895517 12.902290 12.741570 11.536109 10.405672 43 H 10.987070 12.146542 12.256958 11.219073 9.957275 44 H 6.704979 7.876253 8.210058 7.452355 6.204474 45 H 5.303668 6.351519 6.569738 5.802745 4.636793 46 H 6.366115 7.340959 7.213160 6.059861 4.840178 47 H 6.751265 7.895275 8.042104 7.079193 5.778750 48 H 7.782362 8.869581 8.853195 7.735887 6.466298 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153507 5.153255 5.736258 6.288619 6.283292 33 H 3.376232 4.281193 4.708280 4.423118 3.540913 34 H 3.182158 3.591080 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235173 8.258834 9.530386 9.937286 9.110478 37 H 8.322758 9.153657 10.512743 11.131977 10.466598 38 H 10.034769 10.649463 12.031924 12.830856 12.333491 39 H 8.112820 8.187448 9.485112 10.598500 10.547797 40 H 5.856744 6.111285 7.459385 8.456326 8.280018 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359965 3.613398 4.718596 5.486204 5.324568 47 H 3.996695 4.612988 5.524561 5.913843 5.448511 48 H 2.664250 3.040056 3.796816 4.215800 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919815 4.151888 0.000000 34 H 4.416841 5.368469 5.232425 0.000000 35 H 2.801574 7.009693 4.402311 3.495440 0.000000 36 H 7.760874 9.333919 8.027166 5.261094 5.198825 37 H 9.092220 9.379480 9.047674 5.700475 6.826211 38 H 10.981843 10.316906 10.832690 7.061355 8.935764 39 H 9.387673 8.350569 9.762185 4.972656 8.039956 40 H 7.076347 7.173849 7.733751 2.705626 5.586096 41 H 3.358089 5.071134 4.978622 3.152771 4.414233 42 H 3.376667 6.974629 5.196623 6.903841 5.945102 43 H 2.129151 6.963898 3.774045 6.532880 4.527393 44 H 2.968444 5.152021 2.547916 3.531934 2.452933 45 H 4.131426 4.675694 3.710343 2.390067 3.254261 46 H 4.352829 7.437202 6.381843 2.560850 3.053911 47 H 4.501098 8.582599 6.690336 3.847681 2.510263 48 H 3.199828 7.603751 5.766097 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846330 10.142951 7.364187 5.437901 42 H 10.992447 12.210098 13.901696 11.580885 9.477880 43 H 9.605446 11.090974 13.059168 11.496346 9.191074 44 H 5.524082 6.711329 8.681647 7.993100 5.787328 45 H 4.824051 5.490420 7.199759 6.328498 4.282893 46 H 5.802483 6.807024 8.362271 6.283843 3.965545 47 H 5.430543 6.941657 8.820991 7.491666 5.123270 48 H 6.718710 8.074666 9.859146 7.989112 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374904 6.438155 6.187995 4.650569 4.327994 47 H 4.723720 6.817599 6.074914 4.769185 4.904309 48 H 3.318259 5.105219 4.706137 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191503194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793076100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000005 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3175 2643. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000003791 0.000001220 2 9 0.000002236 0.000003260 0.000001498 3 9 -0.000001397 -0.000001113 -0.000000655 4 8 -0.000000629 -0.000000846 -0.000000413 5 7 0.000003380 -0.000000916 0.000000429 6 7 0.000003156 -0.000002552 -0.000000244 7 7 0.000005445 -0.000002060 0.000000307 8 7 -0.000001172 0.000000791 0.000000024 9 7 -0.000003173 -0.000005822 -0.000002563 10 6 0.000004348 -0.000003158 -0.000000054 11 6 0.000004532 -0.000000567 0.000000915 12 6 0.000002230 0.000000438 0.000000567 13 6 0.000000221 0.000000697 0.000000259 14 6 -0.000000689 0.000002330 0.000000567 15 6 -0.000002645 0.000002574 0.000000289 16 6 -0.000000510 0.000002131 0.000000640 17 6 -0.000000415 0.000002548 0.000000748 18 6 -0.000000938 0.000000951 0.000000005 19 6 -0.000002515 -0.000004886 -0.000001853 20 6 -0.000001416 -0.000000524 -0.000000447 21 6 -0.000001012 -0.000000519 -0.000000400 22 6 -0.000001553 -0.000001858 -0.000000859 23 6 -0.000002360 -0.000003249 -0.000001576 24 6 -0.000002680 -0.000003276 -0.000001720 25 6 -0.000002330 -0.000001877 -0.000001099 26 6 0.000000343 0.000000865 0.000000374 27 6 -0.000000557 -0.000000243 -0.000000204 28 6 -0.000000569 0.000000014 -0.000000088 29 6 0.000000432 0.000001275 0.000000487 30 6 0.000001352 0.000002395 0.000001030 31 6 0.000001257 0.000002197 0.000000948 32 1 0.000004630 -0.000004624 -0.000000542 33 1 0.000004836 0.000000803 0.000001227 34 1 -0.000000918 -0.000000835 -0.000000429 35 1 0.000000016 0.000003465 0.000001102 36 1 -0.000000230 0.000003028 0.000000912 37 1 -0.000000299 0.000000511 0.000000117 38 1 -0.000001093 -0.000001917 -0.000000798 39 1 -0.000003353 -0.000004385 -0.000002082 40 1 -0.000002600 -0.000001908 -0.000001125 41 1 -0.000001322 -0.000001264 -0.000000675 42 1 0.000000422 0.000001411 0.000000542 43 1 0.000002110 0.000003428 0.000001522 44 1 0.000002850 0.000001670 0.000001106 45 1 0.000002114 -0.000000024 0.000000408 46 1 -0.000003376 0.000001405 -0.000000237 47 1 -0.000003346 0.000003692 0.000000499 48 1 -0.000002703 0.000002756 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000049 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= 7.73D-12 DEPred=-3.69D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00124 0.00221 0.00327 0.00369 0.00655 Eigenvalues --- 0.00871 0.01164 0.01436 0.01692 0.01797 Eigenvalues --- 0.01854 0.01889 0.01943 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02244 Eigenvalues --- 0.02253 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02308 0.02312 0.02324 0.02363 0.02537 Eigenvalues --- 0.02697 0.02783 0.02848 0.03847 0.04583 Eigenvalues --- 0.04986 0.05078 0.05454 0.05464 0.05598 Eigenvalues --- 0.05709 0.05946 0.06078 0.06519 0.06921 Eigenvalues --- 0.07724 0.08119 0.08312 0.09634 0.12880 Eigenvalues --- 0.15255 0.15591 0.15896 0.15919 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16022 Eigenvalues --- 0.16049 0.16100 0.16197 0.16817 0.17567 Eigenvalues --- 0.19093 0.19385 0.21485 0.22050 0.22243 Eigenvalues --- 0.22855 0.22928 0.23294 0.23883 0.24205 Eigenvalues --- 0.24606 0.24720 0.24980 0.24996 0.25093 Eigenvalues --- 0.25239 0.25663 0.25797 0.26290 0.27274 Eigenvalues --- 0.29565 0.30097 0.30833 0.31641 0.32622 Eigenvalues --- 0.33451 0.34186 0.34680 0.34961 0.35042 Eigenvalues --- 0.35093 0.35238 0.35347 0.35861 0.35952 Eigenvalues --- 0.35970 0.36007 0.36036 0.36072 0.36175 Eigenvalues --- 0.36452 0.36491 0.36602 0.36985 0.38503 Eigenvalues --- 0.39494 0.40694 0.41638 0.42718 0.42968 Eigenvalues --- 0.43319 0.44050 0.46136 0.46269 0.47027 Eigenvalues --- 0.47258 0.47455 0.47825 0.48207 0.48488 Eigenvalues --- 0.48865 0.49604 0.50337 0.51957 0.52793 Eigenvalues --- 0.53569 0.53929 0.54905 0.55896 0.60418 Eigenvalues --- 0.63908 0.67505 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.00299874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23024 0.76976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 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0.00085 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 -0.00000 -0.00000 -3.13646 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 0.000014 0.000004 NO Predicted change in Energy=-1.634515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100692 6.703115 2 9 0 -1.707140 11.025979 3.033197 3 9 0 2.316910 9.183280 -0.078966 4 8 0 1.179269 8.317539 4.484316 5 7 0 1.080571 11.284220 4.983509 6 7 0 2.361964 11.070299 5.345123 7 7 0 2.167749 13.017917 4.215785 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572284 4.011925 12.032587 10 6 0 2.969806 12.137013 4.863585 11 6 0 0.986141 12.441977 4.309057 12 6 0 0.046441 10.312767 5.238649 13 6 0 0.063908 9.133631 4.236210 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256762 7.085934 3.485357 16 6 0 -1.425137 7.892691 5.822010 17 6 0 -2.169910 7.374462 8.070358 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818155 4.523533 11.316130 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204449 6.282058 10.080700 22 6 0 0.690302 5.670418 10.936742 23 6 0 1.888760 5.153189 10.434664 24 6 0 2.176261 5.255910 9.071131 25 6 0 1.271761 5.867264 8.223114 26 6 0 0.189272 9.631602 2.808900 27 6 0 1.219470 9.178808 1.991251 28 6 0 1.313094 9.636223 0.689992 29 6 0 0.414742 10.538068 0.151304 30 6 0 -0.614914 11.000268 0.959065 31 6 0 -0.705585 10.541008 2.257561 32 1 0 4.028922 12.287447 4.991143 33 1 0 0.050754 12.814644 3.926054 34 1 0 1.005183 7.864190 5.326176 35 1 0 -2.084649 8.969942 4.122702 36 1 0 -2.727081 7.230737 8.979679 37 1 0 -1.118469 6.693132 10.485078 38 1 0 0.472197 5.595952 11.992050 39 1 0 3.102196 4.855672 8.684531 40 1 0 1.487695 5.941780 7.167868 41 1 0 1.940029 8.476313 2.378069 42 1 0 0.523895 10.870667 -0.869991 43 1 0 -1.342561 11.711135 0.596732 44 1 0 -0.908172 10.830486 5.204901 45 1 0 0.196290 9.918730 6.241035 46 1 0 -0.403630 6.452332 3.719979 47 1 0 -2.170081 6.510799 3.625973 48 1 0 -1.192582 7.383743 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380454 3.411999 5.618819 3.010005 0.000000 6 N 6.194144 4.680232 5.743136 3.117282 1.348515 7 N 7.487579 4.514543 5.759477 4.810693 2.185649 8 N 2.551247 5.225000 7.395852 2.800232 4.520608 9 N 9.329093 12.572124 13.229082 9.013391 10.429977 10 C 7.358582 5.143786 5.794793 4.235358 2.076258 11 C 6.300200 3.299490 5.625371 4.132676 1.343207 12 C 3.965938 2.906499 5.891332 2.415213 1.441611 13 C 3.993320 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753541 3.991396 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238648 9.477070 4.996607 5.948149 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461547 12.321230 7.984616 9.424870 20 C 3.975885 7.546076 9.495911 4.779376 6.238430 21 C 4.689342 8.627292 10.862466 6.113703 7.256325 22 C 6.060636 9.843565 11.676124 6.991432 8.191951 23 C 6.749771 10.109494 11.267713 6.776660 8.243652 24 C 6.283675 9.210382 9.958327 5.604144 7.365440 25 C 4.971441 7.900724 9.000713 4.471130 6.314666 26 C 5.202101 2.364524 3.614915 2.348165 2.873061 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501922 4.067412 1.343168 4.019171 4.604807 29 C 7.737242 3.611890 2.346640 4.928514 4.934600 30 C 6.828647 2.344278 3.602020 4.779490 4.376237 31 C 5.526338 1.356437 4.054412 3.668097 3.342680 32 H 8.275952 6.190902 6.186504 4.913000 3.114369 33 H 6.216880 2.662087 5.861950 4.670028 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437980 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127748 10.550512 6.053841 6.848234 37 H 4.411790 8.640060 11.384274 6.627778 7.495407 38 H 6.754909 10.700268 12.727188 8.017047 9.046887 39 H 7.106425 9.650905 9.805291 5.772692 7.688352 40 H 4.913499 7.290511 7.981950 3.597333 5.786090 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894436 43 H 7.263174 2.557091 4.498704 5.743642 5.029675 44 H 3.697301 2.322255 6.405755 3.345378 2.051825 45 H 3.621529 3.890922 6.706738 2.572182 2.056183 46 H 4.225619 4.805107 5.412153 2.562962 5.210230 47 H 3.540004 4.577395 6.403266 3.901180 5.932553 48 H 4.648210 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683940 0.000000 9 N 9.798352 12.007623 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852403 0.000000 11 C 2.201777 1.317803 5.759596 11.722066 2.082169 12 C 2.438614 3.586647 3.289183 9.914120 3.466210 13 C 3.203347 4.417493 2.956322 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888340 3.133743 10.287097 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451666 8.094542 2.300774 7.744592 7.705970 18 C 5.729326 7.612617 1.376286 6.844229 7.034466 19 C 8.872495 11.090198 6.465631 1.159209 9.981153 20 C 6.207571 8.282581 2.455603 5.378171 7.503034 21 C 7.206901 9.241015 3.728764 4.819448 8.460183 22 C 7.951061 10.066770 4.867130 3.501042 9.159488 23 C 7.819177 10.030266 5.070980 2.586522 8.998855 24 C 6.908309 9.155501 4.228859 3.502371 8.104489 25 C 6.045076 8.245807 2.849543 4.821491 7.312972 26 C 3.636326 4.166633 4.412749 11.318213 4.269682 27 C 4.016402 4.537239 5.171994 11.535200 4.479392 28 C 4.982665 4.959588 6.514443 12.860448 5.139798 29 C 5.572316 5.073726 7.181166 13.918532 5.593797 30 C 5.301341 4.735014 6.659631 13.747453 5.421041 31 C 4.384410 4.269166 5.337222 12.509206 4.779864 32 H 2.094159 2.144465 6.873711 10.875418 1.077325 33 H 3.224622 2.146377 6.090481 12.474170 3.139906 34 H 3.481429 5.398651 1.973875 8.148982 4.725542 35 H 5.067364 5.871768 3.315077 10.915544 6.010554 36 H 7.338297 8.952402 3.340273 7.704739 8.571365 37 H 7.595534 9.492427 4.074237 5.620215 8.828988 38 H 8.815970 10.882590 5.825164 3.481569 9.991924 39 H 7.093742 9.352279 4.862516 3.484591 8.224056 40 H 5.512572 7.697336 2.492323 5.633413 6.774016 41 H 3.963610 4.904613 4.925249 10.761262 4.543012 42 H 6.484288 5.760040 8.249715 14.926874 6.360818 43 H 6.056516 5.208407 7.413727 14.635994 6.081439 44 H 3.281914 3.901858 3.765094 10.638823 4.106363 45 H 2.611305 4.194431 2.693097 8.934750 3.809271 46 H 5.622741 7.068573 2.925824 9.532205 6.708465 47 H 6.654618 7.842655 3.442578 10.482857 7.720389 48 H 5.887549 6.796171 4.133661 11.228724 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056044 4.643751 4.773396 3.903998 4.683943 18 C 6.702850 4.263110 4.240455 3.656937 4.326852 19 C 10.731127 8.839310 8.886177 8.882825 9.191945 20 C 7.543385 5.242824 5.252543 4.913264 5.438679 21 C 8.524903 6.305158 6.508575 6.130834 6.726971 22 C 9.479860 7.377955 7.568576 7.321300 7.830573 23 C 9.563692 7.550758 7.589126 7.509245 7.869096 24 C 8.702488 6.692970 6.547917 6.559343 6.807019 25 C 7.656910 5.492808 5.293720 5.201153 5.506807 26 C 3.283851 2.527462 1.516873 2.516005 3.004835 27 C 4.009356 3.634206 2.525313 3.555684 3.569902 28 C 4.590946 4.769948 3.793247 4.696683 4.574079 29 C 4.608501 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694080 4.707776 5.892532 34 H 4.689459 2.631041 1.919767 2.487340 3.018392 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922105 5.584499 5.823325 4.937121 5.689497 37 H 8.696082 6.479490 6.811931 6.305565 7.012098 38 H 10.303426 8.248517 8.534338 8.253698 8.807563 39 H 9.009688 7.140842 6.878931 7.027152 7.141848 40 H 7.118772 4.990454 4.561766 4.567498 4.733077 41 H 4.512772 3.891164 2.721137 3.781800 3.657693 42 H 5.431871 6.152617 5.413148 6.115407 6.038543 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176919 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544228 7.368999 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779371 6.559882 11.431729 7.715895 32 H 7.053437 8.487904 7.718814 10.087109 8.021650 33 H 5.477091 7.190424 7.022118 11.446146 8.014727 34 H 2.480548 4.225114 3.214555 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720407 2.721640 4.571085 2.155369 38 H 6.851589 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850329 7.106886 6.274643 9.812467 6.928055 42 H 7.579574 9.970450 9.581588 13.930229 10.590081 43 H 6.472315 8.680226 8.600138 13.560186 9.809271 44 H 3.046099 4.663361 4.600719 9.539931 5.745618 45 H 2.628581 3.926656 3.452489 7.857411 4.313114 46 H 2.745295 4.784962 4.142602 8.473586 5.016049 47 H 2.699471 4.527523 4.395829 9.379245 5.559913 48 H 3.427649 5.714221 5.375812 10.151177 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055596 9.005371 7.893690 6.682495 27 C 8.709644 9.623441 9.377887 8.150415 7.057278 28 C 10.086563 11.005060 10.741862 9.496088 8.423460 29 C 10.820810 11.836200 11.701160 10.515106 9.365096 30 C 10.277851 11.387050 11.412435 10.324433 9.092507 31 C 8.921396 10.049842 10.130362 9.091866 7.832089 32 H 8.938105 9.501663 9.225500 8.337935 7.698462 33 H 8.978835 10.029892 10.219499 9.387442 8.259642 34 H 5.154790 6.032432 5.850375 4.711607 3.528602 35 H 6.801295 8.063396 8.378331 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291205 9.093171 8.715188 7.431277 6.435703 42 H 11.895523 12.902295 12.741571 11.536105 10.405667 43 H 10.987075 12.146546 12.256956 11.219067 9.957269 44 H 6.704986 7.876257 8.210051 7.452339 6.204458 45 H 5.303678 6.351524 6.569730 5.802725 4.636772 46 H 6.366116 7.340963 7.213169 6.059875 4.840192 47 H 6.751262 7.895275 8.042112 7.079208 5.778765 48 H 7.782363 8.869584 8.853202 7.735898 6.466307 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153504 5.153251 5.736253 6.288614 6.283287 33 H 3.376237 4.281199 4.708286 4.423124 3.540918 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110480 37 H 8.322770 9.153668 10.512754 11.131988 10.466609 38 H 10.034777 10.649472 12.031933 12.830864 12.333499 39 H 8.112809 8.187439 9.485104 10.598491 10.547786 40 H 5.856731 6.111273 7.459375 8.456316 8.280006 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996694 4.612987 5.524561 5.913843 5.448511 48 H 2.664250 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416841 5.368467 5.232425 0.000000 35 H 2.801574 7.009692 4.402312 3.495440 0.000000 36 H 7.760877 9.333933 8.027173 5.261097 5.198824 37 H 9.092231 9.379516 9.047695 5.700487 6.826214 38 H 10.981850 10.316933 10.832702 7.061364 8.935765 39 H 9.387662 8.350522 9.762154 4.972645 8.039954 40 H 7.076334 7.173803 7.733720 2.705607 5.586094 41 H 3.358089 5.071131 4.978628 3.152771 4.414233 42 H 3.376667 6.974623 5.196629 6.903841 5.945103 43 H 2.129151 6.963893 3.774048 6.532880 4.527394 44 H 2.968444 5.152021 2.547915 3.531933 2.452933 45 H 4.131426 4.675695 3.710342 2.390065 3.254261 46 H 4.352828 7.437200 6.381845 2.560852 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199828 7.603749 5.766100 3.659102 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846341 10.142961 7.364179 5.437890 42 H 10.992449 12.210109 13.901705 11.580876 9.477870 43 H 9.605449 11.090985 13.059175 11.496335 9.191062 44 H 5.524090 6.711348 8.681656 7.993077 5.787302 45 H 4.824062 5.490444 7.199771 6.328469 4.282859 46 H 5.802480 6.807022 8.362273 6.283861 3.965566 47 H 5.430536 6.941646 8.820987 7.491686 5.123293 48 H 6.718706 8.074664 9.859147 7.989126 5.622511 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374902 6.438153 6.187994 4.650569 4.327995 47 H 4.723719 6.817599 6.074914 4.769185 4.904309 48 H 3.318258 5.105218 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190979865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792552789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2417 2148. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000002 0.000003820 0.000001219 2 9 0.000002234 0.000003249 0.000001485 3 9 -0.000001412 -0.000001102 -0.000000642 4 8 -0.000000650 -0.000000841 -0.000000397 5 7 0.000003286 -0.000000845 0.000000441 6 7 0.000003243 -0.000002586 -0.000000203 7 7 0.000005307 -0.000002071 0.000000392 8 7 -0.000001079 0.000000771 -0.000000020 9 7 -0.000003113 -0.000005876 -0.000002509 10 6 0.000004388 -0.000003159 -0.000000100 11 6 0.000004589 -0.000000548 0.000000780 12 6 0.000002225 0.000000440 0.000000584 13 6 0.000000256 0.000000676 0.000000263 14 6 -0.000000695 0.000002327 0.000000598 15 6 -0.000002661 0.000002558 0.000000273 16 6 -0.000000712 0.000002198 0.000000521 17 6 -0.000000421 0.000002551 0.000000721 18 6 -0.000000996 0.000000925 0.000000174 19 6 -0.000002720 -0.000004736 -0.000002041 20 6 -0.000001410 -0.000000516 -0.000000442 21 6 -0.000000989 -0.000000508 -0.000000381 22 6 -0.000001449 -0.000001878 -0.000000881 23 6 -0.000002302 -0.000003295 -0.000001515 24 6 -0.000002711 -0.000003314 -0.000001631 25 6 -0.000002296 -0.000001921 -0.000001078 26 6 0.000000332 0.000000890 0.000000334 27 6 -0.000000591 -0.000000229 -0.000000172 28 6 -0.000000516 -0.000000008 -0.000000125 29 6 0.000000410 0.000001288 0.000000497 30 6 0.000001328 0.000002394 0.000001064 31 6 0.000001289 0.000002168 0.000000944 32 1 0.000004629 -0.000004631 -0.000000527 33 1 0.000004879 0.000000777 0.000001234 34 1 -0.000000903 -0.000000824 -0.000000446 35 1 0.000000035 0.000003450 0.000001109 36 1 -0.000000215 0.000003014 0.000000909 37 1 -0.000000289 0.000000553 0.000000117 38 1 -0.000001084 -0.000001885 -0.000000816 39 1 -0.000003387 -0.000004405 -0.000002089 40 1 -0.000002616 -0.000001931 -0.000001151 41 1 -0.000001317 -0.000001259 -0.000000668 42 1 0.000000429 0.000001412 0.000000531 43 1 0.000002109 0.000003425 0.000001517 44 1 0.000002864 0.000001659 0.000001114 45 1 0.000002111 -0.000000028 0.000000424 46 1 -0.000003371 0.000001402 -0.000000240 47 1 -0.000003334 0.000003701 0.000000499 48 1 -0.000002698 0.000002750 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000010 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= 3.18D-12 DEPred=-1.63D-11 R=-1.95D-01 Trust test=-1.95D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00216 0.00296 0.00349 0.00655 Eigenvalues --- 0.00867 0.01160 0.01433 0.01692 0.01798 Eigenvalues --- 0.01852 0.01885 0.01943 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02226 0.02235 0.02242 Eigenvalues --- 0.02253 0.02260 0.02272 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02359 0.02521 Eigenvalues --- 0.02664 0.02781 0.02840 0.03847 0.04577 Eigenvalues --- 0.04953 0.05044 0.05408 0.05457 0.05594 Eigenvalues --- 0.05708 0.05957 0.06003 0.06520 0.06838 Eigenvalues --- 0.07696 0.07952 0.08310 0.09623 0.12875 Eigenvalues --- 0.15092 0.15586 0.15887 0.15915 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16022 Eigenvalues --- 0.16047 0.16100 0.16194 0.16828 0.17567 Eigenvalues --- 0.19107 0.19360 0.21377 0.22049 0.22280 Eigenvalues --- 0.22881 0.22893 0.23254 0.23890 0.24205 Eigenvalues --- 0.24605 0.24720 0.24957 0.24993 0.25073 Eigenvalues --- 0.25228 0.25644 0.25793 0.26160 0.27303 Eigenvalues --- 0.29573 0.30057 0.30841 0.31453 0.32632 Eigenvalues --- 0.33441 0.34231 0.34653 0.34960 0.35038 Eigenvalues --- 0.35092 0.35220 0.35346 0.35857 0.35952 Eigenvalues --- 0.35955 0.36005 0.36037 0.36070 0.36167 Eigenvalues --- 0.36452 0.36491 0.36610 0.36956 0.38538 Eigenvalues --- 0.39504 0.40670 0.41515 0.42630 0.42968 Eigenvalues --- 0.43337 0.44005 0.46135 0.46293 0.47005 Eigenvalues --- 0.47206 0.47401 0.47712 0.48196 0.48439 Eigenvalues --- 0.48863 0.49503 0.50329 0.51955 0.52720 Eigenvalues --- 0.53572 0.53923 0.54861 0.55913 0.60425 Eigenvalues --- 0.63779 0.67510 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.29000904D-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= 2.02349819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00000 0.00000 3.13345 D3 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 0.00000 0.00000 1.22898 D6 -0.86698 0.00000 0.00000 0.00000 0.00000 -0.86698 D7 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.690513D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100697 6.703117 2 9 0 -1.707143 11.025976 3.033194 3 9 0 2.316913 9.183282 -0.078964 4 8 0 1.179270 8.317542 4.484319 5 7 0 1.080568 11.284222 4.983510 6 7 0 2.361959 11.070304 5.345130 7 7 0 2.167747 13.017919 4.215785 8 7 0 -0.478476 7.325595 6.511439 9 7 0 3.572282 4.011917 12.032584 10 6 0 2.969802 12.137018 4.863591 11 6 0 0.986139 12.441977 4.309054 12 6 0 0.046437 10.312769 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255962 8.316073 4.393501 15 6 0 -1.256758 7.085933 3.485358 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169908 7.374467 8.070360 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818154 4.523528 11.316127 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204444 6.282066 10.080702 22 6 0 0.690307 5.670424 10.936742 23 6 0 1.888759 5.153185 10.434662 24 6 0 2.176256 5.255898 9.071127 25 6 0 1.271757 5.867254 8.223111 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219472 9.178810 1.991253 28 6 0 1.313096 9.636224 0.689993 29 6 0 0.414743 10.538067 0.151303 30 6 0 -0.614915 11.000265 0.959063 31 6 0 -0.705586 10.541006 2.257559 32 1 0 4.028917 12.287453 4.991153 33 1 0 0.050753 12.814643 3.926046 34 1 0 1.005184 7.864193 5.326177 35 1 0 -2.084649 8.969940 4.122701 36 1 0 -2.727078 7.230744 8.979681 37 1 0 -1.118460 6.693148 10.485081 38 1 0 0.472205 5.595964 11.992051 39 1 0 3.102187 4.855653 8.684525 40 1 0 1.487687 5.941765 7.167864 41 1 0 1.940032 8.476316 2.378071 42 1 0 0.523896 10.870665 -0.869992 43 1 0 -1.342562 11.711130 0.596729 44 1 0 -0.908175 10.830487 5.204899 45 1 0 0.196285 9.918733 6.241035 46 1 0 -0.403626 6.452332 3.719982 47 1 0 -2.170077 6.510797 3.625973 48 1 0 -1.192577 7.383740 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380448 3.412001 5.618820 3.010004 0.000000 6 N 6.194137 4.680235 5.743141 3.117282 1.348515 7 N 7.487574 4.514546 5.759475 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800232 4.520610 9 N 9.329093 12.572126 13.229079 9.013391 10.429981 10 C 7.358575 5.143790 5.794797 4.235357 2.076258 11 C 6.300195 3.299492 5.625367 4.132673 1.343207 12 C 3.965932 2.906499 5.891333 2.415213 1.441611 13 C 3.993317 2.857416 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753544 3.991396 5.465747 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299315 17 C 1.712331 6.238646 9.477069 4.996606 5.948144 18 C 2.538659 6.272748 8.765815 4.104598 5.463181 19 C 8.172584 11.461550 12.321227 7.984616 9.424873 20 C 3.975885 7.546077 9.495910 4.779375 6.238431 21 C 4.689342 8.627291 10.862463 6.113700 7.256320 22 C 6.060637 9.843565 11.676121 6.991430 8.191948 23 C 6.749771 10.109496 11.267711 6.776659 8.243655 24 C 6.283675 9.210386 9.958327 5.604146 7.365449 25 C 4.971441 7.900727 9.000713 4.471133 6.314674 26 C 5.202099 2.364524 3.614915 2.348165 2.873062 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737241 3.611890 2.346640 4.928514 4.934601 30 C 6.828645 2.344278 3.602020 4.779490 4.376239 31 C 5.526337 1.356437 4.054412 3.668097 3.342682 32 H 8.275945 6.190906 6.186511 4.913000 3.114369 33 H 6.216877 2.662088 5.861942 4.670025 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437980 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443360 7.127746 10.550512 6.053839 6.848228 37 H 4.411790 8.640056 11.384270 6.627772 7.495397 38 H 6.754910 10.700267 12.727184 8.017043 9.046880 39 H 7.106425 9.650911 9.805293 5.772697 7.688366 40 H 4.913499 7.290517 7.981953 3.597340 5.786104 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894438 43 H 7.263173 2.557091 4.498704 5.743642 5.029677 44 H 3.697296 2.322255 6.405754 3.345378 2.051825 45 H 3.621521 3.890921 6.706738 2.572182 2.056183 46 H 4.225622 4.805107 5.412154 2.562962 5.210230 47 H 3.540009 4.577394 6.403266 3.901180 5.932553 48 H 4.648213 3.725873 4.679934 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683941 0.000000 9 N 9.798354 12.007627 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852405 0.000000 11 C 2.201777 1.317803 5.759598 11.722072 2.082169 12 C 2.438614 3.586647 3.289185 9.914125 3.466210 13 C 3.203348 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888339 3.133741 10.287092 6.728804 16 C 4.966561 6.461944 1.301183 8.865993 6.184525 17 C 6.451659 8.094538 2.300774 7.744592 7.705963 18 C 5.729323 7.612616 1.376286 6.844229 7.034463 19 C 8.872497 11.090201 6.465630 1.159209 9.981155 20 C 6.207569 8.282582 2.455603 5.378171 7.503032 21 C 7.206892 9.241009 3.728764 4.819448 8.460174 22 C 7.951054 10.066766 4.867129 3.501042 9.159481 23 C 7.819178 10.030269 5.070980 2.586522 8.998855 24 C 6.908318 9.155511 4.228859 3.502371 8.104497 25 C 6.045084 8.245815 2.849543 4.821491 7.312980 26 C 3.636329 4.166633 4.412749 11.318214 4.269685 27 C 4.016406 4.537238 5.171994 11.535199 4.479395 28 C 4.982670 4.959587 6.514443 12.860447 5.139802 29 C 5.572321 5.073727 7.181166 13.918531 5.593803 30 C 5.301346 4.735016 6.659632 13.747454 5.421046 31 C 4.384414 4.269168 5.337223 12.509207 4.779868 32 H 2.094159 2.144465 6.873711 10.875419 1.077325 33 H 3.224622 2.146377 6.090483 12.474177 3.139906 34 H 3.481429 5.398649 1.973875 8.148982 4.725542 35 H 5.067365 5.871769 3.315077 10.915544 6.010555 36 H 7.338288 8.952397 3.340273 7.704739 8.571357 37 H 7.595519 9.492415 4.074236 5.620216 8.828972 38 H 8.815959 10.882582 5.825163 3.481569 9.991913 39 H 7.093757 9.352294 4.862517 3.484591 8.224071 40 H 5.512588 7.697351 2.492324 5.633413 6.774032 41 H 3.963613 4.904610 4.925249 10.761260 4.543014 42 H 6.484294 5.760041 8.249715 14.926873 6.360824 43 H 6.056521 5.208410 7.413728 14.635995 6.081445 44 H 3.281913 3.901859 3.765097 10.638829 4.106363 45 H 2.611304 4.194431 2.693099 8.934756 3.809270 46 H 5.622742 7.068572 2.925821 9.532199 6.708466 47 H 6.654619 7.842655 3.442575 10.482852 7.720390 48 H 5.887551 6.796171 4.133659 11.228719 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643748 4.773395 3.903998 4.683944 18 C 6.702850 4.263110 4.240454 3.656937 4.326851 19 C 10.731132 8.839314 8.886178 8.882824 9.191941 20 C 7.543386 5.242826 5.252543 4.913264 5.438676 21 C 8.524900 6.305156 6.508573 6.130834 6.726970 22 C 9.479858 7.377954 7.568574 7.321299 7.830572 23 C 9.563696 7.550762 7.589127 7.509244 7.869092 24 C 8.702497 6.692978 6.547920 6.559342 6.807013 25 C 7.656919 5.492816 5.293723 5.201152 5.506802 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009353 3.634206 2.525313 3.555684 3.569902 28 C 4.590943 4.769948 3.793247 4.696683 4.574079 29 C 4.608499 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637696 7.567139 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689458 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584495 5.823324 4.937121 5.689499 37 H 8.696073 6.479483 6.811927 6.305564 7.012099 38 H 10.303421 8.248514 8.534335 8.253697 8.807562 39 H 9.009702 7.140854 6.878936 7.027152 7.141841 40 H 7.118786 4.990466 4.561772 4.567498 4.733070 41 H 4.512768 3.891164 2.721137 3.781801 3.657693 42 H 5.431870 6.152617 5.413148 6.115407 6.038543 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210682 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265299 6.738287 27 C 4.829364 7.190208 6.534545 10.544227 7.368998 28 C 6.072513 8.468569 7.878819 11.887791 8.745111 29 C 6.522276 8.910681 8.509507 12.907531 9.521502 30 C 5.827669 8.132340 7.910469 12.688690 9.048796 31 C 4.498514 6.779370 6.559882 11.431730 7.715895 32 H 7.053435 8.487896 7.718810 10.087110 8.021647 33 H 5.477091 7.190423 7.022120 11.446152 8.014730 34 H 2.480548 4.225113 3.214554 7.094111 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850329 7.106886 6.274642 9.812466 6.928054 42 H 7.579574 9.970450 9.581588 13.930229 10.590080 43 H 6.472314 8.680225 8.600138 13.560187 9.809271 44 H 3.046099 4.663358 4.600720 9.539936 5.745621 45 H 2.628579 3.926651 3.452488 7.857416 4.313116 46 H 2.745294 4.784963 4.142600 8.473581 5.016045 47 H 2.699472 4.527526 4.395828 9.379240 5.559911 48 H 3.427650 5.714222 5.375811 10.151172 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015828 9.055594 9.005371 7.893692 6.682497 27 C 8.709641 9.623438 9.377886 8.150416 7.057279 28 C 10.086561 11.005058 10.741861 9.496089 8.423462 29 C 10.820808 11.836198 11.701160 10.515108 9.365097 30 C 10.277849 11.387049 11.412436 10.324435 9.092509 31 C 8.921394 10.049841 10.130363 9.091869 7.832091 32 H 8.938094 9.501654 9.225499 8.337943 7.698470 33 H 8.978834 10.029893 10.219504 9.387451 8.259650 34 H 5.154787 6.032430 5.850375 4.711609 3.528605 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291202 9.093167 8.715187 7.431278 6.435704 42 H 11.895521 12.902293 12.741570 11.536106 10.405669 43 H 10.987074 12.146545 12.256957 11.219069 9.957271 44 H 6.704985 7.876257 8.210056 7.452347 6.204466 45 H 5.303675 6.351523 6.569735 5.802735 4.636782 46 H 6.366115 7.340960 7.213164 6.059868 4.840185 47 H 6.751263 7.895274 8.042107 7.079200 5.778758 48 H 7.782362 8.869582 8.853198 7.735892 6.466302 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153256 5.736260 6.288621 6.283294 33 H 3.376232 4.281192 4.708279 4.423118 3.540914 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937287 9.110479 37 H 8.322766 9.153664 10.512750 11.131984 10.466605 38 H 10.034774 10.649468 12.031929 12.830861 12.333496 39 H 8.112813 8.187442 9.485107 10.598494 10.547790 40 H 5.856736 6.111277 7.459378 8.456319 8.280010 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324567 47 H 3.996694 4.612987 5.524561 5.913842 5.448510 48 H 2.664250 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919815 4.151888 0.000000 34 H 4.416841 5.368467 5.232424 0.000000 35 H 2.801574 7.009693 4.402312 3.495440 0.000000 36 H 7.760876 9.333924 8.027172 5.261095 5.198825 37 H 9.092227 9.379498 9.047690 5.700482 6.826213 38 H 10.981848 10.316918 10.832700 7.061360 8.935765 39 H 9.387666 8.350538 9.762167 4.972649 8.039955 40 H 7.076339 7.173819 7.733732 2.705615 5.586095 41 H 3.358089 5.071134 4.978622 3.152771 4.414233 42 H 3.376666 6.974631 5.196623 6.903841 5.945102 43 H 2.129151 6.963900 3.774045 6.532880 4.527393 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675694 3.710343 2.390066 3.254260 46 H 4.352829 7.437200 6.381843 2.560851 3.053911 47 H 4.501098 8.582599 6.690337 3.847682 2.510263 48 H 3.199828 7.603751 5.766098 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180136 8.846337 10.142956 7.364182 5.437894 42 H 10.992448 12.210105 13.901701 11.580879 9.477874 43 H 9.605448 11.090982 13.059173 11.496339 9.191067 44 H 5.524087 6.711343 8.681655 7.993088 5.787314 45 H 4.824056 5.490435 7.199767 6.328482 4.282874 46 H 5.802481 6.807022 8.362271 6.283852 3.965556 47 H 5.430540 6.941650 8.820988 7.491676 5.123282 48 H 6.718708 8.074665 9.859146 7.989119 5.622504 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650569 4.327994 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105218 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190956423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792529346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000000 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2355. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2355. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2849 1475. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 0.000000110 0.000003768 0.000001200 2 9 0.000002264 0.000003250 0.000001462 3 9 -0.000001374 -0.000001121 -0.000000680 4 8 -0.000000666 -0.000000843 -0.000000417 5 7 0.000003249 -0.000000748 0.000000310 6 7 0.000003300 -0.000002598 -0.000000054 7 7 0.000005203 -0.000002056 0.000000519 8 7 -0.000000994 0.000000780 -0.000000079 9 7 -0.000003114 -0.000005867 -0.000002503 10 6 0.000004443 -0.000003216 -0.000000274 11 6 0.000004582 -0.000000514 0.000000773 12 6 0.000002160 0.000000380 0.000000576 13 6 0.000000277 0.000000708 0.000000217 14 6 -0.000000694 0.000002308 0.000000652 15 6 -0.000002652 0.000002572 0.000000277 16 6 -0.000000879 0.000002287 0.000000419 17 6 -0.000000407 0.000002547 0.000000657 18 6 -0.000001083 0.000000881 0.000000427 19 6 -0.000002648 -0.000004791 -0.000001985 20 6 -0.000001396 -0.000000508 -0.000000467 21 6 -0.000000988 -0.000000524 -0.000000416 22 6 -0.000001512 -0.000001863 -0.000000881 23 6 -0.000002345 -0.000003265 -0.000001536 24 6 -0.000002683 -0.000003295 -0.000001677 25 6 -0.000002324 -0.000001896 -0.000001053 26 6 0.000000304 0.000000931 0.000000303 27 6 -0.000000636 -0.000000216 -0.000000124 28 6 -0.000000538 -0.000000015 -0.000000071 29 6 0.000000402 0.000001307 0.000000466 30 6 0.000001315 0.000002391 0.000001112 31 6 0.000001335 0.000002120 0.000000986 32 1 0.000004637 -0.000004635 -0.000000528 33 1 0.000004922 0.000000743 0.000001266 34 1 -0.000000889 -0.000000830 -0.000000434 35 1 0.000000046 0.000003438 0.000001121 36 1 -0.000000205 0.000003014 0.000000898 37 1 -0.000000297 0.000000530 0.000000115 38 1 -0.000001087 -0.000001905 -0.000000817 39 1 -0.000003369 -0.000004391 -0.000002086 40 1 -0.000002597 -0.000001917 -0.000001170 41 1 -0.000001314 -0.000001266 -0.000000681 42 1 0.000000429 0.000001414 0.000000524 43 1 0.000002111 0.000003431 0.000001509 44 1 0.000002895 0.000001657 0.000001114 45 1 0.000002121 -0.000000019 0.000000436 46 1 -0.000003376 0.000001400 -0.000000243 47 1 -0.000003336 0.000003693 0.000000497 48 1 -0.000002703 0.000002749 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 Trust test= 0.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00137 0.00220 0.00308 0.00349 0.00659 Eigenvalues --- 0.00865 0.01165 0.01433 0.01692 0.01798 Eigenvalues --- 0.01854 0.01890 0.01943 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02243 Eigenvalues --- 0.02253 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02324 0.02363 0.02537 Eigenvalues --- 0.02699 0.02794 0.02826 0.03857 0.04582 Eigenvalues --- 0.04987 0.05052 0.05438 0.05460 0.05598 Eigenvalues --- 0.05709 0.05955 0.06099 0.06520 0.06905 Eigenvalues --- 0.07716 0.08109 0.08317 0.09629 0.12888 Eigenvalues --- 0.15222 0.15593 0.15895 0.15917 0.15998 Eigenvalues --- 0.16000 0.16003 0.16007 0.16011 0.16021 Eigenvalues --- 0.16050 0.16109 0.16197 0.16822 0.17567 Eigenvalues --- 0.19128 0.19375 0.21516 0.22051 0.22259 Eigenvalues --- 0.22858 0.22928 0.23289 0.23885 0.24215 Eigenvalues --- 0.24610 0.24739 0.24995 0.25029 0.25085 Eigenvalues --- 0.25250 0.25662 0.25798 0.26309 0.27271 Eigenvalues --- 0.29566 0.30092 0.30845 0.31486 0.32658 Eigenvalues --- 0.33418 0.34194 0.34679 0.34962 0.35040 Eigenvalues --- 0.35095 0.35230 0.35348 0.35861 0.35952 Eigenvalues --- 0.35963 0.36005 0.36037 0.36073 0.36179 Eigenvalues --- 0.36459 0.36492 0.36602 0.36992 0.38508 Eigenvalues --- 0.39496 0.40696 0.41611 0.42712 0.42969 Eigenvalues --- 0.43331 0.44008 0.46140 0.46274 0.47033 Eigenvalues --- 0.47230 0.47412 0.47699 0.48212 0.48595 Eigenvalues --- 0.48865 0.49491 0.50496 0.51973 0.52897 Eigenvalues --- 0.53612 0.53951 0.54883 0.55903 0.60417 Eigenvalues --- 0.63826 0.67488 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.07178726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36962429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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-0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.764661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901585 8.100637 6.703094 2 9 0 -1.707116 11.026005 3.033228 3 9 0 2.316874 9.183271 -0.078991 4 8 0 1.179260 8.317503 4.484294 5 7 0 1.080605 11.284192 4.983503 6 7 0 2.362008 11.070245 5.345065 7 7 0 2.167777 13.017898 4.215788 8 7 0 -0.478477 7.325604 6.511443 9 7 0 3.572297 4.012004 12.032627 10 6 0 2.969846 12.136964 4.863532 11 6 0 0.986164 12.441971 4.309089 12 6 0 0.046471 10.312745 5.238654 13 6 0 0.063911 9.133617 4.236205 14 6 0 -1.255971 8.316078 4.393501 15 6 0 -1.256797 7.085947 3.485345 16 6 0 -1.425142 7.892684 5.822007 17 6 0 -2.169933 7.374411 8.070338 18 6 0 -0.876130 7.028270 7.795043 19 6 0 2.818165 4.523595 11.316161 20 6 0 0.069860 6.386681 8.713201 21 6 0 -0.204497 6.281993 10.080690 22 6 0 0.690260 5.670372 10.936740 23 6 0 1.888764 5.153229 10.434685 24 6 0 2.176306 5.256016 9.071165 25 6 0 1.271801 5.867350 8.223140 26 6 0 0.189270 9.631599 2.808899 27 6 0 1.219453 9.178797 1.991236 28 6 0 1.313072 9.636223 0.689981 29 6 0 0.414730 10.538088 0.151310 30 6 0 -0.614911 11.000296 0.959085 31 6 0 -0.705577 10.541025 2.257577 32 1 0 4.028970 12.287380 4.991054 33 1 0 0.050768 12.814660 3.926131 34 1 0 1.005182 7.864165 5.326159 35 1 0 -2.084649 8.969962 4.122715 36 1 0 -2.727112 7.230670 8.979651 37 1 0 -1.118555 6.692997 10.485053 38 1 0 0.472122 5.595854 11.992038 39 1 0 3.102277 4.855845 8.684582 40 1 0 1.487768 5.941916 7.167905 41 1 0 1.940004 8.476285 2.378039 42 1 0 0.523879 10.870696 -0.869983 43 1 0 -1.342548 11.711179 0.596767 44 1 0 -0.908137 10.830474 5.204925 45 1 0 0.196332 9.918700 6.241035 46 1 0 -0.403672 6.452331 3.719951 47 1 0 -2.170123 6.510823 3.625966 48 1 0 -1.192625 7.383765 2.440334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842773 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650098 4.215773 4.781975 0.000000 5 N 5.380507 3.411982 5.618814 3.010014 0.000000 6 N 6.194209 4.680205 5.743090 3.117275 1.348515 7 N 7.487628 4.514520 5.759490 4.810714 2.185649 8 N 2.551246 5.224988 7.395859 2.800231 4.520592 9 N 9.329094 12.572096 13.229111 9.013395 10.429929 10 C 7.358644 5.143756 5.794757 4.235363 2.076258 11 C 6.300241 3.299476 5.625403 4.132701 1.343207 12 C 3.965986 2.906495 5.891331 2.415214 1.441612 13 C 3.993339 2.857415 4.868185 1.404135 2.493410 14 C 2.844060 3.065548 5.789683 2.436923 3.823270 15 C 3.753509 3.991397 5.465747 2.906717 5.033208 16 C 1.731890 4.204104 7.105637 2.958523 4.299324 17 C 1.712330 6.238655 9.477077 4.996623 5.948188 18 C 2.538659 6.272743 8.765827 4.104609 5.463190 19 C 8.172586 11.461522 12.321257 7.984620 9.424826 20 C 3.975885 7.546063 9.495927 4.779383 6.238419 21 C 4.689340 8.627296 10.862497 6.113734 7.256363 22 C 6.060635 9.843562 11.676158 6.991458 8.191970 23 C 6.749772 10.109471 11.267737 6.776664 8.243616 24 C 6.283678 9.210344 9.958336 5.604123 7.365355 25 C 4.971445 7.900687 9.000716 4.471106 6.314585 26 C 5.202113 2.364523 3.614915 2.348164 2.873055 27 C 6.351928 3.614240 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604799 29 C 7.737247 3.611890 2.346640 4.928514 4.934587 30 C 6.828656 2.344278 3.602020 4.779490 4.376220 31 C 5.526352 1.356436 4.054412 3.668096 3.342665 32 H 8.276019 6.190867 6.186446 4.913000 3.114369 33 H 6.216907 2.662090 5.862015 4.670060 2.126248 34 H 4.149060 4.755137 5.716312 0.971883 3.437977 35 H 2.842792 2.357292 6.088780 3.348066 4.014406 36 H 2.443358 7.127756 10.550519 6.053858 6.848281 37 H 4.411786 8.640084 11.384316 6.627826 7.495494 38 H 6.754906 10.700275 12.727231 8.017084 9.046933 39 H 7.106429 9.650852 9.805289 5.772651 7.688225 40 H 4.913506 7.290459 7.981936 3.597271 5.785958 41 H 6.502938 4.497981 2.584348 2.245050 3.925729 42 H 8.761194 4.498501 2.586098 5.967964 5.894423 43 H 7.263184 2.557092 4.498704 5.743642 5.029656 44 H 3.697345 2.322255 6.405758 3.345379 2.051824 45 H 3.621594 3.890921 6.706734 2.572182 2.056185 46 H 4.225592 4.805107 5.412150 2.562960 5.210233 47 H 3.539952 4.577398 6.403267 3.901178 5.932553 48 H 4.648180 3.725873 4.679936 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683928 0.000000 9 N 9.798319 12.007571 7.607378 0.000000 10 C 1.318799 1.356072 6.144569 10.852366 0.000000 11 C 2.201777 1.317803 5.759578 11.722008 2.082169 12 C 2.438614 3.586648 3.289160 9.914074 3.466210 13 C 3.203334 4.417500 2.956316 9.966138 4.225884 14 C 4.645501 5.818998 2.463983 10.009669 5.716435 15 C 5.694641 6.888345 3.133766 10.287143 6.728795 16 C 4.966575 6.461951 1.301183 8.865996 6.184538 17 C 6.451728 8.094580 2.300774 7.744593 7.706027 18 C 5.729354 7.612626 1.376286 6.844231 7.034490 19 C 8.872469 11.090152 6.465634 1.159209 9.981123 20 C 6.207581 8.282573 2.455604 5.378173 7.503042 21 C 7.206973 9.241059 3.728769 4.819448 8.460253 22 C 7.951113 10.066796 4.867134 3.501042 9.159540 23 C 7.819160 10.030231 5.070983 2.586523 8.998835 24 C 6.908225 9.155412 4.228859 3.502373 8.104402 25 C 6.044997 8.245725 2.849541 4.821492 7.312892 26 C 3.636293 4.166635 4.412746 11.318210 4.269658 27 C 4.016363 4.537251 5.171997 11.535214 4.479365 28 C 4.982619 4.959593 6.514448 12.860465 5.139760 29 C 5.572268 5.073718 7.181168 13.918539 5.593752 30 C 5.301297 4.734995 6.659628 13.747446 5.420996 31 C 4.384373 4.269151 5.337217 12.509194 4.779828 32 H 2.094159 2.144465 6.873709 10.875392 1.077325 33 H 3.224622 2.146377 6.090458 12.474102 3.139906 34 H 3.481420 5.398659 1.973877 8.148984 4.725542 35 H 5.067355 5.871761 3.315075 10.915544 6.010544 36 H 7.338372 8.952449 3.340273 7.704741 8.571435 37 H 7.595663 9.492524 4.074244 5.620214 8.829116 38 H 8.816058 10.882648 5.825169 3.481569 9.992014 39 H 7.093599 9.352140 4.862515 3.484593 8.223908 40 H 5.512422 7.697202 2.492319 5.633413 6.773870 41 H 3.963579 4.904635 4.925256 10.761285 4.542997 42 H 6.484239 5.760030 8.249718 14.926884 6.360769 43 H 6.056473 5.208380 7.413723 14.635980 6.081392 44 H 3.281916 3.901853 3.765064 10.638766 4.106363 45 H 2.611316 4.194430 2.693071 8.934693 3.809277 46 H 5.622732 7.068584 2.925855 9.532267 6.708462 47 H 6.654610 7.842658 3.442603 10.482912 7.720383 48 H 5.887530 6.796175 4.133681 11.228774 6.766902 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435268 1.547757 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864846 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891823 2.504388 1.499503 2.477731 17 C 7.056069 4.643780 4.773410 3.903997 4.683929 18 C 6.702848 4.263108 4.240459 3.656940 4.326861 19 C 10.731074 8.839267 8.886169 8.882833 9.191988 20 C 7.543365 5.242805 5.252541 4.913268 5.438701 21 C 8.524927 6.305178 6.508595 6.130841 6.726980 22 C 9.479866 7.377959 7.568590 7.321307 7.830592 23 C 9.563648 7.550721 7.589119 7.509252 7.869134 24 C 8.702399 6.692895 6.547889 6.559348 6.807072 25 C 7.656828 5.492734 5.293690 5.201156 5.506858 26 C 3.283870 2.527461 1.516873 2.516005 3.004835 27 C 4.009386 3.634205 2.525312 3.555683 3.569901 28 C 4.590973 4.769946 3.793247 4.696683 4.574079 29 C 4.608518 5.105631 4.333818 5.071959 5.082034 30 C 3.983013 4.384616 3.832076 4.405815 4.702780 31 C 3.268682 3.082938 2.547131 3.132969 3.707941 32 H 3.122121 4.452054 5.122276 6.637688 7.567126 33 H 1.077275 2.825299 3.694103 4.707786 5.892552 34 H 4.689467 2.631032 1.919766 2.487345 3.018405 35 H 4.638909 2.755006 2.157770 1.089769 2.154319 36 H 7.922135 5.584534 5.823341 4.937119 5.689479 37 H 8.696152 6.479549 6.811971 6.305574 7.012091 38 H 10.303458 8.248541 8.534362 8.253706 8.807574 39 H 9.009561 7.140738 6.878886 7.027155 7.141915 40 H 7.118648 4.990340 4.561709 4.567500 4.733148 41 H 4.512807 3.891166 2.721138 3.781800 3.657691 42 H 5.431888 6.152615 5.413148 6.115407 6.038544 43 H 4.442781 5.043026 4.676266 5.094056 5.453807 44 H 2.643449 1.086488 2.182342 2.664880 4.135215 45 H 3.274621 1.087427 2.157136 2.844462 4.210689 46 H 6.176935 4.172755 2.770279 2.157229 1.088271 47 H 6.753319 4.687074 3.498906 2.164192 1.088442 48 H 5.815911 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222948 1.367306 0.000000 19 C 7.716356 6.598760 5.685023 0.000000 20 C 3.586375 2.530921 1.466135 4.218965 0.000000 21 C 4.713882 3.016261 2.496439 3.708751 1.398663 22 C 5.964402 4.393257 3.764004 2.446843 2.417047 23 C 6.305822 5.195845 4.257714 1.427314 2.791652 24 C 5.520823 4.937515 3.753231 2.447127 2.417365 25 C 4.140160 3.760334 2.478833 3.709946 1.398043 26 C 3.835227 6.192211 5.724860 10.265296 6.738289 27 C 4.829365 7.190218 6.534555 10.544240 7.369008 28 C 6.072514 8.468577 7.878828 11.887808 8.745122 29 C 6.522277 8.910688 8.509512 12.907538 9.521508 30 C 5.827669 8.132346 7.910470 12.688684 9.048794 31 C 4.498515 6.779379 6.559883 11.431718 7.715890 32 H 7.053451 8.487971 7.718847 10.087091 8.021669 33 H 5.477089 7.190430 7.022103 11.446082 8.014694 34 H 2.480555 4.225131 3.214567 7.094113 3.811803 35 H 2.117325 4.258730 4.326277 9.775143 5.691029 36 H 3.479096 1.076086 2.206898 6.598305 2.933661 37 H 4.824649 2.720398 2.721641 4.571084 2.155369 38 H 6.851593 5.052073 4.635123 2.666546 3.396762 39 H 6.157456 5.875089 4.619355 2.667643 3.397033 40 H 3.755261 4.030534 2.676095 4.581443 2.143879 41 H 4.850331 7.106897 6.274655 9.812490 6.928071 42 H 7.579575 9.970455 9.581593 13.930238 10.590087 43 H 6.472315 8.680230 8.600137 13.560174 9.809266 44 H 3.046094 4.663378 4.600705 9.539877 5.745588 45 H 2.628593 3.926699 3.452492 7.857358 4.313092 46 H 2.745297 4.784954 4.142619 8.473645 5.016083 47 H 2.699469 4.527498 4.395836 9.379296 5.559937 48 H 3.427648 5.714208 5.375821 10.151223 6.475872 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015850 9.055612 9.005370 7.893670 6.682473 27 C 8.709671 9.623467 9.377899 8.150409 7.057269 28 C 10.086590 11.005087 10.741876 9.496085 8.423455 29 C 10.820831 11.836219 11.701166 10.515097 9.365085 30 C 10.277865 11.387061 11.412430 10.324412 9.092486 31 C 8.921409 10.049850 10.130352 9.091840 7.832063 32 H 8.938194 9.501735 9.225492 8.337850 7.698386 33 H 8.978836 10.029877 10.219443 9.387353 8.259560 34 H 5.154819 6.032455 5.850378 4.711586 3.528577 35 H 6.801295 8.063395 8.378330 7.512409 6.140475 36 H 2.911334 4.235936 5.266801 5.286884 4.292116 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291239 9.093205 8.715209 7.431279 6.435701 42 H 11.895544 12.902316 12.741579 11.536099 10.405659 43 H 10.987085 12.146551 12.256946 11.219042 9.957245 44 H 6.704989 7.876244 8.210003 7.452260 6.204381 45 H 5.303702 6.351527 6.569683 5.802633 4.636681 46 H 6.366136 7.340993 7.213222 6.059946 4.840260 47 H 6.751261 7.895288 8.042157 7.079279 5.778833 48 H 7.782374 8.869605 8.853242 7.735952 6.466356 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153471 5.153210 5.736197 6.288551 6.283230 33 H 3.376280 4.281255 4.708348 4.423180 3.540961 34 H 3.182159 3.591083 4.972840 5.854705 5.615279 35 H 2.708243 3.937500 4.875662 4.947523 4.036204 36 H 7.235187 8.258845 9.530394 9.937294 9.110486 37 H 8.322807 9.153709 10.512793 11.132023 10.466639 38 H 10.034803 10.649507 12.031968 12.830893 12.333518 39 H 8.112774 8.187418 9.485089 10.598469 10.547752 40 H 5.856688 6.111243 7.459351 8.456289 8.279970 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895262 4.193146 5.171530 5.232064 4.259340 45 H 3.444130 4.433398 5.669312 6.125038 5.452243 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996695 4.612987 5.524561 5.913845 5.448514 48 H 2.664250 3.040057 3.796817 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739127 0.000000 33 H 2.919853 4.151888 0.000000 34 H 4.416840 5.368466 5.232436 0.000000 35 H 2.801575 7.009680 4.402313 3.495442 0.000000 36 H 7.760885 9.334017 8.027181 5.261116 5.198819 37 H 9.092261 9.379667 9.047736 5.700532 6.826217 38 H 10.981867 10.317047 10.832707 7.061397 8.935766 39 H 9.387621 8.350367 9.762034 4.972606 8.039950 40 H 7.076290 7.173653 7.733607 2.705542 5.586090 41 H 3.358089 5.071101 4.978685 3.152776 4.414232 42 H 3.376667 6.974554 5.196686 6.903844 5.945102 43 H 2.129151 6.963833 3.774078 6.532879 4.527395 44 H 2.968446 5.152023 2.547903 3.531922 2.452930 45 H 4.131424 4.675704 3.710331 2.390052 3.254268 46 H 4.352828 7.437191 6.381870 2.560868 3.053911 47 H 4.501101 8.582588 6.690352 3.847694 2.510264 48 H 3.199829 7.603727 5.766129 3.659116 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267770 0.000000 38 H 4.688517 2.450506 0.000000 39 H 6.301479 4.942899 4.290058 0.000000 40 H 4.765346 4.284917 4.942019 2.467084 0.000000 41 H 8.180148 8.846387 10.143004 7.364167 5.437864 42 H 10.992453 12.210143 13.901734 11.580859 9.477847 43 H 9.605454 11.091011 13.059189 11.496297 9.191025 44 H 5.524113 6.711388 8.681662 7.992974 5.787197 45 H 4.824112 5.490516 7.199798 6.328344 4.282721 46 H 5.802468 6.807024 8.362295 6.283948 3.965659 47 H 5.430503 6.941618 8.820986 7.491780 5.123393 48 H 6.718688 8.074661 9.859161 7.989193 5.622577 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652461 6.241538 4.711632 0.000000 45 H 4.477018 7.181933 6.118734 1.767684 0.000000 46 H 3.374898 6.438152 6.187993 4.650567 4.328000 47 H 4.723718 6.817601 6.074918 4.769183 4.904316 48 H 3.318260 5.105219 4.706137 4.427606 4.774979 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191186993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792759956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000011 -0.000026 0.000029 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2258 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000125 0.000004083 0.000001355 2 9 0.000002143 0.000003243 0.000001550 3 9 -0.000001617 -0.000001029 -0.000000494 4 8 -0.000000474 -0.000000891 -0.000000337 5 7 0.000002992 -0.000001032 0.000001061 6 7 0.000003285 -0.000002749 -0.000000661 7 7 0.000005242 -0.000002091 0.000000467 8 7 -0.000001009 0.000000790 -0.000000014 9 7 -0.000003053 -0.000005928 -0.000002508 10 6 0.000004262 -0.000002840 0.000000142 11 6 0.000004820 -0.000000892 0.000000181 12 6 0.000002418 0.000000746 0.000000683 13 6 0.000000096 0.000000621 0.000000535 14 6 -0.000000507 0.000002493 0.000000510 15 6 -0.000002781 0.000002483 0.000000218 16 6 -0.000000786 0.000001949 0.000000833 17 6 -0.000000504 0.000002496 0.000000731 18 6 -0.000000923 0.000001078 -0.000000174 19 6 -0.000003068 -0.000004496 -0.000002272 20 6 -0.000001481 -0.000000503 -0.000000423 21 6 -0.000000987 -0.000000518 -0.000000147 22 6 -0.000001429 -0.000001876 -0.000000904 23 6 -0.000002061 -0.000003434 -0.000001390 24 6 -0.000002857 -0.000003268 -0.000001627 25 6 -0.000001992 -0.000002096 -0.000001169 26 6 0.000000484 0.000000755 0.000000386 27 6 -0.000000502 -0.000000349 -0.000000160 28 6 -0.000000346 0.000000011 -0.000000524 29 6 0.000000463 0.000001227 0.000000606 30 6 0.000001293 0.000002440 0.000001071 31 6 0.000001133 0.000002322 0.000000680 32 1 0.000004667 -0.000004669 -0.000000496 33 1 0.000004885 0.000000961 0.000001240 34 1 -0.000000965 -0.000000769 -0.000000548 35 1 -0.000000004 0.000003442 0.000001056 36 1 -0.000000225 0.000002920 0.000000944 37 1 -0.000000275 0.000000581 0.000000109 38 1 -0.000001104 -0.000001867 -0.000000816 39 1 -0.000003391 -0.000004405 -0.000002104 40 1 -0.000002643 -0.000001945 -0.000001108 41 1 -0.000001356 -0.000001222 -0.000000593 42 1 0.000000460 0.000001395 0.000000532 43 1 0.000002104 0.000003416 0.000001541 44 1 0.000002854 0.000001641 0.000001169 45 1 0.000002100 -0.000000113 0.000000362 46 1 -0.000003323 0.000001416 -0.000000233 47 1 -0.000003273 0.000003772 0.000000512 48 1 -0.000002638 0.000002702 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000087 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= 1.41D-11 DEPred=-2.76D-11 R=-5.10D-01 Trust test=-5.10D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00211 0.00284 0.00350 0.00653 Eigenvalues --- 0.00862 0.01164 0.01428 0.01691 0.01799 Eigenvalues --- 0.01851 0.01887 0.01942 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02362 0.02522 Eigenvalues --- 0.02665 0.02787 0.02860 0.03863 0.04581 Eigenvalues --- 0.04954 0.05036 0.05418 0.05455 0.05597 Eigenvalues --- 0.05709 0.05967 0.05987 0.06522 0.06831 Eigenvalues --- 0.07666 0.07918 0.08300 0.09631 0.12876 Eigenvalues --- 0.15108 0.15563 0.15890 0.15912 0.15999 Eigenvalues --- 0.16000 0.16003 0.16007 0.16010 0.16021 Eigenvalues --- 0.16044 0.16107 0.16193 0.16841 0.17576 Eigenvalues --- 0.19107 0.19389 0.21390 0.22049 0.22281 Eigenvalues --- 0.22842 0.22894 0.23209 0.23886 0.24209 Eigenvalues --- 0.24601 0.24733 0.24990 0.25003 0.25065 Eigenvalues --- 0.25182 0.25647 0.25793 0.26223 0.27318 Eigenvalues --- 0.29568 0.30047 0.30830 0.31496 0.32628 Eigenvalues --- 0.33488 0.34266 0.34632 0.34960 0.35043 Eigenvalues --- 0.35090 0.35215 0.35350 0.35857 0.35952 Eigenvalues --- 0.35959 0.36004 0.36036 0.36072 0.36172 Eigenvalues --- 0.36451 0.36491 0.36606 0.36995 0.38533 Eigenvalues --- 0.39485 0.40698 0.41507 0.42642 0.42979 Eigenvalues --- 0.43372 0.44026 0.46139 0.46289 0.47007 Eigenvalues --- 0.47205 0.47425 0.47704 0.48210 0.48499 Eigenvalues --- 0.48863 0.49532 0.50352 0.51955 0.52792 Eigenvalues --- 0.53551 0.53957 0.54862 0.55905 0.60425 Eigenvalues --- 0.63755 0.67496 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.16364635D-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: 0.38573 0.61427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 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-3.14123 D97 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.348413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100678 6.703110 2 9 0 -1.707133 11.025987 3.033206 3 9 0 2.316897 9.183274 -0.078974 4 8 0 1.179266 8.317530 4.484310 5 7 0 1.080582 11.284212 4.983507 6 7 0 2.361977 11.070284 5.345108 7 7 0 2.167762 13.017909 4.215783 8 7 0 -0.478477 7.325600 6.511442 9 7 0 3.572289 4.011948 12.032598 10 6 0 2.969820 12.136998 4.863571 11 6 0 0.986152 12.441974 4.309062 12 6 0 0.046450 10.312762 5.238650 13 6 0 0.063908 9.133628 4.236209 14 6 0 -1.255966 8.316076 4.393503 15 6 0 -1.256772 7.085939 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169917 7.374447 8.070353 18 6 0 -0.876123 7.028282 7.795047 19 6 0 2.818158 4.523551 11.316139 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204467 6.282031 10.080696 22 6 0 0.690286 5.670397 10.936740 23 6 0 1.888761 5.153201 10.434670 24 6 0 2.176278 5.255949 9.071142 25 6 0 1.271776 5.867296 8.223123 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219464 9.178804 1.991247 28 6 0 1.313086 9.636221 0.689988 29 6 0 0.414737 10.538072 0.151305 30 6 0 -0.614915 11.000275 0.959070 31 6 0 -0.705584 10.541013 2.257565 32 1 0 4.028938 12.287426 4.991120 33 1 0 0.050763 12.814648 3.926070 34 1 0 1.005182 7.864184 5.326171 35 1 0 -2.084649 8.969949 4.122707 36 1 0 -2.727091 7.230718 8.979671 37 1 0 -1.118501 6.693078 10.485069 38 1 0 0.472168 5.595909 11.992044 39 1 0 3.102227 4.855736 8.684548 40 1 0 1.487723 5.941833 7.167881 41 1 0 1.940021 8.476304 2.378060 42 1 0 0.523888 10.870673 -0.869990 43 1 0 -1.342558 11.711147 0.596742 44 1 0 -0.908161 10.830485 5.204908 45 1 0 0.196303 9.918723 6.241035 46 1 0 -0.403642 6.452333 3.719973 47 1 0 -2.170094 6.510807 3.625973 48 1 0 -1.192595 7.383749 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380470 3.411995 5.618819 3.010007 0.000000 6 N 6.194163 4.680226 5.743127 3.117280 1.348515 7 N 7.487595 4.514538 5.759480 4.810696 2.185650 8 N 2.551247 5.224996 7.395854 2.800232 4.520604 9 N 9.329093 12.572116 13.229089 9.013392 10.429962 10 C 7.358601 5.143780 5.794786 4.235358 2.076258 11 C 6.300214 3.299486 5.625377 4.132680 1.343207 12 C 3.965953 2.906498 5.891333 2.415213 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204104 7.105635 2.958522 4.299319 17 C 1.712331 6.238651 9.477072 4.996612 5.948162 18 C 2.538659 6.272747 8.765819 4.104603 5.463185 19 C 8.172585 11.461540 12.321237 7.984617 9.424857 20 C 3.975885 7.546073 9.495916 4.779378 6.238428 21 C 4.689341 8.627297 10.862477 6.113715 7.256343 22 C 6.060636 9.843567 11.676135 6.991442 8.191962 23 C 6.749772 10.109488 11.267719 6.776661 8.243642 24 C 6.283676 9.210369 9.958327 5.604135 7.365410 25 C 4.971443 7.900711 9.000711 4.471120 6.314637 26 C 5.202105 2.364523 3.614915 2.348165 2.873060 27 C 6.351923 3.614240 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604805 29 C 7.737243 3.611890 2.346640 4.928514 4.934597 30 C 6.828649 2.344278 3.602020 4.779490 4.376233 31 C 5.526343 1.356436 4.054412 3.668096 3.342677 32 H 8.275972 6.190894 6.186493 4.912999 3.114369 33 H 6.216891 2.662088 5.861963 4.670035 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088780 3.348067 4.014409 36 H 2.443359 7.127751 10.550514 6.053846 6.848250 37 H 4.411789 8.640073 11.384290 6.627796 7.495443 38 H 6.754908 10.700275 12.727203 8.017061 9.046908 39 H 7.106427 9.650886 9.805287 5.772675 7.688306 40 H 4.913502 7.290491 7.981941 3.597309 5.786041 41 H 6.502934 4.497981 2.584349 2.245050 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894433 43 H 7.263177 2.557091 4.498704 5.743642 5.029671 44 H 3.697315 2.322255 6.405756 3.345379 2.051825 45 H 3.621548 3.890921 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412151 2.562961 5.210230 47 H 3.539988 4.577396 6.403265 3.901179 5.932553 48 H 4.648201 3.725874 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798340 12.007607 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852390 0.000000 11 C 2.201777 1.317803 5.759591 11.722049 2.082169 12 C 2.438614 3.586648 3.289177 9.914107 3.466210 13 C 3.203344 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133749 10.287109 6.728801 16 C 4.966566 6.461947 1.301183 8.865994 6.184530 17 C 6.451684 8.094555 2.300774 7.744593 7.705987 18 C 5.729334 7.612621 1.376286 6.844230 7.034473 19 C 8.872486 11.090184 6.465632 1.159209 9.981142 20 C 6.207573 8.282580 2.455603 5.378172 7.503036 21 C 7.206927 9.241035 3.728766 4.819448 8.460209 22 C 7.951080 10.066784 4.867132 3.501042 9.159508 23 C 7.819171 10.030255 5.070981 2.586522 8.998847 24 C 6.908277 9.155469 4.228859 3.502371 8.104456 25 C 6.045046 8.245776 2.849542 4.821491 7.312941 26 C 3.636319 4.166633 4.412748 11.318212 4.269677 27 C 4.016394 4.537241 5.171995 11.535203 4.479386 28 C 4.982655 4.959588 6.514444 12.860453 5.139790 29 C 5.572306 5.073724 7.181166 13.918533 5.593788 30 C 5.301331 4.735009 6.659630 13.747451 5.421032 31 C 4.384402 4.269162 5.337220 12.509202 4.779856 32 H 2.094159 2.144465 6.873709 10.875407 1.077325 33 H 3.224622 2.146377 6.090475 12.474152 3.139906 34 H 3.481426 5.398651 1.973875 8.148983 4.725541 35 H 5.067362 5.871766 3.315076 10.915544 6.010552 36 H 7.338319 8.952418 3.340273 7.704740 8.571386 37 H 7.595581 9.492468 4.074240 5.620215 8.829036 38 H 8.816003 10.882617 5.825166 3.481569 9.991959 39 H 7.093689 9.352227 4.862515 3.484592 8.223999 40 H 5.512515 7.697284 2.492321 5.633413 6.773959 41 H 3.963604 4.904617 4.925251 10.761268 4.543009 42 H 6.484278 5.760038 8.249716 14.926876 6.360808 43 H 6.056507 5.208400 7.413726 14.635990 6.081429 44 H 3.281914 3.901857 3.765086 10.638807 4.106363 45 H 2.611307 4.194431 2.693090 8.934734 3.809272 46 H 5.622738 7.068574 2.925832 9.532221 6.708464 47 H 6.654616 7.842655 3.442584 10.482871 7.720387 48 H 5.887545 6.796171 4.133667 11.228737 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504387 1.499503 2.477731 17 C 7.056054 4.643761 4.773401 3.903998 4.683938 18 C 6.702851 4.263111 4.240456 3.656938 4.326854 19 C 10.731113 8.839298 8.886175 8.882827 9.191956 20 C 7.543381 5.242820 5.252543 4.913265 5.438684 21 C 8.524918 6.305170 6.508584 6.130837 6.726971 22 C 9.479868 7.377961 7.568582 7.321302 7.830577 23 C 9.563680 7.550748 7.589124 7.509247 7.869106 24 C 8.702457 6.692945 6.547907 6.559343 6.807034 25 C 7.656881 5.492783 5.293709 5.201153 5.506822 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009362 3.634206 2.525313 3.555683 3.569901 28 C 4.590951 4.769948 3.793247 4.696682 4.574078 29 C 4.608504 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694085 4.707779 5.892536 34 H 4.689460 2.631038 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922118 5.584511 5.823331 4.937120 5.689491 37 H 8.696115 6.479517 6.811948 6.305569 7.012094 38 H 10.303445 8.248531 8.534349 8.253701 8.807564 39 H 9.009642 7.140806 6.878914 7.027151 7.141868 40 H 7.118725 4.990413 4.561744 4.567497 4.733100 41 H 4.512779 3.891165 2.721138 3.781800 3.657691 42 H 5.431874 6.152617 5.413148 6.115406 6.038542 43 H 4.442783 5.043029 4.676267 5.094055 5.453806 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210684 46 H 6.176921 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257713 1.427314 2.791651 24 C 5.520821 4.937513 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265298 6.738288 27 C 4.829364 7.190211 6.534549 10.544231 7.369002 28 C 6.072513 8.468572 7.878822 11.887796 8.745115 29 C 6.522276 8.910684 8.509509 12.907533 9.521504 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053441 8.487923 7.718823 10.087100 8.021655 33 H 5.477092 7.190430 7.022117 11.446129 8.014721 34 H 2.480550 4.225119 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274646 9.812473 6.928059 42 H 7.579574 9.970452 9.581590 13.930232 10.590083 43 H 6.472314 8.680228 8.600139 13.560183 9.809270 44 H 3.046098 4.663368 4.600716 9.539916 5.745611 45 H 2.628585 3.926670 3.452492 7.857396 4.313109 46 H 2.745295 4.784958 4.142606 8.473602 5.016057 47 H 2.699470 4.527514 4.395829 9.379258 5.559918 48 H 3.427649 5.714217 5.375814 10.151189 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005371 7.893682 6.682486 27 C 8.709654 9.623450 9.377890 8.150411 7.057273 28 C 10.086573 11.005070 10.741866 9.496084 8.423456 29 C 10.820819 11.836207 11.701162 10.515101 9.365090 30 C 10.277858 11.387056 11.412434 10.324425 9.092498 31 C 8.921403 10.049847 10.130359 9.091857 7.832079 32 H 8.938136 9.501688 9.225495 8.337901 7.698431 33 H 8.978845 10.029896 10.219485 9.387412 8.259614 34 H 5.154801 6.032441 5.850376 4.711598 3.528592 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911339 4.235939 5.266800 5.286881 4.292111 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291217 9.093182 8.715194 7.431275 6.435700 42 H 11.895531 12.902303 12.741573 11.536101 10.405662 43 H 10.987081 12.146550 12.256953 11.219057 9.957260 44 H 6.704993 7.876258 8.210038 7.452314 6.204433 45 H 5.303691 6.351530 6.569717 5.802695 4.636741 46 H 6.366119 7.340969 7.213183 6.059895 4.840212 47 H 6.751258 7.895275 8.042123 7.079229 5.778785 48 H 7.782365 8.869588 8.853213 7.735913 6.466321 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153497 5.153243 5.736242 6.288601 6.283275 33 H 3.376246 4.281210 4.708299 4.423135 3.540927 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708243 3.937500 4.875662 4.947522 4.036203 36 H 7.235180 8.258838 9.530389 9.937290 9.110482 37 H 8.322786 9.153684 10.512769 11.132003 10.466623 38 H 10.034788 10.649485 12.031946 12.830876 12.333508 39 H 8.112795 8.187428 9.485096 10.598480 10.547772 40 H 5.856713 6.111259 7.459363 8.456303 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664250 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739161 0.000000 33 H 2.919826 4.151888 0.000000 34 H 4.416840 5.368466 5.232427 0.000000 35 H 2.801574 7.009689 4.402313 3.495440 0.000000 36 H 7.760880 9.333958 8.027181 5.261103 5.198823 37 H 9.092245 9.379570 9.047721 5.700504 6.826217 38 H 10.981859 10.316974 10.832715 7.061376 8.935767 39 H 9.387646 8.350462 9.762111 4.972629 8.039952 40 H 7.076316 7.173744 7.733678 2.705582 5.586091 41 H 3.358089 5.071125 4.978640 3.152772 4.414232 42 H 3.376667 6.974609 5.196641 6.903842 5.945102 43 H 2.129151 6.963880 3.774054 6.532879 4.527394 44 H 2.968444 5.152022 2.547914 3.531930 2.452933 45 H 4.131425 4.675696 3.710340 2.390061 3.254263 46 H 4.352828 7.437197 6.381850 2.560856 3.053911 47 H 4.501099 8.582595 6.690341 3.847685 2.510264 48 H 3.199828 7.603744 5.766106 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267783 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467085 0.000000 41 H 8.180140 8.846358 10.142976 7.364171 5.437877 42 H 10.992450 12.210123 13.901716 11.580867 9.477859 43 H 9.605451 11.090998 13.059184 11.496320 9.191047 44 H 5.524099 6.711369 8.681665 7.993042 5.787265 45 H 4.824078 5.490475 7.199786 6.328426 4.282810 46 H 5.802475 6.807019 8.362276 6.283887 3.965595 47 H 5.430525 6.941633 8.820982 7.491715 5.123326 48 H 6.718700 8.074661 9.859149 7.989146 5.622531 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074915 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427609 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190794364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792367293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000015 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1269 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000143 0.000003880 0.000001234 2 9 0.000002184 0.000003270 0.000001514 3 9 -0.000001474 -0.000001077 -0.000000595 4 8 -0.000000662 -0.000000836 -0.000000379 5 7 0.000003450 -0.000000907 0.000000530 6 7 0.000003151 -0.000002550 -0.000000234 7 7 0.000005301 -0.000001954 0.000000444 8 7 -0.000001151 0.000000799 0.000000065 9 7 -0.000003107 -0.000005870 -0.000002497 10 6 0.000004350 -0.000003295 -0.000000124 11 6 0.000004563 -0.000000582 0.000000713 12 6 0.000002309 0.000000479 0.000000591 13 6 0.000000266 0.000000610 0.000000318 14 6 -0.000000703 0.000002348 0.000000550 15 6 -0.000002671 0.000002558 0.000000281 16 6 -0.000000507 0.000002048 0.000000699 17 6 -0.000000461 0.000002535 0.000000762 18 6 -0.000000884 0.000001005 -0.000000178 19 6 -0.000002847 -0.000004656 -0.000002171 20 6 -0.000001424 -0.000000521 -0.000000428 21 6 -0.000001007 -0.000000522 -0.000000294 22 6 -0.000001325 -0.000001942 -0.000000913 23 6 -0.000002242 -0.000003330 -0.000001484 24 6 -0.000002747 -0.000003310 -0.000001504 25 6 -0.000002211 -0.000001954 -0.000001116 26 6 0.000000392 0.000000814 0.000000389 27 6 -0.000000523 -0.000000256 -0.000000247 28 6 -0.000000487 -0.000000016 -0.000000154 29 6 0.000000427 0.000001268 0.000000520 30 6 0.000001356 0.000002413 0.000000971 31 6 0.000001207 0.000002247 0.000000910 32 1 0.000004657 -0.000004620 -0.000000526 33 1 0.000004841 0.000000810 0.000001219 34 1 -0.000000918 -0.000000813 -0.000000466 35 1 0.000000011 0.000003472 0.000001089 36 1 -0.000000230 0.000002995 0.000000933 37 1 -0.000000308 0.000000563 0.000000107 38 1 -0.000001100 -0.000001883 -0.000000831 39 1 -0.000003413 -0.000004382 -0.000002090 40 1 -0.000002638 -0.000001918 -0.000001129 41 1 -0.000001333 -0.000001251 -0.000000657 42 1 0.000000428 0.000001409 0.000000544 43 1 0.000002109 0.000003424 0.000001531 44 1 0.000002802 0.000001679 0.000001111 45 1 0.000002100 -0.000000041 0.000000414 46 1 -0.000003362 0.000001399 -0.000000235 47 1 -0.000003333 0.000003709 0.000000500 48 1 -0.000002690 0.000002753 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000030 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= -7.73D-12 DEPred=-4.35D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00142 0.00217 0.00298 0.00350 0.00657 Eigenvalues --- 0.00866 0.01164 0.01428 0.01692 0.01798 Eigenvalues --- 0.01854 0.01889 0.01942 0.02115 0.02122 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02363 0.02534 Eigenvalues --- 0.02686 0.02791 0.02841 0.03865 0.04583 Eigenvalues --- 0.04968 0.05050 0.05440 0.05456 0.05597 Eigenvalues --- 0.05709 0.05957 0.06131 0.06518 0.06908 Eigenvalues --- 0.07709 0.08066 0.08328 0.09640 0.12883 Eigenvalues --- 0.15197 0.15591 0.15898 0.15915 0.15999 Eigenvalues --- 0.16000 0.16003 0.16007 0.16010 0.16024 Eigenvalues --- 0.16048 0.16113 0.16197 0.16845 0.17582 Eigenvalues --- 0.19125 0.19372 0.21437 0.22051 0.22276 Eigenvalues --- 0.22861 0.22929 0.23274 0.23886 0.24209 Eigenvalues --- 0.24603 0.24738 0.24991 0.24998 0.25095 Eigenvalues --- 0.25276 0.25660 0.25791 0.26299 0.27317 Eigenvalues --- 0.29579 0.30093 0.30848 0.31639 0.32698 Eigenvalues --- 0.33441 0.34185 0.34689 0.34962 0.35043 Eigenvalues --- 0.35094 0.35242 0.35350 0.35861 0.35952 Eigenvalues --- 0.35957 0.36005 0.36038 0.36073 0.36175 Eigenvalues --- 0.36454 0.36493 0.36615 0.36980 0.38490 Eigenvalues --- 0.39469 0.40734 0.41594 0.42702 0.42984 Eigenvalues --- 0.43374 0.44075 0.46139 0.46280 0.47033 Eigenvalues --- 0.47214 0.47422 0.47743 0.48221 0.48522 Eigenvalues --- 0.48871 0.49566 0.50371 0.51965 0.52813 Eigenvalues --- 0.53536 0.53983 0.54905 0.55928 0.60424 Eigenvalues --- 0.63897 0.67467 1.28871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.03510257D-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: 0.87308 0.12692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 -0.00000 2.12619 A5 2.23860 0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 0.00000 -0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 0.00000 -0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 -0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 0.00000 0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 -0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 -0.00000 0.00000 1.92935 A43 2.10614 0.00000 -0.00000 0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 0.00000 -0.00000 0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 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A73 2.07445 -0.00000 -0.00000 0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 -0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 -0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 -0.00000 0.00000 2.07430 A82 2.05723 0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 -0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 -0.00000 0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 -0.00000 0.00000 -0.00000 1.22897 D6 -0.86699 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.274164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100670 6.703108 2 9 0 -1.707131 11.025990 3.033208 3 9 0 2.316894 9.183274 -0.078976 4 8 0 1.179264 8.317526 4.484308 5 7 0 1.080586 11.284208 4.983507 6 7 0 2.361981 11.070277 5.345105 7 7 0 2.167767 13.017905 4.215785 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572292 4.011960 12.032601 10 6 0 2.969825 12.136991 4.863568 11 6 0 0.986156 12.441972 4.309066 12 6 0 0.046452 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316077 4.393502 15 6 0 -1.256777 7.085941 3.485353 16 6 0 -1.425140 7.892690 5.822010 17 6 0 -2.169920 7.374440 8.070350 18 6 0 -0.876125 7.028280 7.795046 19 6 0 2.818161 4.523560 11.316141 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204471 6.282026 10.080695 22 6 0 0.690283 5.670394 10.936739 23 6 0 1.888763 5.153206 10.434671 24 6 0 2.176283 5.255960 9.071144 25 6 0 1.271780 5.867304 8.223124 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991246 28 6 0 1.313084 9.636221 0.689988 29 6 0 0.414736 10.538074 0.151305 30 6 0 -0.614914 11.000278 0.959072 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028944 12.287416 4.991115 33 1 0 0.050767 12.814649 3.926077 34 1 0 1.005181 7.864181 5.326170 35 1 0 -2.084650 8.969952 4.122708 36 1 0 -2.727094 7.230708 8.979668 37 1 0 -1.118509 6.693067 10.485066 38 1 0 0.472163 5.595903 11.992043 39 1 0 3.102235 4.855753 8.684552 40 1 0 1.487729 5.941845 7.167884 41 1 0 1.940018 8.476301 2.378058 42 1 0 0.523888 10.870676 -0.869989 43 1 0 -1.342556 11.711152 0.596744 44 1 0 -0.908158 10.830484 5.204910 45 1 0 0.196305 9.918720 6.241035 46 1 0 -0.403648 6.452333 3.719970 47 1 0 -2.170099 6.510810 3.625971 48 1 0 -1.192600 7.383752 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380477 3.411995 5.618818 3.010007 0.000000 6 N 6.194169 4.680225 5.743123 3.117279 1.348515 7 N 7.487602 4.514538 5.759480 4.810697 2.185650 8 N 2.551247 5.224995 7.395853 2.800231 4.520601 9 N 9.329093 12.572112 13.229090 9.013391 10.429954 10 C 7.358607 5.143779 5.794783 4.235358 2.076258 11 C 6.300220 3.299487 5.625379 4.132682 1.343207 12 C 3.965959 2.906498 5.891332 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753528 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238653 9.477072 4.996614 5.948166 18 C 2.538659 6.272747 8.765819 4.104603 5.463185 19 C 8.172585 11.461537 12.321237 7.984616 9.424849 20 C 3.975886 7.546072 9.495916 4.779378 6.238425 21 C 4.689341 8.627297 10.862478 6.113716 7.256344 22 C 6.060636 9.843567 11.676137 6.991443 8.191961 23 C 6.749772 10.109485 11.267720 6.776660 8.243635 24 C 6.283677 9.210365 9.958327 5.604132 7.365400 25 C 4.971443 7.900708 9.000710 4.471117 6.314628 26 C 5.202107 2.364523 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828652 2.344278 3.602020 4.779490 4.376232 31 C 5.526345 1.356437 4.054412 3.668097 3.342677 32 H 8.275978 6.190893 6.186488 4.912998 3.114369 33 H 6.216897 2.662089 5.861968 4.670037 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127754 10.550514 6.053848 6.848255 37 H 4.411788 8.640075 11.384292 6.627799 7.495449 38 H 6.754908 10.700275 12.727205 8.017063 9.046910 39 H 7.106427 9.650881 9.805285 5.772671 7.688292 40 H 4.913503 7.290487 7.981939 3.597303 5.786027 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263180 2.557092 4.498704 5.743642 5.029670 44 H 3.697322 2.322255 6.405756 3.345379 2.051825 45 H 3.621555 3.890922 6.706737 2.572182 2.056183 46 H 4.225608 4.805107 5.412150 2.562961 5.210230 47 H 3.539983 4.577396 6.403265 3.901179 5.932553 48 H 4.648199 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683934 0.000000 9 N 9.798332 12.007596 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852379 0.000000 11 C 2.201777 1.317803 5.759589 11.722040 2.082169 12 C 2.438614 3.586648 3.289174 9.914101 3.466210 13 C 3.203343 4.417495 2.956319 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888341 3.133751 10.287114 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451690 8.094560 2.300774 7.744593 7.705992 18 C 5.729335 7.612621 1.376286 6.844230 7.034474 19 C 8.872478 11.090174 6.465632 1.159209 9.981133 20 C 6.207571 8.282577 2.455603 5.378172 7.503033 21 C 7.206930 9.241036 3.728766 4.819448 8.460212 22 C 7.951081 10.066782 4.867132 3.501042 9.159508 23 C 7.819165 10.030248 5.070982 2.586522 8.998840 24 C 6.908266 9.155457 4.228859 3.502371 8.104443 25 C 6.045036 8.245766 2.849542 4.821491 7.312930 26 C 3.636316 4.166633 4.412747 11.318210 4.269675 27 C 4.016390 4.537242 5.171994 11.535203 4.479384 28 C 4.982651 4.959589 6.514444 12.860452 5.139787 29 C 5.572302 5.073724 7.181166 13.918532 5.593785 30 C 5.301329 4.735009 6.659630 13.747449 5.421029 31 C 4.384400 4.269162 5.337220 12.509200 4.779854 32 H 2.094159 2.144465 6.873707 10.875396 1.077325 33 H 3.224622 2.146377 6.090473 12.474142 3.139906 34 H 3.481424 5.398651 1.973874 8.148981 4.725540 35 H 5.067361 5.871767 3.315076 10.915544 6.010551 36 H 7.338326 8.952424 3.340273 7.704740 8.571393 37 H 7.595589 9.492475 4.074240 5.620215 8.829044 38 H 8.816006 10.882618 5.825166 3.481569 9.991962 39 H 7.093672 9.352210 4.862515 3.484592 8.223981 40 H 5.512499 7.697270 2.492321 5.633413 6.773944 41 H 3.963600 4.904618 4.925250 10.761268 4.543007 42 H 6.484274 5.760037 8.249715 14.926875 6.360805 43 H 6.056504 5.208400 7.413726 14.635987 6.081427 44 H 3.281914 3.901857 3.765084 10.638801 4.106363 45 H 2.611308 4.194431 2.693086 8.934727 3.809272 46 H 5.622737 7.068575 2.925835 9.532228 6.708463 47 H 6.654615 7.842655 3.442587 10.482879 7.720387 48 H 5.887543 6.796172 4.133669 11.228742 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056058 4.643765 4.773402 3.903998 4.683936 18 C 6.702851 4.263111 4.240456 3.656938 4.326854 19 C 10.731104 8.839292 8.886173 8.882828 9.191961 20 C 7.543378 5.242818 5.252542 4.913266 5.438687 21 C 8.524918 6.305170 6.508585 6.130837 6.726973 22 C 9.479866 7.377960 7.568583 7.321303 7.830579 23 C 9.563673 7.550744 7.589123 7.509247 7.869111 24 C 8.702446 6.692938 6.547903 6.559344 6.807040 25 C 7.656872 5.492776 5.293705 5.201154 5.506828 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634206 2.525313 3.555683 3.569901 28 C 4.590953 4.769947 3.793247 4.696683 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637692 7.567134 33 H 1.077275 2.825300 3.694087 4.707780 5.892538 34 H 4.689459 2.631037 1.919766 2.487342 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154319 36 H 7.922123 5.584516 5.823333 4.937120 5.689489 37 H 8.696120 6.479521 6.811950 6.305570 7.012093 38 H 10.303445 8.248532 8.534350 8.253702 8.807565 39 H 9.009627 7.140796 6.878909 7.027152 7.141876 40 H 7.118712 4.990402 4.561739 4.567498 4.733107 41 H 4.512781 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094056 5.453806 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210685 46 H 6.176922 4.172754 2.770279 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544230 7.369002 28 C 6.072514 8.468573 7.878822 11.887796 8.745115 29 C 6.522276 8.910685 8.509509 12.907532 9.521504 30 C 5.827670 8.132344 7.910470 12.688686 9.048795 31 C 4.498516 6.779376 6.559883 11.431724 7.715893 32 H 7.053441 8.487929 7.718824 10.087091 8.021653 33 H 5.477093 7.190433 7.022116 11.446120 8.014717 34 H 2.480550 4.225120 3.214559 7.094110 3.811797 35 H 2.117327 4.258733 4.326279 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676094 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812473 6.928059 42 H 7.579575 9.970453 9.581590 13.930231 10.590083 43 H 6.472315 8.680229 8.600139 13.560181 9.809269 44 H 3.046099 4.663372 4.600716 9.539910 5.745609 45 H 2.628586 3.926675 3.452491 7.857390 4.313106 46 H 2.745295 4.784957 4.142607 8.473608 5.016061 47 H 2.699470 4.527511 4.395830 9.379265 5.559922 48 H 3.427649 5.714215 5.375815 10.151194 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893679 6.682484 27 C 8.709655 9.623452 9.377890 8.150409 7.057271 28 C 10.086574 11.005071 10.741866 9.496083 8.423455 29 C 10.820820 11.836208 11.701161 10.515099 9.365088 30 C 10.277858 11.387056 11.412433 10.324422 9.092496 31 C 8.921404 10.049847 10.130358 9.091854 7.832076 32 H 8.938139 9.501688 9.225488 8.337888 7.698420 33 H 8.978844 10.029893 10.219478 9.387403 8.259606 34 H 5.154802 6.032442 5.850375 4.711596 3.528589 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291218 9.093183 8.715194 7.431274 6.435698 42 H 11.895532 12.902304 12.741573 11.536099 10.405661 43 H 10.987082 12.146550 12.256952 11.219055 9.957258 44 H 6.704993 7.876256 8.210034 7.452306 6.204426 45 H 5.303692 6.351529 6.569712 5.802686 4.636733 46 H 6.366122 7.340973 7.213189 6.059903 4.840219 47 H 6.751259 7.895278 8.042129 7.079237 5.778793 48 H 7.782366 8.869591 8.853217 7.735919 6.466326 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153495 5.153240 5.736238 6.288597 6.283272 33 H 3.376249 4.281214 4.708304 4.423140 3.540930 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322788 9.153687 10.512772 11.132005 10.466625 38 H 10.034789 10.649487 12.031948 12.830877 12.333509 39 H 8.112791 8.187426 9.485093 10.598477 10.547768 40 H 5.856709 6.111256 7.459360 8.456300 8.279988 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739159 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368464 5.232427 0.000000 35 H 2.801574 7.009688 4.402314 3.495440 0.000000 36 H 7.760882 9.333965 8.027185 5.261104 5.198823 37 H 9.092248 9.379579 9.047724 5.700507 6.826217 38 H 10.981860 10.316978 10.832713 7.061378 8.935767 39 H 9.387642 8.350442 9.762098 4.972626 8.039952 40 H 7.076312 7.173728 7.733667 2.705576 5.586092 41 H 3.358089 5.071122 4.978644 3.152773 4.414232 42 H 3.376667 6.974604 5.196645 6.903842 5.945103 43 H 2.129151 6.963877 3.774057 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452933 45 H 4.131425 4.675697 3.710340 2.390060 3.254263 46 H 4.352828 7.437195 6.381852 2.560858 3.053911 47 H 4.501099 8.582594 6.690343 3.847686 2.510264 48 H 3.199828 7.603742 5.766109 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688522 2.450506 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180140 8.846361 10.142978 7.364169 5.437873 42 H 10.992451 12.210125 13.901718 11.580864 9.477856 43 H 9.605453 11.091000 13.059184 11.496316 9.191044 44 H 5.524104 6.711373 8.681665 7.993032 5.787256 45 H 4.824083 5.490480 7.199787 6.328414 4.282798 46 H 5.802473 6.807019 8.362279 6.283897 3.965604 47 H 5.430521 6.941631 8.820984 7.491726 5.123336 48 H 6.718698 8.074661 9.859151 7.989153 5.622538 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817599 6.074915 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191109567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792682505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2610 5. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2730 373. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 -0.000000109 0.000003885 0.000001234 2 9 0.000002187 0.000003264 0.000001510 3 9 -0.000001478 -0.000001069 -0.000000586 4 8 -0.000000648 -0.000000820 -0.000000380 5 7 0.000003493 -0.000000933 0.000000518 6 7 0.000003150 -0.000002479 -0.000000166 7 7 0.000005324 -0.000001977 0.000000405 8 7 -0.000001211 0.000000759 0.000000034 9 7 -0.000003067 -0.000005933 -0.000002469 10 6 0.000004353 -0.000003316 -0.000000098 11 6 0.000004508 -0.000000570 0.000000681 12 6 0.000002256 0.000000494 0.000000582 13 6 0.000000253 0.000000597 0.000000321 14 6 -0.000000709 0.000002336 0.000000547 15 6 -0.000002654 0.000002552 0.000000287 16 6 -0.000000500 0.000002085 0.000000648 17 6 -0.000000478 0.000002570 0.000000793 18 6 -0.000000886 0.000001010 -0.000000170 19 6 -0.000003100 -0.000004461 -0.000002391 20 6 -0.000001424 -0.000000516 -0.000000420 21 6 -0.000000989 -0.000000515 -0.000000203 22 6 -0.000001139 -0.000002000 -0.000000967 23 6 -0.000002158 -0.000003389 -0.000001423 24 6 -0.000002791 -0.000003360 -0.000001311 25 6 -0.000002138 -0.000002015 -0.000001103 26 6 0.000000404 0.000000815 0.000000388 27 6 -0.000000512 -0.000000238 -0.000000259 28 6 -0.000000490 -0.000000013 -0.000000156 29 6 0.000000435 0.000001251 0.000000531 30 6 0.000001361 0.000002405 0.000000953 31 6 0.000001196 0.000002251 0.000000917 32 1 0.000004643 -0.000004613 -0.000000522 33 1 0.000004857 0.000000791 0.000001208 34 1 -0.000000910 -0.000000828 -0.000000455 35 1 0.000000014 0.000003470 0.000001098 36 1 -0.000000227 0.000003004 0.000000938 37 1 -0.000000312 0.000000590 0.000000106 38 1 -0.000001113 -0.000001847 -0.000000867 39 1 -0.000003463 -0.000004387 -0.000002112 40 1 -0.000002653 -0.000001929 -0.000001162 41 1 -0.000001336 -0.000001243 -0.000000651 42 1 0.000000422 0.000001409 0.000000543 43 1 0.000002098 0.000003418 0.000001530 44 1 0.000002830 0.000001665 0.000001109 45 1 0.000002106 -0.000000035 0.000000419 46 1 -0.000003369 0.000001404 -0.000000238 47 1 -0.000003338 0.000003705 0.000000500 48 1 -0.000002692 0.000002754 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005933 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000062 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= -1.86D-11 DEPred=-1.27D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00245 0.00277 0.00354 0.00649 Eigenvalues --- 0.00865 0.01166 0.01428 0.01691 0.01797 Eigenvalues --- 0.01850 0.01884 0.01943 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02225 0.02236 0.02243 Eigenvalues --- 0.02252 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02363 0.02515 Eigenvalues --- 0.02655 0.02796 0.02843 0.03865 0.04582 Eigenvalues --- 0.04935 0.05035 0.05414 0.05451 0.05595 Eigenvalues --- 0.05709 0.05965 0.05973 0.06522 0.06839 Eigenvalues --- 0.07690 0.07940 0.08308 0.09630 0.12872 Eigenvalues --- 0.15014 0.15573 0.15890 0.15910 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16025 Eigenvalues --- 0.16048 0.16111 0.16193 0.16848 0.17577 Eigenvalues --- 0.19097 0.19382 0.21374 0.22047 0.22301 Eigenvalues --- 0.22867 0.22892 0.23229 0.23886 0.24211 Eigenvalues --- 0.24603 0.24714 0.24963 0.24993 0.25079 Eigenvalues --- 0.25240 0.25635 0.25787 0.26181 0.27331 Eigenvalues --- 0.29572 0.30043 0.30846 0.31533 0.32696 Eigenvalues --- 0.33490 0.34249 0.34647 0.34961 0.35042 Eigenvalues --- 0.35091 0.35228 0.35353 0.35858 0.35947 Eigenvalues --- 0.35952 0.36004 0.36037 0.36071 0.36171 Eigenvalues --- 0.36451 0.36493 0.36617 0.36979 0.38508 Eigenvalues --- 0.39502 0.40751 0.41490 0.42626 0.42995 Eigenvalues --- 0.43422 0.44065 0.46140 0.46301 0.47007 Eigenvalues --- 0.47171 0.47394 0.47694 0.48216 0.48431 Eigenvalues --- 0.48867 0.49573 0.50349 0.51911 0.52707 Eigenvalues --- 0.53524 0.53957 0.54871 0.55935 0.60431 Eigenvalues --- 0.63824 0.67463 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.54340251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05628870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -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 0.000318 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.271146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100716 6.703125 2 9 0 -1.707152 11.025966 3.033182 3 9 0 2.316928 9.183286 -0.078953 4 8 0 1.179272 8.317555 4.484327 5 7 0 1.080554 11.284233 4.983512 6 7 0 2.361942 11.070325 5.345150 7 7 0 2.167736 13.017927 4.215784 8 7 0 -0.478475 7.325593 6.511439 9 7 0 3.572276 4.011886 12.032569 10 6 0 2.969786 12.137036 4.863608 11 6 0 0.986129 12.441981 4.309043 12 6 0 0.046426 10.312777 5.238647 13 6 0 0.063906 9.133638 4.236212 14 6 0 -1.255960 8.316071 4.393502 15 6 0 -1.256745 7.085928 3.485362 16 6 0 -1.425134 7.892694 5.822011 17 6 0 -2.169899 7.374484 8.070367 18 6 0 -0.876114 7.028294 7.795050 19 6 0 2.818149 4.523503 11.316115 20 6 0 0.069870 6.386679 8.713197 21 6 0 -0.204425 6.282092 10.080706 22 6 0 0.690324 5.670442 10.936743 23 6 0 1.888757 5.153169 10.434654 24 6 0 2.176239 5.255857 9.071114 25 6 0 1.271742 5.867220 8.223101 26 6 0 0.189273 9.631604 2.808901 27 6 0 1.219479 9.178815 1.991259 28 6 0 1.313105 9.636224 0.689998 29 6 0 0.414748 10.538059 0.151301 30 6 0 -0.614916 11.000254 0.959055 31 6 0 -0.705590 10.540999 2.257553 32 1 0 4.028899 12.287477 4.991182 33 1 0 0.050746 12.814638 3.926019 34 1 0 1.005185 7.864204 5.326184 35 1 0 -2.084649 8.969933 4.122696 36 1 0 -2.727066 7.230767 8.979691 37 1 0 -1.118426 6.693202 10.485091 38 1 0 0.472235 5.596002 11.992056 39 1 0 3.102156 4.855585 8.684506 40 1 0 1.487659 5.941712 7.167851 41 1 0 1.940042 8.476328 2.378083 42 1 0 0.523903 10.870654 -0.869995 43 1 0 -1.342567 11.711113 0.596716 44 1 0 -0.908189 10.830492 5.204890 45 1 0 0.196269 9.918745 6.241035 46 1 0 -0.403611 6.452332 3.719993 47 1 0 -2.170062 6.510788 3.625975 48 1 0 -1.192560 7.383732 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842743 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650076 4.215775 4.781974 0.000000 5 N 5.380429 3.412007 5.618821 3.010001 0.000000 6 N 6.194113 4.680245 5.743156 3.117284 1.348515 7 N 7.487557 4.514555 5.759470 4.810683 2.185650 8 N 2.551247 5.225005 7.395848 2.800231 4.520615 9 N 9.329092 12.572137 13.229068 9.013390 10.430001 10 C 7.358554 5.143801 5.794806 4.235355 2.076258 11 C 6.300181 3.299497 5.625355 4.132664 1.343207 12 C 3.965915 2.906501 5.891333 2.415212 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789684 2.436926 3.823270 15 C 3.753556 3.991395 5.465748 2.906719 5.033208 16 C 1.731890 4.204104 7.105634 2.958519 4.299313 17 C 1.712331 6.238644 9.477067 4.996600 5.948130 18 C 2.538659 6.272750 8.765811 4.104594 5.463178 19 C 8.172583 11.461560 12.321217 7.984615 9.424891 20 C 3.975885 7.546083 9.495904 4.779372 6.238435 21 C 4.689343 8.627289 10.862450 6.113688 7.256306 22 C 6.060637 9.843567 11.676107 6.991420 8.191941 23 C 6.749771 10.109505 11.267702 6.776658 8.243669 24 C 6.283674 9.210402 9.958324 5.604155 7.365483 25 C 4.971440 7.900742 9.000712 4.471143 6.314706 26 C 5.202095 2.364524 3.614915 2.348164 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604810 29 C 7.737240 3.611890 2.346640 4.928514 4.934606 30 C 6.828642 2.344278 3.602020 4.779490 4.376244 31 C 5.526332 1.356437 4.054412 3.668097 3.342688 32 H 8.275921 6.190918 6.186527 4.912999 3.114369 33 H 6.216868 2.662088 5.861919 4.670014 2.126249 34 H 4.149036 4.755141 5.716306 0.971883 3.437980 35 H 2.842794 2.357290 6.088782 3.348068 4.014412 36 H 2.443360 7.127744 10.550509 6.053832 6.848212 37 H 4.411792 8.640046 11.384253 6.627753 7.495362 38 H 6.754911 10.700264 12.727167 8.017029 9.046862 39 H 7.106423 9.650933 9.805294 5.772713 7.688416 40 H 4.913496 7.290538 7.981958 3.597365 5.786156 41 H 6.502930 4.497981 2.584349 2.245049 3.925724 42 H 8.761189 4.498501 2.586097 5.967964 5.894442 43 H 7.263170 2.557091 4.498704 5.743643 5.029684 44 H 3.697281 2.322255 6.405752 3.345378 2.051826 45 H 3.621498 3.890922 6.706739 2.572183 2.056182 46 H 4.225631 4.805107 5.412156 2.562964 5.210230 47 H 3.540028 4.577392 6.403266 3.901181 5.932553 48 H 4.648224 3.725872 4.679933 3.267333 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683945 0.000000 9 N 9.798369 12.007649 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852422 0.000000 11 C 2.201777 1.317803 5.759604 11.722095 2.082169 12 C 2.438614 3.586647 3.289193 9.914143 3.466210 13 C 3.203352 4.417490 2.956325 9.966152 4.225892 14 C 4.645510 5.818997 2.463978 10.009656 5.716441 15 C 5.694657 6.888338 3.133733 10.287075 6.728805 16 C 4.966556 6.461941 1.301183 8.865991 6.184521 17 C 6.451637 8.094525 2.300774 7.744591 7.705943 18 C 5.729313 7.612613 1.376286 6.844228 7.034454 19 C 8.872509 11.090220 6.465629 1.159209 9.981168 20 C 6.207566 8.282585 2.455602 5.378170 7.503030 21 C 7.206865 9.240992 3.728762 4.819447 8.460147 22 C 7.951035 10.066756 4.867128 3.501041 9.159463 23 C 7.819186 10.030283 5.070979 2.586522 8.998865 24 C 6.908352 9.155547 4.228859 3.502370 8.104533 25 C 6.045116 8.245848 2.849544 4.821490 7.313011 26 C 3.636340 4.166631 4.412749 11.318215 4.269692 27 C 4.016418 4.537233 5.171992 11.535195 4.479402 28 C 4.982684 4.959584 6.514441 12.860441 5.139813 29 C 5.572337 5.073729 7.181165 13.918529 5.593817 30 C 5.301360 4.735022 6.659633 13.747457 5.421061 31 C 4.384426 4.269173 5.337224 12.509213 4.779879 32 H 2.094159 2.144465 6.873710 10.875433 1.077325 33 H 3.224622 2.146377 6.090491 12.474204 3.139906 34 H 3.481431 5.398646 1.973873 8.148982 4.725540 35 H 5.067368 5.871771 3.315078 10.915545 6.010558 36 H 7.338262 8.952381 3.340273 7.704736 8.571332 37 H 7.595470 9.492377 4.074233 5.620216 8.828923 38 H 8.815927 10.882560 5.825161 3.481569 9.991880 39 H 7.093814 9.352350 4.862518 3.484590 8.224130 40 H 5.512647 7.697404 2.492325 5.633413 6.774089 41 H 3.963623 4.904601 4.925245 10.761251 4.543016 42 H 6.484310 5.760044 8.249714 14.926869 6.360839 43 H 6.056535 5.208420 7.413729 14.636000 6.081461 44 H 3.281912 3.901860 3.765108 10.638851 4.106363 45 H 2.611300 4.194432 2.693108 8.934778 3.809268 46 H 5.622746 7.068569 2.925809 9.532175 6.708467 47 H 6.654622 7.842653 3.442567 10.482832 7.720391 48 H 5.887557 6.796169 4.133652 11.228700 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504384 1.499503 2.477732 17 C 7.056032 4.643738 4.773389 3.903999 4.683949 18 C 6.702850 4.263110 4.240452 3.656936 4.326847 19 C 10.731153 8.839331 8.886182 8.882821 9.191924 20 C 7.543394 5.242833 5.252544 4.913262 5.438668 21 C 8.524890 6.305148 6.508565 6.130831 6.726967 22 C 9.479855 7.377953 7.568569 7.321296 7.830565 23 C 9.563714 7.550777 7.589130 7.509242 7.869078 24 C 8.702532 6.693008 6.547932 6.559341 6.806993 25 C 7.656951 5.492845 5.293735 5.201152 5.506783 26 C 3.283843 2.527462 1.516873 2.516005 3.004835 27 C 4.009342 3.634206 2.525313 3.555685 3.569903 28 C 4.590933 4.769948 3.793248 4.696684 4.574080 29 C 4.608493 5.105634 4.333819 5.071958 5.082033 30 C 3.983006 4.384621 3.832077 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122290 6.637697 7.567142 33 H 1.077275 2.825299 3.694070 4.707773 5.892523 34 H 4.689455 2.631045 1.919768 2.487339 3.018388 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922091 5.584484 5.823318 4.937122 5.689505 37 H 8.696044 6.479459 6.811911 6.305560 7.012102 38 H 10.303408 8.248504 8.534326 8.253694 8.807559 39 H 9.009753 7.140895 6.878954 7.027151 7.141816 40 H 7.118835 4.990511 4.561795 4.567498 4.733043 41 H 4.512755 3.891164 2.721137 3.781801 3.657694 42 H 5.431864 6.152618 5.413148 6.115407 6.038543 43 H 4.442788 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182342 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176913 4.172755 2.770281 2.157229 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815891 4.236138 2.804640 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598758 5.685020 0.000000 20 C 3.586373 2.530920 1.466135 4.218962 0.000000 21 C 4.713878 3.016268 2.496439 3.708750 1.398663 22 C 5.964398 4.393262 3.764004 2.446841 2.417047 23 C 6.305818 5.195843 4.257712 1.427313 2.791650 24 C 5.520821 4.937509 3.753229 2.447125 2.417365 25 C 4.140159 3.760328 2.478831 3.709944 1.398044 26 C 3.835225 6.192197 5.724854 10.265300 6.738287 27 C 4.829363 7.190204 6.534542 10.544222 7.368994 28 C 6.072513 8.468567 7.878816 11.887785 8.745107 29 C 6.522275 8.910679 8.509505 12.907529 9.521500 30 C 5.827668 8.132338 7.910468 12.688693 9.048797 31 C 4.498514 6.779368 6.559882 11.431734 7.715897 32 H 7.053430 8.487872 7.718798 10.087119 8.021641 33 H 5.477092 7.190421 7.022126 11.446176 8.014742 34 H 2.480545 4.225106 3.214549 7.094110 3.811791 35 H 2.117327 4.258735 4.326280 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598300 2.933659 37 H 4.824642 2.720411 2.721640 4.571085 2.155369 38 H 6.851588 5.052081 4.635123 2.666546 3.396761 39 H 6.157456 5.875082 4.619353 2.667641 3.397032 40 H 3.755260 4.030521 2.676091 4.581443 2.143879 41 H 4.850328 7.106882 6.274637 9.812457 6.928048 42 H 7.579574 9.970448 9.581585 13.930225 10.590078 43 H 6.472314 8.680224 8.600139 13.560192 9.809273 44 H 3.046100 4.663353 4.600725 9.539957 5.745633 45 H 2.628575 3.926635 3.452488 7.857437 4.313125 46 H 2.745293 4.784965 4.142593 8.473558 5.016032 47 H 2.699473 4.527536 4.395827 9.379222 5.559903 48 H 3.427650 5.714227 5.375808 10.151155 6.475838 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015820 9.055588 9.005372 7.893700 6.682506 27 C 8.709630 9.623428 9.377882 8.150419 7.057283 28 C 10.086550 11.005047 10.741856 9.496090 8.423464 29 C 10.820800 11.836190 11.701157 10.515112 9.365102 30 C 10.277843 11.387045 11.412438 10.324444 9.092517 31 C 8.921389 10.049838 10.130367 9.091880 7.832102 32 H 8.938061 9.501628 9.225505 8.337978 7.698501 33 H 8.978833 10.029898 10.219526 9.387486 8.259683 34 H 5.154775 6.032421 5.850373 4.711617 3.528615 35 H 6.801295 8.063396 8.378332 7.512414 6.140481 36 H 2.911346 4.235944 5.266797 5.286873 4.292103 37 H 1.080711 2.126406 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151311 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384477 2.137043 1.079687 41 H 8.291188 9.093154 8.715179 7.431277 6.435705 42 H 11.895512 12.902285 12.741567 11.536109 10.405672 43 H 10.987070 12.146543 12.256961 11.219080 9.957281 44 H 6.704984 7.876262 8.210075 7.452378 6.204496 45 H 5.303665 6.351522 6.569753 5.802771 4.636817 46 H 6.366107 7.340948 7.213144 6.059841 4.840160 47 H 6.751265 7.895271 8.042092 7.079175 5.778733 48 H 7.782358 8.869574 8.853183 7.735872 6.466284 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153518 5.153267 5.736276 6.288641 6.283313 33 H 3.376218 4.281172 4.708258 4.423098 3.540899 34 H 3.182158 3.591079 4.972836 5.854702 5.615279 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235171 8.258831 9.530384 9.937285 9.110478 37 H 8.322751 9.153647 10.512734 11.131970 10.466593 38 H 10.034764 10.649454 12.031915 12.830850 12.333489 39 H 8.112828 8.187450 9.485113 10.598503 10.547804 40 H 5.856753 6.111289 7.459388 8.456330 8.280025 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125043 5.452247 46 H 3.359966 3.613399 4.718597 5.486205 5.324568 47 H 3.996694 4.612987 5.524560 5.913841 5.448508 48 H 2.664248 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739190 0.000000 33 H 2.919804 4.151888 0.000000 34 H 4.416841 5.368466 5.232419 0.000000 35 H 2.801574 7.009697 4.402312 3.495439 0.000000 36 H 7.760873 9.333895 8.027170 5.261088 5.198826 37 H 9.092215 9.379441 9.047672 5.700464 6.826211 38 H 10.981841 10.316876 10.832696 7.061347 8.935765 39 H 9.387683 8.350599 9.762214 4.972665 8.039957 40 H 7.076356 7.173878 7.733777 2.705641 5.586096 41 H 3.358089 5.071141 4.978602 3.152769 4.414234 42 H 3.376666 6.974653 5.196604 6.903840 5.945103 43 H 2.129151 6.963920 3.774036 6.532880 4.527394 44 H 2.968442 5.152021 2.547921 3.531937 2.452934 45 H 4.131426 4.675691 3.710347 2.390070 3.254257 46 H 4.352830 7.437203 6.381835 2.560847 3.053911 47 H 4.501096 8.582601 6.690331 3.847679 2.510263 48 H 3.199827 7.603756 5.766088 3.659096 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267803 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301464 4.942899 4.290058 0.000000 40 H 4.765326 4.284916 4.942020 2.467086 0.000000 41 H 8.180131 8.846318 10.142939 7.364187 5.437904 42 H 10.992447 12.210091 13.901690 11.580886 9.477883 43 H 9.605447 11.090971 13.059168 11.496355 9.191082 44 H 5.524080 6.711326 8.681652 7.993129 5.787355 45 H 4.824038 5.490406 7.199757 6.328532 4.282927 46 H 5.802484 6.807021 8.362263 6.283819 3.965521 47 H 5.430552 6.941663 8.820990 7.491642 5.123246 48 H 6.718714 8.074666 9.859141 7.989094 5.622479 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652456 6.241532 4.711629 0.000000 45 H 4.477021 7.181937 6.118737 1.767684 0.000000 46 H 3.374906 6.438155 6.187995 4.650570 4.327993 47 H 4.723720 6.817597 6.074911 4.769186 4.904307 48 H 3.318258 5.105217 4.706135 4.427608 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191071866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792644767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 0.000022 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2258 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3175 2643. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000052 0.000003721 0.000001169 2 9 0.000002319 0.000003238 0.000001434 3 9 -0.000001272 -0.000001159 -0.000000756 4 8 -0.000000640 -0.000000783 -0.000000447 5 7 0.000003347 -0.000000748 0.000000189 6 7 0.000003212 -0.000002606 -0.000000060 7 7 0.000005287 -0.000002109 0.000000421 8 7 -0.000001154 0.000000768 0.000000063 9 7 -0.000003111 -0.000005847 -0.000002515 10 6 0.000004478 -0.000003150 -0.000000215 11 6 0.000004505 -0.000000490 0.000000958 12 6 0.000002098 0.000000303 0.000000548 13 6 0.000000279 0.000000696 0.000000115 14 6 -0.000000687 0.000002357 0.000000653 15 6 -0.000002662 0.000002602 0.000000286 16 6 -0.000000729 0.000002240 0.000000405 17 6 -0.000000322 0.000002496 0.000000689 18 6 -0.000000984 0.000000855 0.000000401 19 6 -0.000002466 -0.000004937 -0.000001779 20 6 -0.000001406 -0.000000504 -0.000000473 21 6 -0.000001009 -0.000000519 -0.000000559 22 6 -0.000001719 -0.000001766 -0.000000847 23 6 -0.000002359 -0.000003256 -0.000001566 24 6 -0.000002638 -0.000003274 -0.000001868 25 6 -0.000002498 -0.000001778 -0.000001061 26 6 0.000000215 0.000001015 0.000000312 27 6 -0.000000638 -0.000000207 -0.000000106 28 6 -0.000000640 0.000000009 0.000000047 29 6 0.000000412 0.000001335 0.000000410 30 6 0.000001328 0.000002364 0.000001153 31 6 0.000001362 0.000002073 0.000001044 32 1 0.000004634 -0.000004617 -0.000000540 33 1 0.000004924 0.000000712 0.000001284 34 1 -0.000000907 -0.000000881 -0.000000388 35 1 0.000000047 0.000003449 0.000001128 36 1 -0.000000213 0.000003077 0.000000882 37 1 -0.000000266 0.000000492 0.000000132 38 1 -0.000001085 -0.000001907 -0.000000774 39 1 -0.000003326 -0.000004411 -0.000002098 40 1 -0.000002571 -0.000001933 -0.000001132 41 1 -0.000001307 -0.000001274 -0.000000705 42 1 0.000000416 0.000001419 0.000000526 43 1 0.000002111 0.000003431 0.000001503 44 1 0.000002880 0.000001677 0.000001092 45 1 0.000002135 0.000000003 0.000000430 46 1 -0.000003372 0.000001398 -0.000000234 47 1 -0.000003338 0.000003673 0.000000493 48 1 -0.000002725 0.000002754 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000066 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= 9.09D-12 DEPred=-3.27D-11 R=-2.78D-01 Trust test=-2.78D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00222 0.00315 0.00349 0.00655 Eigenvalues --- 0.00867 0.01169 0.01435 0.01692 0.01798 Eigenvalues --- 0.01855 0.01896 0.01942 0.02115 0.02122 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02245 Eigenvalues --- 0.02253 0.02262 0.02272 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02369 0.02537 Eigenvalues --- 0.02702 0.02793 0.02839 0.03870 0.04584 Eigenvalues --- 0.04998 0.05057 0.05441 0.05456 0.05598 Eigenvalues --- 0.05709 0.05936 0.06049 0.06519 0.06932 Eigenvalues --- 0.07700 0.08105 0.08324 0.09627 0.12887 Eigenvalues --- 0.15178 0.15578 0.15901 0.15921 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16010 0.16027 Eigenvalues --- 0.16055 0.16104 0.16203 0.16844 0.17585 Eigenvalues --- 0.19105 0.19388 0.21523 0.22051 0.22255 Eigenvalues --- 0.22858 0.22935 0.23296 0.23889 0.24214 Eigenvalues --- 0.24610 0.24752 0.24996 0.24999 0.25074 Eigenvalues --- 0.25266 0.25667 0.25798 0.26327 0.27312 Eigenvalues --- 0.29566 0.30106 0.30856 0.31559 0.32732 Eigenvalues --- 0.33463 0.34173 0.34684 0.34962 0.35040 Eigenvalues --- 0.35095 0.35230 0.35351 0.35863 0.35952 Eigenvalues --- 0.35972 0.36006 0.36038 0.36073 0.36181 Eigenvalues --- 0.36456 0.36495 0.36602 0.37034 0.38510 Eigenvalues --- 0.39549 0.40732 0.41668 0.42898 0.43118 Eigenvalues --- 0.43346 0.44015 0.46138 0.46294 0.47046 Eigenvalues --- 0.47244 0.47410 0.47736 0.48223 0.48531 Eigenvalues --- 0.48864 0.49531 0.50466 0.51948 0.52874 Eigenvalues --- 0.53625 0.53965 0.54923 0.55909 0.60444 Eigenvalues --- 0.63897 0.67478 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.08007180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49039 0.50961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 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0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000028 0.000004 NO Predicted change in Energy=-2.891880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901561 8.100696 6.703118 2 9 0 -1.707142 11.025978 3.033194 3 9 0 2.316911 9.183278 -0.078964 4 8 0 1.179268 8.317541 4.484319 5 7 0 1.080570 11.284222 4.983509 6 7 0 2.361961 11.070302 5.345128 7 7 0 2.167751 13.017917 4.215783 8 7 0 -0.478476 7.325597 6.511441 9 7 0 3.572283 4.011919 12.032584 10 6 0 2.969805 12.137015 4.863588 11 6 0 0.986142 12.441977 4.309053 12 6 0 0.046439 10.312770 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255963 8.316074 4.393503 15 6 0 -1.256761 7.085934 3.485359 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169909 7.374466 8.070360 18 6 0 -0.876119 7.028288 7.795049 19 6 0 2.818155 4.523529 11.316127 20 6 0 0.069867 6.386679 8.713199 21 6 0 -0.204449 6.282055 10.080700 22 6 0 0.690302 5.670413 10.936741 23 6 0 1.888760 5.153186 10.434662 24 6 0 2.176262 5.255911 9.071129 25 6 0 1.271762 5.867266 8.223113 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219471 9.178808 1.991253 28 6 0 1.313095 9.636221 0.689993 29 6 0 0.414742 10.538065 0.151303 30 6 0 -0.614915 11.000264 0.959063 31 6 0 -0.705586 10.541006 2.257559 32 1 0 4.028921 12.287448 4.991149 33 1 0 0.050757 12.814643 3.926045 34 1 0 1.005182 7.864193 5.326177 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727079 7.230742 8.979681 37 1 0 -1.118470 6.693128 10.485079 38 1 0 0.472196 5.595944 11.992048 39 1 0 3.102198 4.855674 8.684529 40 1 0 1.487696 5.941785 7.167868 41 1 0 1.940030 8.476314 2.378071 42 1 0 0.523895 10.870663 -0.869993 43 1 0 -1.342562 11.711130 0.596729 44 1 0 -0.908174 10.830490 5.204899 45 1 0 0.196286 9.918734 6.241035 46 1 0 -0.403629 6.452333 3.719983 47 1 0 -2.170081 6.510799 3.625975 48 1 0 -1.192580 7.383742 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380452 3.412002 5.618820 3.010004 0.000000 6 N 6.194139 4.680235 5.743141 3.117282 1.348515 7 N 7.487578 4.514547 5.759475 4.810690 2.185650 8 N 2.551247 5.225001 7.395851 2.800231 4.520609 9 N 9.329093 12.572126 13.229078 9.013391 10.429980 10 C 7.358579 5.143790 5.794796 4.235356 2.076258 11 C 6.300199 3.299492 5.625367 4.132673 1.343207 12 C 3.965936 2.906499 5.891332 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753543 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996606 5.948147 18 C 2.538659 6.272749 8.765815 4.104598 5.463182 19 C 8.172584 11.461550 12.321226 7.984616 9.424872 20 C 3.975885 7.546078 9.495910 4.779375 6.238431 21 C 4.689342 8.627296 10.862465 6.113703 7.256329 22 C 6.060637 9.843569 11.676122 6.991432 8.191955 23 C 6.749771 10.109496 11.267710 6.776659 8.243654 24 C 6.283675 9.210383 9.958324 5.604143 7.365441 25 C 4.971441 7.900724 9.000709 4.471129 6.314666 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526338 1.356436 4.054412 3.668097 3.342683 32 H 8.275948 6.190906 6.186509 4.912999 3.114369 33 H 6.216881 2.662089 5.861942 4.670025 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127748 10.550512 6.053839 6.848232 37 H 4.411790 8.640064 11.384274 6.627778 7.495412 38 H 6.754910 10.700273 12.727187 8.017047 9.046891 39 H 7.106425 9.650906 9.805287 5.772690 7.688352 40 H 4.913499 7.290510 7.981946 3.597331 5.786088 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029678 44 H 3.697300 2.322255 6.405754 3.345379 2.051825 45 H 3.621524 3.890921 6.706738 2.572183 2.056183 46 H 4.225620 4.805107 5.412153 2.562963 5.210230 47 H 3.540006 4.577394 6.403266 3.901180 5.932553 48 H 4.648212 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798352 12.007626 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852403 0.000000 11 C 2.201777 1.317803 5.759597 11.722070 2.082169 12 C 2.438614 3.586647 3.289185 9.914124 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009659 5.716440 15 C 5.694653 6.888339 3.133741 10.287093 6.728803 16 C 4.966561 6.461944 1.301183 8.865993 6.184525 17 C 6.451662 8.094541 2.300774 7.744592 7.705966 18 C 5.729324 7.612617 1.376286 6.844229 7.034464 19 C 8.872496 11.090200 6.465630 1.159209 9.981153 20 C 6.207569 8.282582 2.455603 5.378171 7.503032 21 C 7.206901 9.241019 3.728765 4.819448 8.460183 22 C 7.951061 10.066774 4.867130 3.501042 9.159490 23 C 7.819177 10.030268 5.070980 2.586522 8.998854 24 C 6.908308 9.155501 4.228859 3.502371 8.104487 25 C 6.045074 8.245805 2.849542 4.821490 7.312969 26 C 3.636329 4.166633 4.412749 11.318213 4.269684 27 C 4.016406 4.537237 5.171993 11.535198 4.479394 28 C 4.982669 4.959586 6.514443 12.860446 5.139801 29 C 5.572321 5.073727 7.181166 13.918530 5.593802 30 C 5.301346 4.735016 6.659632 13.747453 5.421046 31 C 4.384414 4.269168 5.337223 12.509207 4.779868 32 H 2.094159 2.144465 6.873709 10.875417 1.077325 33 H 3.224622 2.146377 6.090483 12.474176 3.139906 34 H 3.481428 5.398649 1.973874 8.148982 4.725541 35 H 5.067364 5.871769 3.315077 10.915544 6.010555 36 H 7.338292 8.952401 3.340273 7.704739 8.571361 37 H 7.595535 9.492433 4.074237 5.620215 8.828989 38 H 8.815971 10.882595 5.825164 3.481569 9.991927 39 H 7.093740 9.352277 4.862516 3.484591 8.224053 40 H 5.512569 7.697332 2.492322 5.633413 6.774011 41 H 3.963613 4.904610 4.925248 10.761259 4.543012 42 H 6.484294 5.760041 8.249715 14.926872 6.360823 43 H 6.056521 5.208411 7.413728 14.635995 6.081445 44 H 3.281913 3.901859 3.765098 10.638829 4.106363 45 H 2.611304 4.194431 2.693099 8.934755 3.809270 46 H 5.622742 7.068572 2.925821 9.532200 6.708465 47 H 6.654619 7.842655 3.442576 10.482853 7.720389 48 H 5.887551 6.796170 4.133660 11.228720 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056045 4.643751 4.773396 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731131 8.839314 8.886178 8.882824 9.191941 20 C 7.543387 5.242827 5.252543 4.913264 5.438677 21 C 8.524908 6.305163 6.508577 6.130835 6.726969 22 C 9.479865 7.377960 7.568578 7.321300 7.830571 23 C 9.563696 7.550762 7.589127 7.509244 7.869093 24 C 8.702489 6.692973 6.547917 6.559342 6.807016 25 C 7.656911 5.492810 5.293720 5.201152 5.506805 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009353 3.634206 2.525313 3.555684 3.569902 28 C 4.590943 4.769948 3.793247 4.696683 4.574079 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689457 2.631042 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922105 5.584499 5.823325 4.937121 5.689497 37 H 8.696089 6.479495 6.811934 6.305566 7.012097 38 H 10.303433 8.248523 8.534340 8.253698 8.807561 39 H 9.009688 7.140844 6.878930 7.027151 7.141845 40 H 7.118770 4.990454 4.561764 4.567497 4.733075 41 H 4.512768 3.891164 2.721137 3.781801 3.657693 42 H 5.431870 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427313 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265298 6.738288 27 C 4.829364 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887790 8.745111 29 C 6.522276 8.910682 8.509507 12.907530 9.521502 30 C 5.827669 8.132341 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715896 32 H 7.053435 8.487899 7.718810 10.087107 8.021648 33 H 5.477092 7.190427 7.022122 11.446151 8.014732 34 H 2.480547 4.225112 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720407 2.721641 4.571084 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755259 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812464 6.928053 42 H 7.579574 9.970450 9.581588 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560187 9.809272 44 H 3.046100 4.663362 4.600722 9.539936 5.745623 45 H 2.628580 3.926654 3.452490 7.857416 4.313117 46 H 2.745294 4.784961 4.142600 8.473582 5.016046 47 H 2.699472 4.527524 4.395828 9.379241 5.559911 48 H 3.427649 5.714221 5.375811 10.151173 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893689 6.682494 27 C 8.709644 9.623441 9.377886 8.150413 7.057276 28 C 10.086563 11.005060 10.741861 9.496085 8.423458 29 C 10.820811 11.836200 11.701159 10.515104 9.365094 30 C 10.277853 11.387052 11.412436 10.324432 9.092506 31 C 8.921398 10.049845 10.130363 9.091866 7.832088 32 H 8.938104 9.501662 9.225498 8.337931 7.698458 33 H 8.978843 10.029900 10.219505 9.387444 8.259643 34 H 5.154790 6.032432 5.850374 4.711606 3.528601 35 H 6.801296 8.063397 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093169 8.715186 7.431274 6.435700 42 H 11.895524 12.902296 12.741570 11.536103 10.405665 43 H 10.987078 12.146549 12.256957 11.219066 9.957268 44 H 6.704993 7.876263 8.210057 7.452343 6.204461 45 H 5.303683 6.351530 6.569735 5.802729 4.636775 46 H 6.366113 7.340959 7.213165 6.059871 4.840189 47 H 6.751260 7.895272 8.042109 7.079205 5.778763 48 H 7.782361 8.869581 8.853199 7.735895 6.466305 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153255 5.736259 6.288621 6.283294 33 H 3.376233 4.281193 4.708280 4.423118 3.540914 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322772 9.153669 10.512755 11.131991 10.466613 38 H 10.034779 10.649472 12.031933 12.830866 12.333501 39 H 8.112807 8.187435 9.485100 10.598487 10.547784 40 H 5.856728 6.111270 7.459371 8.456312 8.280004 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368466 5.232424 0.000000 35 H 2.801574 7.009693 4.402313 3.495439 0.000000 36 H 7.760877 9.333927 8.027177 5.261096 5.198825 37 H 9.092235 9.379516 9.047705 5.700487 6.826216 38 H 10.981853 10.316933 10.832711 7.061364 8.935767 39 H 9.387660 8.350517 9.762154 4.972644 8.039953 40 H 7.076332 7.173798 7.733718 2.705605 5.586093 41 H 3.358089 5.071133 4.978622 3.152771 4.414233 42 H 3.376667 6.974631 5.196624 6.903841 5.945103 43 H 2.129151 6.963900 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675694 3.710343 2.390066 3.254259 46 H 4.352828 7.437200 6.381843 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603750 5.766098 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846341 10.142959 7.364175 5.437886 42 H 10.992449 12.210111 13.901706 11.580873 9.477867 43 H 9.605450 11.090989 13.059179 11.496333 9.191060 44 H 5.524091 6.711355 8.681664 7.993080 5.787303 45 H 4.824059 5.490449 7.199777 6.328472 4.282860 46 H 5.802480 6.807019 8.362269 6.283857 3.965563 47 H 5.430537 6.941645 8.820984 7.491683 5.123292 48 H 6.718706 8.074663 9.859145 7.989122 5.622508 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190674042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792246967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000004 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000173 0.000003898 0.000001194 2 9 0.000002152 0.000003293 0.000001535 3 9 -0.000001450 -0.000001082 -0.000000605 4 8 -0.000000690 -0.000000827 -0.000000380 5 7 0.000003526 -0.000000912 0.000000455 6 7 0.000003114 -0.000002481 -0.000000211 7 7 0.000005332 -0.000001877 0.000000331 8 7 -0.000001261 0.000000766 0.000000130 9 7 -0.000003216 -0.000005809 -0.000002614 10 6 0.000004418 -0.000003425 -0.000000003 11 6 0.000004409 -0.000000621 0.000000771 12 6 0.000002193 0.000000453 0.000000593 13 6 0.000000356 0.000000697 0.000000338 14 6 -0.000000721 0.000002304 0.000000577 15 6 -0.000002643 0.000002543 0.000000265 16 6 -0.000000439 0.000002040 0.000000694 17 6 -0.000000365 0.000002497 0.000000772 18 6 -0.000000862 0.000001020 -0.000000193 19 6 -0.000002431 -0.000004936 -0.000001746 20 6 -0.000001449 -0.000000478 -0.000000546 21 6 -0.000000988 -0.000000523 -0.000000281 22 6 -0.000001438 -0.000001866 -0.000000844 23 6 -0.000002463 -0.000003183 -0.000001687 24 6 -0.000002752 -0.000003305 -0.000001694 25 6 -0.000002228 -0.000001966 -0.000001090 26 6 0.000000348 0.000000837 0.000000411 27 6 -0.000000517 -0.000000231 -0.000000281 28 6 -0.000000586 0.000000042 -0.000000122 29 6 0.000000474 0.000001234 0.000000522 30 6 0.000001404 0.000002386 0.000000930 31 6 0.000001297 0.000002171 0.000000923 32 1 0.000004668 -0.000004589 -0.000000535 33 1 0.000004871 0.000000777 0.000001212 34 1 -0.000000900 -0.000000814 -0.000000477 35 1 -0.000000005 0.000003484 0.000001096 36 1 -0.000000256 0.000003024 0.000000949 37 1 -0.000000320 0.000000594 0.000000135 38 1 -0.000001077 -0.000001862 -0.000000810 39 1 -0.000003400 -0.000004428 -0.000002088 40 1 -0.000002638 -0.000001947 -0.000001126 41 1 -0.000001329 -0.000001249 -0.000000662 42 1 0.000000411 0.000001407 0.000000570 43 1 0.000002087 0.000003430 0.000001526 44 1 0.000002859 0.000001661 0.000001107 45 1 0.000002110 -0.000000015 0.000000376 46 1 -0.000003384 0.000001418 -0.000000236 47 1 -0.000003340 0.000003695 0.000000499 48 1 -0.000002706 0.000002757 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005809 RMS 0.000002043 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 0.000000051 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= 3.18D-12 DEPred=-2.89D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00273 0.00301 0.00365 0.00645 Eigenvalues --- 0.00864 0.01165 0.01432 0.01690 0.01799 Eigenvalues --- 0.01851 0.01885 0.01942 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02223 0.02233 0.02243 Eigenvalues --- 0.02252 0.02260 0.02273 0.02281 0.02296 Eigenvalues --- 0.02310 0.02312 0.02325 0.02366 0.02505 Eigenvalues --- 0.02649 0.02790 0.02846 0.03864 0.04579 Eigenvalues --- 0.04935 0.05030 0.05405 0.05444 0.05591 Eigenvalues --- 0.05709 0.05934 0.05962 0.06522 0.06833 Eigenvalues --- 0.07670 0.08000 0.08327 0.09621 0.12870 Eigenvalues --- 0.14949 0.15581 0.15894 0.15914 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16024 Eigenvalues --- 0.16050 0.16098 0.16197 0.16865 0.17592 Eigenvalues --- 0.19091 0.19370 0.21373 0.22048 0.22304 Eigenvalues --- 0.22877 0.22899 0.23244 0.23884 0.24207 Eigenvalues --- 0.24605 0.24737 0.24936 0.24992 0.25068 Eigenvalues --- 0.25242 0.25632 0.25799 0.26157 0.27342 Eigenvalues --- 0.29590 0.30055 0.30860 0.31522 0.32731 Eigenvalues --- 0.33483 0.34225 0.34666 0.34961 0.35037 Eigenvalues --- 0.35086 0.35227 0.35353 0.35859 0.35951 Eigenvalues --- 0.35952 0.36004 0.36038 0.36070 0.36168 Eigenvalues --- 0.36451 0.36494 0.36620 0.36970 0.38555 Eigenvalues --- 0.39528 0.40692 0.41631 0.42729 0.43016 Eigenvalues --- 0.43415 0.44035 0.46125 0.46290 0.47020 Eigenvalues --- 0.47172 0.47392 0.47706 0.48216 0.48364 Eigenvalues --- 0.48865 0.49560 0.50351 0.51879 0.52668 Eigenvalues --- 0.53534 0.53955 0.54887 0.55940 0.60442 Eigenvalues --- 0.63863 0.67500 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.17457809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92599860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 -0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09350 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 -0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.932939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100713 6.703122 2 9 0 -1.707154 11.025962 3.033181 3 9 0 2.316933 9.183294 -0.078951 4 8 0 1.179273 8.317555 4.484327 5 7 0 1.080551 11.284233 4.983514 6 7 0 2.361939 11.070325 5.345152 7 7 0 2.167730 13.017930 4.215790 8 7 0 -0.478474 7.325590 6.511436 9 7 0 3.572276 4.011887 12.032570 10 6 0 2.969782 12.137039 4.863613 11 6 0 0.986124 12.441982 4.309047 12 6 0 0.046423 10.312776 5.238647 13 6 0 0.063906 9.133637 4.236212 14 6 0 -1.255959 8.316068 4.393500 15 6 0 -1.256743 7.085926 3.485359 16 6 0 -1.425133 7.892691 5.822009 17 6 0 -2.169898 7.374483 8.070365 18 6 0 -0.876113 7.028292 7.795048 19 6 0 2.818149 4.523504 11.316116 20 6 0 0.069871 6.386678 8.713196 21 6 0 -0.204415 6.282111 10.080708 22 6 0 0.690333 5.670461 10.936746 23 6 0 1.888757 5.153169 10.434654 24 6 0 2.176230 5.255838 9.071110 25 6 0 1.271733 5.867201 8.223097 26 6 0 0.189273 9.631604 2.808901 27 6 0 1.219482 9.178818 1.991260 28 6 0 1.313109 9.636229 0.690000 29 6 0 0.414750 10.538063 0.151303 30 6 0 -0.614916 11.000254 0.959056 31 6 0 -0.705590 10.540999 2.257553 32 1 0 4.028895 12.287481 4.991188 33 1 0 0.050741 12.814637 3.926023 34 1 0 1.005186 7.864203 5.326184 35 1 0 -2.084649 8.969930 4.122694 36 1 0 -2.727065 7.230765 8.979689 37 1 0 -1.118408 6.693237 10.485095 38 1 0 0.472251 5.596037 11.992062 39 1 0 3.102139 4.855551 8.684500 40 1 0 1.487643 5.941678 7.167844 41 1 0 1.940045 8.476331 2.378084 42 1 0 0.523906 10.870659 -0.869993 43 1 0 -1.342567 11.711113 0.596716 44 1 0 -0.908192 10.830489 5.204889 45 1 0 0.196265 9.918743 6.241036 46 1 0 -0.403608 6.452331 3.719988 47 1 0 -2.170059 6.510785 3.625972 48 1 0 -1.192559 7.383732 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842741 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650075 4.215775 4.781974 0.000000 5 N 5.380427 3.412008 5.618820 3.010002 0.000000 6 N 6.194111 4.680245 5.743153 3.117284 1.348515 7 N 7.487554 4.514557 5.759470 4.810684 2.185650 8 N 2.551247 5.225004 7.395848 2.800231 4.520615 9 N 9.329092 12.572137 13.229069 9.013391 10.430000 10 C 7.358551 5.143802 5.794804 4.235355 2.076258 11 C 6.300177 3.299499 5.625356 4.132666 1.343207 12 C 3.965913 2.906501 5.891332 2.415213 1.441611 13 C 3.993309 2.857417 4.868185 1.404134 2.493409 14 C 2.844066 3.065546 5.789685 2.436926 3.823270 15 C 3.753557 3.991393 5.465750 2.906720 5.033209 16 C 1.731890 4.204104 7.105635 2.958519 4.299312 17 C 1.712331 6.238642 9.477067 4.996599 5.948127 18 C 2.538659 6.272748 8.765811 4.104593 5.463176 19 C 8.172583 11.461559 12.321218 7.984615 9.424890 20 C 3.975885 7.546081 9.495904 4.779371 6.238433 21 C 4.689343 8.627281 10.862446 6.113682 7.256290 22 C 6.060637 9.843560 11.676104 6.991414 8.191927 23 C 6.749770 10.109504 11.267702 6.776658 8.243668 24 C 6.283673 9.210407 9.958330 5.604161 7.365494 25 C 4.971439 7.900748 9.000717 4.471150 6.314719 26 C 5.202094 2.364524 3.614915 2.348164 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737239 3.611890 2.346640 4.928514 4.934605 30 C 6.828641 2.344278 3.602019 4.779490 4.376244 31 C 5.526331 1.356437 4.054412 3.668097 3.342688 32 H 8.275919 6.190918 6.186525 4.913000 3.114369 33 H 6.216864 2.662089 5.861920 4.670015 2.126249 34 H 4.149035 4.755142 5.716307 0.971883 3.437980 35 H 2.842794 2.357289 6.088783 3.348068 4.014411 36 H 2.443361 7.127741 10.550509 6.053831 6.848208 37 H 4.411792 8.640032 11.384244 6.627742 7.495336 38 H 6.754911 10.700254 12.727160 8.017021 9.046841 39 H 7.106422 9.650942 9.805304 5.772724 7.688438 40 H 4.913494 7.290550 7.981969 3.597381 5.786183 41 H 6.502931 4.497981 2.584349 2.245049 3.925724 42 H 8.761189 4.498501 2.586097 5.967964 5.894441 43 H 7.263168 2.557091 4.498704 5.743642 5.029684 44 H 3.697278 2.322254 6.405751 3.345379 2.051826 45 H 3.621495 3.890921 6.706739 2.572184 2.056182 46 H 4.225633 4.805105 5.412157 2.562964 5.210230 47 H 3.540029 4.577391 6.403269 3.901181 5.932553 48 H 4.648224 3.725870 4.679937 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683945 0.000000 9 N 9.798369 12.007648 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852421 0.000000 11 C 2.201777 1.317803 5.759604 11.722094 2.082169 12 C 2.438614 3.586647 3.289193 9.914143 3.466210 13 C 3.203352 4.417491 2.956325 9.966152 4.225892 14 C 4.645510 5.818997 2.463978 10.009657 5.716442 15 C 5.694658 6.888339 3.133733 10.287077 6.728806 16 C 4.966555 6.461941 1.301183 8.865992 6.184520 17 C 6.451634 8.094520 2.300774 7.744591 7.705939 18 C 5.729311 7.612610 1.376285 6.844228 7.034452 19 C 8.872509 11.090219 6.465629 1.159209 9.981168 20 C 6.207563 8.282582 2.455602 5.378171 7.503027 21 C 7.206848 9.240974 3.728761 4.819448 8.460129 22 C 7.951020 10.066740 4.867127 3.501042 9.159446 23 C 7.819185 10.030282 5.070979 2.586522 8.998863 24 C 6.908366 9.155560 4.228860 3.502371 8.104547 25 C 6.045132 8.245862 2.849545 4.821490 7.313027 26 C 3.636339 4.166633 4.412749 11.318215 4.269692 27 C 4.016417 4.537233 5.171992 11.535195 4.479401 28 C 4.982682 4.959584 6.514442 12.860442 5.139812 29 C 5.572335 5.073730 7.181165 13.918529 5.593816 30 C 5.301359 4.735023 6.659632 13.747457 5.421061 31 C 4.384425 4.269174 5.337224 12.509213 4.779879 32 H 2.094159 2.144465 6.873710 10.875432 1.077325 33 H 3.224622 2.146377 6.090490 12.474202 3.139906 34 H 3.481430 5.398646 1.973873 8.148982 4.725541 35 H 5.067367 5.871771 3.315078 10.915545 6.010558 36 H 7.338259 8.952376 3.340273 7.704736 8.571328 37 H 7.595441 9.492346 4.074230 5.620217 8.828892 38 H 8.815904 10.882534 5.825160 3.481569 9.991854 39 H 7.093840 9.352376 4.862519 3.484590 8.224158 40 H 5.512679 7.697434 2.492328 5.633414 6.774121 41 H 3.963621 4.904602 4.925246 10.761252 4.543016 42 H 6.484308 5.760044 8.249714 14.926870 6.360838 43 H 6.056535 5.208421 7.413729 14.636000 6.081461 44 H 3.281912 3.901860 3.765109 10.638851 4.106363 45 H 2.611301 4.194432 2.693108 8.934778 3.809268 46 H 5.622746 7.068570 2.925811 9.532179 6.708467 47 H 6.654622 7.842655 3.442567 10.482833 7.720392 48 H 5.887557 6.796171 4.133653 11.228703 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549709 1.529042 0.000000 16 C 5.366495 2.891816 2.504384 1.499503 2.477732 17 C 7.056028 4.643735 4.773388 3.903999 4.683951 18 C 6.702847 4.263108 4.240451 3.656936 4.326849 19 C 10.731152 8.839331 8.886182 8.882822 9.191926 20 C 7.543391 5.242831 5.252542 4.913262 5.438670 21 C 8.524873 6.305135 6.508558 6.130829 6.726971 22 C 9.479840 7.377942 7.568563 7.321295 7.830569 23 C 9.563712 7.550776 7.589129 7.509242 7.869080 24 C 8.702544 6.693017 6.547937 6.559343 6.806992 25 C 7.656964 5.492855 5.293742 5.201153 5.506782 26 C 3.283844 2.527462 1.516873 2.516005 3.004835 27 C 4.009343 3.634205 2.525313 3.555685 3.569904 28 C 4.590934 4.769948 3.793248 4.696684 4.574081 29 C 4.608494 5.105633 4.333819 5.071959 5.082034 30 C 3.983008 4.384620 3.832077 4.405814 4.702778 31 C 3.268679 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637698 7.567143 33 H 1.077275 2.825299 3.694070 4.707773 5.892523 34 H 4.689455 2.631045 1.919768 2.487340 3.018389 35 H 4.638914 2.755005 2.157771 1.089769 2.154320 36 H 7.922086 5.584481 5.823317 4.937122 5.689507 37 H 8.696016 6.479437 6.811898 6.305556 7.012107 38 H 10.303385 8.248489 8.534317 8.253692 8.807564 39 H 9.009775 7.140911 6.878964 7.027154 7.141813 40 H 7.118862 4.990532 4.561808 4.567501 4.733038 41 H 4.512756 3.891163 2.721137 3.781802 3.657696 42 H 5.431865 6.152618 5.413148 6.115407 6.038543 43 H 4.442789 5.043031 4.676267 5.094054 5.453804 44 H 2.643459 1.086488 2.182342 2.664884 4.135217 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176913 4.172755 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222946 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713877 3.016269 2.496439 3.708750 1.398663 22 C 5.964397 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520822 4.937507 3.753229 2.447126 2.417364 25 C 4.140160 3.760326 2.478831 3.709945 1.398044 26 C 3.835225 6.192196 5.724853 10.265300 6.738286 27 C 4.829363 7.190204 6.534542 10.544223 7.368994 28 C 6.072513 8.468567 7.878816 11.887786 8.745107 29 C 6.522275 8.910678 8.509504 12.907529 9.521499 30 C 5.827668 8.132337 7.910467 12.688693 9.048796 31 C 4.498514 6.779366 6.559881 11.431734 7.715896 32 H 7.053430 8.487869 7.718795 10.087119 8.021639 33 H 5.477091 7.190416 7.022122 11.446175 8.014739 34 H 2.480546 4.225105 3.214549 7.094110 3.811790 35 H 2.117327 4.258735 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598299 2.933658 37 H 4.824639 2.720413 2.721639 4.571086 2.155368 38 H 6.851587 5.052082 4.635123 2.666546 3.396761 39 H 6.157457 5.875080 4.619353 2.667641 3.397032 40 H 3.755262 4.030519 2.676090 4.581444 2.143879 41 H 4.850328 7.106882 6.274637 9.812458 6.928048 42 H 7.579574 9.970447 9.581585 13.930226 10.590077 43 H 6.472314 8.680222 8.600137 13.560192 9.809272 44 H 3.046100 4.663350 4.600723 9.539957 5.745631 45 H 2.628574 3.926631 3.452485 7.857437 4.313123 46 H 2.745294 4.784968 4.142596 8.473562 5.016036 47 H 2.699473 4.527538 4.395828 9.379223 5.559904 48 H 3.427650 5.714228 5.375809 10.151158 6.475840 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015814 9.055582 9.005372 7.893706 6.682512 27 C 8.709625 9.623424 9.377882 8.150425 7.057289 28 C 10.086545 11.005043 10.741856 9.496095 8.423470 29 C 10.820794 11.836185 11.701157 10.515117 9.365107 30 C 10.277837 11.387039 11.412438 10.324449 9.092523 31 C 8.921382 10.049832 10.130366 9.091885 7.832108 32 H 8.938042 9.501611 9.225503 8.337994 7.698517 33 H 8.978817 10.029883 10.219524 9.387496 8.259693 34 H 5.154770 6.032416 5.850373 4.711623 3.528621 35 H 6.801292 8.063394 8.378332 7.512416 6.140483 36 H 2.911348 4.235945 5.266796 5.286870 4.292100 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137043 1.079687 41 H 8.291184 9.093150 8.715179 7.431283 6.435711 42 H 11.895507 12.902280 12.741567 11.536114 10.405677 43 H 10.987063 12.146537 12.256961 11.219085 9.957286 44 H 6.704973 7.876253 8.210075 7.452387 6.204505 45 H 5.303651 6.351511 6.569753 5.802781 4.636829 46 H 6.366114 7.340955 7.213147 6.059840 4.840159 47 H 6.751271 7.895277 8.042093 7.079170 5.778728 48 H 7.782361 8.869578 8.853185 7.735873 6.466284 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153518 5.153266 5.736275 6.288640 6.283312 33 H 3.376219 4.281173 4.708259 4.423100 3.540901 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235170 8.258831 9.530384 9.937285 9.110476 37 H 8.322739 9.153637 10.512724 11.131960 10.466581 38 H 10.034755 10.649447 12.031908 12.830842 12.333479 39 H 8.112838 8.187460 9.485123 10.598512 10.547814 40 H 5.856765 6.111302 7.459399 8.456341 8.280036 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193140 5.171524 5.232057 4.259334 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359965 3.613399 4.718596 5.486204 5.324566 47 H 3.996694 4.612989 5.524563 5.913843 5.448509 48 H 2.664249 3.040058 3.796817 4.215799 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739190 0.000000 33 H 2.919805 4.151888 0.000000 34 H 4.416841 5.368466 5.232420 0.000000 35 H 2.801574 7.009696 4.402311 3.495440 0.000000 36 H 7.760872 9.333890 8.027165 5.261087 5.198826 37 H 9.092202 9.379409 9.047645 5.700454 6.826206 38 H 10.981831 10.316849 10.832675 7.061340 8.935762 39 H 9.387693 8.350630 9.762233 4.972674 8.039960 40 H 7.076368 7.173912 7.733800 2.705657 5.586100 41 H 3.358089 5.071140 4.978603 3.152770 4.414235 42 H 3.376666 6.974652 5.196605 6.903841 5.945103 43 H 2.129151 6.963920 3.774037 6.532880 4.527393 44 H 2.968441 5.152021 2.547919 3.531937 2.452932 45 H 4.131426 4.675692 3.710346 2.390071 3.254256 46 H 4.352828 7.437204 6.381835 2.560849 3.053911 47 H 4.501096 8.582602 6.690332 3.847680 2.510263 48 H 3.199826 7.603758 5.766088 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267809 0.000000 38 H 4.688534 2.450509 0.000000 39 H 6.301460 4.942900 4.290058 0.000000 40 H 4.765322 4.284915 4.942020 2.467087 0.000000 41 H 8.180131 8.846310 10.142933 7.364197 5.437917 42 H 10.992446 12.210081 13.901682 11.580896 9.477894 43 H 9.605446 11.090958 13.059158 11.496364 9.191093 44 H 5.524077 6.711306 8.681637 7.993143 5.787374 45 H 4.824034 5.490382 7.199740 6.328549 4.282952 46 H 5.802488 6.807029 8.362271 6.283816 3.965514 47 H 5.430554 6.941673 8.820999 7.491634 5.123233 48 H 6.718715 8.074669 9.859145 7.989093 5.622477 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652455 6.241531 4.711627 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374906 6.438154 6.187993 4.650570 4.327994 47 H 4.723723 6.817599 6.074911 4.769186 4.904307 48 H 3.318262 5.105218 4.706134 4.427607 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191054063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792626985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000020 0.000013 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3063 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3013 1521. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000048 0.000003756 0.000001230 2 9 0.000002332 0.000003252 0.000001423 3 9 -0.000001275 -0.000001162 -0.000000767 4 8 -0.000000569 -0.000000820 -0.000000400 5 7 0.000003290 -0.000000752 0.000000220 6 7 0.000003250 -0.000002598 -0.000000001 7 7 0.000005271 -0.000002151 0.000000501 8 7 -0.000001168 0.000000801 -0.000000048 9 7 -0.000003120 -0.000005855 -0.000002504 10 6 0.000004406 -0.000003100 -0.000000301 11 6 0.000004597 -0.000000573 0.000000842 12 6 0.000002133 0.000000307 0.000000529 13 6 0.000000132 0.000000733 0.000000106 14 6 -0.000000656 0.000002366 0.000000638 15 6 -0.000002666 0.000002650 0.000000324 16 6 -0.000000676 0.000002183 0.000000438 17 6 -0.000000404 0.000002519 0.000000715 18 6 -0.000000966 0.000000865 0.000000420 19 6 -0.000002585 -0.000004845 -0.000001941 20 6 -0.000001396 -0.000000539 -0.000000360 21 6 -0.000000988 -0.000000495 -0.000000605 22 6 -0.000001726 -0.000001765 -0.000000918 23 6 -0.000002271 -0.000003304 -0.000001486 24 6 -0.000002663 -0.000003259 -0.000001816 25 6 -0.000002501 -0.000001807 -0.000001047 26 6 0.000000304 0.000000969 0.000000303 27 6 -0.000000612 -0.000000247 -0.000000056 28 6 -0.000000628 -0.000000008 0.000000041 29 6 0.000000439 0.000001337 0.000000375 30 6 0.000001280 0.000002389 0.000001198 31 6 0.000001273 0.000002130 0.000001011 32 1 0.000004622 -0.000004623 -0.000000537 33 1 0.000004929 0.000000771 0.000001298 34 1 -0.000000915 -0.000000880 -0.000000407 35 1 0.000000033 0.000003426 0.000001130 36 1 -0.000000201 0.000003058 0.000000879 37 1 -0.000000241 0.000000467 0.000000131 38 1 -0.000001092 -0.000001916 -0.000000755 39 1 -0.000003312 -0.000004411 -0.000002099 40 1 -0.000002557 -0.000001927 -0.000001142 41 1 -0.000001323 -0.000001250 -0.000000702 42 1 0.000000427 0.000001419 0.000000506 43 1 0.000002109 0.000003425 0.000001512 44 1 0.000002868 0.000001684 0.000001094 45 1 0.000002160 -0.000000035 0.000000447 46 1 -0.000003362 0.000001394 -0.000000237 47 1 -0.000003330 0.000003684 0.000000496 48 1 -0.000002702 0.000002734 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000002042 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 0.000000061 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= 2.77D-11 DEPred=-1.93D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00171 0.00226 0.00307 0.00346 0.00651 Eigenvalues --- 0.00869 0.01169 0.01437 0.01692 0.01799 Eigenvalues --- 0.01855 0.01894 0.01943 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02238 0.02244 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02373 0.02533 Eigenvalues --- 0.02694 0.02794 0.02836 0.03871 0.04585 Eigenvalues --- 0.04992 0.05041 0.05435 0.05457 0.05594 Eigenvalues --- 0.05709 0.05887 0.05989 0.06521 0.06934 Eigenvalues --- 0.07685 0.08183 0.08338 0.09621 0.12880 Eigenvalues --- 0.15131 0.15565 0.15902 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16025 Eigenvalues --- 0.16052 0.16094 0.16203 0.16853 0.17594 Eigenvalues --- 0.19086 0.19385 0.21468 0.22049 0.22250 Eigenvalues --- 0.22857 0.22928 0.23280 0.23880 0.24217 Eigenvalues --- 0.24608 0.24745 0.24948 0.24998 0.25059 Eigenvalues --- 0.25253 0.25658 0.25802 0.26317 0.27314 Eigenvalues --- 0.29576 0.30107 0.30854 0.31579 0.32755 Eigenvalues --- 0.33453 0.34156 0.34693 0.34962 0.35039 Eigenvalues --- 0.35091 0.35227 0.35354 0.35863 0.35952 Eigenvalues --- 0.35977 0.36007 0.36039 0.36075 0.36184 Eigenvalues --- 0.36452 0.36496 0.36610 0.37034 0.38523 Eigenvalues --- 0.39543 0.40665 0.41668 0.42920 0.43137 Eigenvalues --- 0.43353 0.44013 0.46146 0.46282 0.47046 Eigenvalues --- 0.47232 0.47381 0.47741 0.48216 0.48457 Eigenvalues --- 0.48862 0.49560 0.50433 0.51939 0.52846 Eigenvalues --- 0.53635 0.53950 0.54939 0.55912 0.60439 Eigenvalues --- 0.63905 0.67477 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.50902499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45267 0.54733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 0.00000 2.49029 R13 2.45888 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.172270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901557 8.100705 6.703120 2 9 0 -1.707147 11.025971 3.033187 3 9 0 2.316921 9.183284 -0.078958 4 8 0 1.179270 8.317548 4.484323 5 7 0 1.080561 11.284227 4.983511 6 7 0 2.361950 11.070313 5.345141 7 7 0 2.167743 13.017922 4.215786 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572281 4.011905 12.032577 10 6 0 2.969795 12.137025 4.863602 11 6 0 0.986135 12.441978 4.309049 12 6 0 0.046431 10.312773 5.238647 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255962 8.316072 4.393501 15 6 0 -1.256753 7.085931 3.485359 16 6 0 -1.425135 7.892692 5.822010 17 6 0 -2.169904 7.374475 8.070363 18 6 0 -0.876117 7.028290 7.795049 19 6 0 2.818153 4.523518 11.316122 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204435 6.282079 10.080703 22 6 0 0.690316 5.670434 10.936742 23 6 0 1.888759 5.153179 10.434658 24 6 0 2.176248 5.255879 9.071120 25 6 0 1.271750 5.867238 8.223106 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219475 9.178812 1.991256 28 6 0 1.313101 9.636224 0.689996 29 6 0 0.414746 10.538063 0.151302 30 6 0 -0.614915 11.000260 0.959059 31 6 0 -0.705588 10.541003 2.257556 32 1 0 4.028909 12.287463 4.991170 33 1 0 0.050751 12.814640 3.926033 34 1 0 1.005183 7.864198 5.326180 35 1 0 -2.084650 8.969937 4.122699 36 1 0 -2.727072 7.230755 8.979686 37 1 0 -1.118443 6.693174 10.485086 38 1 0 0.472220 5.595984 11.992054 39 1 0 3.102172 4.855620 8.684515 40 1 0 1.487673 5.941739 7.167857 41 1 0 1.940037 8.476322 2.378077 42 1 0 0.523900 10.870660 -0.869993 43 1 0 -1.342564 11.711122 0.596722 44 1 0 -0.908182 10.830490 5.204893 45 1 0 0.196275 9.918738 6.241035 46 1 0 -0.403620 6.452332 3.719986 47 1 0 -2.170071 6.510793 3.625974 48 1 0 -1.192571 7.383737 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650079 4.215774 4.781974 0.000000 5 N 5.380440 3.412005 5.618820 3.010002 0.000000 6 N 6.194125 4.680241 5.743149 3.117283 1.348515 7 N 7.487566 4.514552 5.759473 4.810686 2.185650 8 N 2.551247 5.225003 7.395849 2.800231 4.520612 9 N 9.329093 12.572132 13.229073 9.013390 10.429988 10 C 7.358565 5.143796 5.794801 4.235355 2.076258 11 C 6.300189 3.299496 5.625361 4.132668 1.343207 12 C 3.965925 2.906500 5.891332 2.415213 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753549 3.991395 5.465748 2.906720 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299314 17 C 1.712331 6.238646 9.477068 4.996603 5.948137 18 C 2.538659 6.272749 8.765812 4.104596 5.463179 19 C 8.172584 11.461555 12.321221 7.984615 9.424880 20 C 3.975885 7.546080 9.495906 4.779373 6.238432 21 C 4.689343 8.627290 10.862456 6.113694 7.256312 22 C 6.060637 9.843566 11.676113 6.991424 8.191943 23 C 6.749771 10.109500 11.267706 6.776658 8.243660 24 C 6.283674 9.210394 9.958325 5.604150 7.365463 25 C 4.971440 7.900735 9.000712 4.471138 6.314689 26 C 5.202098 2.364524 3.614915 2.348164 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928514 4.934604 30 C 6.828645 2.344278 3.602020 4.779490 4.376242 31 C 5.526335 1.356437 4.054412 3.668097 3.342685 32 H 8.275933 6.190913 6.186519 4.912999 3.114369 33 H 6.216874 2.662089 5.861930 4.670019 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088782 3.348068 4.014411 36 H 2.443360 7.127745 10.550510 6.053835 6.848220 37 H 4.411791 8.640051 11.384261 6.627762 7.495379 38 H 6.754910 10.700266 12.727175 8.017035 9.046870 39 H 7.106424 9.650922 9.805292 5.772704 7.688389 40 H 4.913497 7.290527 7.981955 3.597352 5.786129 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967964 5.894440 43 H 7.263172 2.557091 4.498704 5.743642 5.029681 44 H 3.697290 2.322254 6.405752 3.345379 2.051825 45 H 3.621510 3.890921 6.706739 2.572183 2.056182 46 H 4.225626 4.805106 5.412154 2.562963 5.210230 47 H 3.540017 4.577393 6.403267 3.901181 5.932553 48 H 4.648218 3.725872 4.679935 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683943 0.000000 9 N 9.798358 12.007634 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852409 0.000000 11 C 2.201777 1.317803 5.759600 11.722080 2.082169 12 C 2.438614 3.586647 3.289189 9.914133 3.466210 13 C 3.203350 4.417491 2.956324 9.966150 4.225891 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888339 3.133737 10.287086 6.728805 16 C 4.966557 6.461943 1.301183 8.865992 6.184522 17 C 6.451647 8.094531 2.300774 7.744592 7.705952 18 C 5.729316 7.612613 1.376285 6.844229 7.034457 19 C 8.872500 11.090207 6.465630 1.159209 9.981158 20 C 6.207565 8.282582 2.455602 5.378171 7.503028 21 C 7.206876 9.240999 3.728763 4.819448 8.460158 22 C 7.951041 10.066758 4.867129 3.501042 9.159469 23 C 7.819179 10.030273 5.070980 2.586522 8.998856 24 C 6.908331 9.155526 4.228859 3.502371 8.104511 25 C 6.045098 8.245829 2.849543 4.821491 7.312992 26 C 3.636335 4.166633 4.412749 11.318214 4.269689 27 C 4.016413 4.537235 5.171993 11.535196 4.479398 28 C 4.982678 4.959585 6.514442 12.860444 5.139808 29 C 5.572330 5.073729 7.181166 13.918529 5.593811 30 C 5.301354 4.735020 6.659632 13.747455 5.421055 31 C 4.384421 4.269171 5.337224 12.509210 4.779875 32 H 2.094159 2.144465 6.873709 10.875421 1.077325 33 H 3.224622 2.146377 6.090487 12.474188 3.139906 34 H 3.481429 5.398647 1.973873 8.148982 4.725540 35 H 5.067366 5.871771 3.315077 10.915545 6.010557 36 H 7.338274 8.952388 3.340273 7.704738 8.571343 37 H 7.595493 9.492395 4.074234 5.620216 8.828946 38 H 8.815940 10.882568 5.825162 3.481569 9.991893 39 H 7.093782 9.352318 4.862517 3.484591 8.224096 40 H 5.512615 7.697375 2.492325 5.633413 6.774057 41 H 3.963618 4.904605 4.925247 10.761255 4.543015 42 H 6.484303 5.760044 8.249715 14.926871 6.360832 43 H 6.056529 5.208417 7.413729 14.635997 6.081455 44 H 3.281913 3.901859 3.765104 10.638840 4.106363 45 H 2.611302 4.194431 2.693103 8.934767 3.809269 46 H 5.622744 7.068570 2.925816 9.532190 6.708466 47 H 6.654620 7.842655 3.442572 10.482844 7.720390 48 H 5.887555 6.796171 4.133656 11.228712 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643743 4.773392 3.903999 4.683947 18 C 6.702849 4.263110 4.240453 3.656937 4.326850 19 C 10.731140 8.839322 8.886180 8.882823 9.191934 20 C 7.543389 5.242829 5.252543 4.913263 5.438673 21 C 8.524893 6.305151 6.508569 6.130832 6.726969 22 C 9.479855 7.377953 7.568571 7.321298 7.830569 23 C 9.563703 7.550769 7.589128 7.509243 7.869087 24 C 8.702512 6.692992 6.547926 6.559342 6.807005 25 C 7.656933 5.492830 5.293729 5.201152 5.506794 26 C 3.283847 2.527462 1.516873 2.516005 3.004835 27 C 4.009347 3.634205 2.525313 3.555685 3.569903 28 C 4.590938 4.769948 3.793247 4.696684 4.574080 29 C 4.608497 5.105633 4.333819 5.071959 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122289 6.637696 7.567141 33 H 1.077275 2.825299 3.694074 4.707775 5.892527 34 H 4.689456 2.631043 1.919768 2.487339 3.018390 35 H 4.638914 2.755005 2.157771 1.089769 2.154320 36 H 7.922096 5.584490 5.823321 4.937121 5.689502 37 H 8.696058 6.479471 6.811919 6.305562 7.012101 38 H 10.303412 8.248509 8.534330 8.253696 8.807562 39 H 9.009725 7.140873 6.878945 7.027151 7.141830 40 H 7.118809 4.990488 4.561783 4.567498 4.733058 41 H 4.512761 3.891164 2.721137 3.781801 3.657694 42 H 5.431868 6.152618 5.413148 6.115407 6.038543 43 H 4.442788 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844453 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534544 10.544224 7.368996 28 C 6.072513 8.468568 7.878818 11.887788 8.745109 29 C 6.522276 8.910680 8.509506 12.907529 9.521501 30 C 5.827669 8.132339 7.910469 12.688691 9.048796 31 C 4.498515 6.779369 6.559882 11.431732 7.715896 32 H 7.053432 8.487883 7.718802 10.087110 8.021642 33 H 5.477092 7.190422 7.022123 11.446162 8.014736 34 H 2.480546 4.225109 3.214551 7.094110 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720410 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581444 2.143879 41 H 4.850328 7.106883 6.274639 9.812461 6.928050 42 H 7.579574 9.970449 9.581587 13.930226 10.590079 43 H 6.472315 8.680225 8.600139 13.560190 9.809272 44 H 3.046101 4.663357 4.600723 9.539947 5.745628 45 H 2.628577 3.926642 3.452488 7.857426 4.313120 46 H 2.745294 4.784965 4.142598 8.473572 5.016041 47 H 2.699472 4.527531 4.395828 9.379233 5.559907 48 H 3.427650 5.714225 5.375810 10.151166 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005371 7.893696 6.682501 27 C 8.709635 9.623433 9.377884 8.150417 7.057281 28 C 10.086555 11.005052 10.741858 9.496088 8.423462 29 C 10.820804 11.836194 11.701158 10.515109 9.365099 30 C 10.277846 11.387047 11.412437 10.324439 9.092513 31 C 8.921392 10.049840 10.130364 9.091874 7.832096 32 H 8.938075 9.501637 9.225498 8.337956 7.698482 33 H 8.978833 10.029894 10.219513 9.387467 8.259665 34 H 5.154781 6.032425 5.850373 4.711613 3.528609 35 H 6.801295 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266798 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291195 9.093160 8.715182 7.431277 6.435704 42 H 11.895516 12.902289 12.741568 11.536107 10.405670 43 H 10.987072 12.146544 12.256959 11.219074 9.957276 44 H 6.704985 7.876260 8.210066 7.452363 6.204481 45 H 5.303670 6.351522 6.569743 5.802752 4.636799 46 H 6.366113 7.340956 7.213156 6.059857 4.840175 47 H 6.751264 7.895274 8.042101 7.079189 5.778746 48 H 7.782361 8.869579 8.853193 7.735884 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153514 5.153262 5.736269 6.288632 6.283305 33 H 3.376225 4.281182 4.708268 4.423108 3.540907 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708245 3.937502 4.875664 4.947524 4.036204 36 H 7.235173 8.258833 9.530385 9.937287 9.110479 37 H 8.322758 9.153655 10.512742 11.131978 10.466600 38 H 10.034769 10.649460 12.031922 12.830855 12.333492 39 H 8.112820 8.187445 9.485109 10.598497 10.547796 40 H 5.856744 6.111283 7.459383 8.456324 8.280017 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613397 4.718594 5.486203 5.324566 47 H 3.996694 4.612988 5.524561 5.913842 5.448510 48 H 2.664249 3.040057 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739184 0.000000 33 H 2.919810 4.151888 0.000000 34 H 4.416841 5.368466 5.232421 0.000000 35 H 2.801575 7.009695 4.402313 3.495439 0.000000 36 H 7.760875 9.333908 8.027171 5.261091 5.198825 37 H 9.092221 9.379467 9.047681 5.700473 6.826212 38 H 10.981844 10.316894 10.832697 7.061353 8.935765 39 H 9.387674 8.350564 9.762188 4.972657 8.039956 40 H 7.076347 7.173846 7.733753 2.705627 5.586096 41 H 3.358089 5.071138 4.978612 3.152770 4.414234 42 H 3.376666 6.974643 5.196614 6.903841 5.945104 43 H 2.129151 6.963912 3.774042 6.532880 4.527394 44 H 2.968442 5.152021 2.547918 3.531936 2.452933 45 H 4.131426 4.675692 3.710345 2.390069 3.254258 46 H 4.352828 7.437201 6.381839 2.560850 3.053911 47 H 4.501097 8.582600 6.690335 3.847680 2.510263 48 H 3.199827 7.603755 5.766093 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846327 10.142947 7.364184 5.437898 42 H 10.992448 12.210098 13.901695 11.580882 9.477878 43 H 9.605448 11.090977 13.059171 11.496346 9.191074 44 H 5.524085 6.711336 8.681654 7.993108 5.787335 45 H 4.824046 5.490420 7.199761 6.328507 4.282900 46 H 5.802484 6.807023 8.362269 6.283838 3.965541 47 H 5.430545 6.941657 8.820990 7.491661 5.123265 48 H 6.718711 8.074666 9.859145 7.989109 5.622494 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438153 6.187993 4.650570 4.327994 47 H 4.723720 6.817598 6.074912 4.769186 4.904307 48 H 3.318260 5.105218 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190824421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792397348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1711 1593. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3333 2864. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000015 0.000003812 0.000001212 2 9 0.000002220 0.000003264 0.000001490 3 9 -0.000001402 -0.000001107 -0.000000651 4 8 -0.000000660 -0.000000825 -0.000000408 5 7 0.000003277 -0.000000804 0.000000366 6 7 0.000003313 -0.000002634 -0.000000140 7 7 0.000005227 -0.000002108 0.000000442 8 7 -0.000001073 0.000000763 0.000000007 9 7 -0.000003108 -0.000005879 -0.000002504 10 6 0.000004395 -0.000003147 -0.000000151 11 6 0.000004613 -0.000000456 0.000000748 12 6 0.000002139 0.000000380 0.000000580 13 6 0.000000320 0.000000695 0.000000262 14 6 -0.000000707 0.000002307 0.000000619 15 6 -0.000002651 0.000002565 0.000000268 16 6 -0.000000746 0.000002213 0.000000490 17 6 -0.000000387 0.000002527 0.000000701 18 6 -0.000001044 0.000000942 0.000000216 19 6 -0.000002777 -0.000004699 -0.000002092 20 6 -0.000001421 -0.000000493 -0.000000487 21 6 -0.000000954 -0.000000543 -0.000000316 22 6 -0.000001372 -0.000001911 -0.000000907 23 6 -0.000002342 -0.000003266 -0.000001549 24 6 -0.000002719 -0.000003323 -0.000001545 25 6 -0.000002243 -0.000001955 -0.000001041 26 6 0.000000307 0.000000913 0.000000348 27 6 -0.000000579 -0.000000229 -0.000000188 28 6 -0.000000553 0.000000005 -0.000000101 29 6 0.000000421 0.000001286 0.000000489 30 6 0.000001353 0.000002387 0.000001044 31 6 0.000001315 0.000002147 0.000000952 32 1 0.000004632 -0.000004633 -0.000000528 33 1 0.000004904 0.000000741 0.000001254 34 1 -0.000000898 -0.000000833 -0.000000438 35 1 0.000000026 0.000003457 0.000001112 36 1 -0.000000220 0.000003022 0.000000907 37 1 -0.000000312 0.000000555 0.000000121 38 1 -0.000001088 -0.000001881 -0.000000848 39 1 -0.000003408 -0.000004391 -0.000002089 40 1 -0.000002610 -0.000001925 -0.000001175 41 1 -0.000001317 -0.000001262 -0.000000672 42 1 0.000000423 0.000001411 0.000000543 43 1 0.000002104 0.000003428 0.000001519 44 1 0.000002879 0.000001663 0.000001111 45 1 0.000002124 -0.000000027 0.000000436 46 1 -0.000003373 0.000001405 -0.000000238 47 1 -0.000003338 0.000003694 0.000000500 48 1 -0.000002705 0.000002752 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005879 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= -3.18D-11 DEPred=-2.17D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00203 0.00233 0.00293 0.00349 0.00651 Eigenvalues --- 0.00866 0.01165 0.01432 0.01692 0.01800 Eigenvalues --- 0.01851 0.01889 0.01943 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02236 0.02243 Eigenvalues --- 0.02252 0.02261 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02325 0.02372 0.02523 Eigenvalues --- 0.02674 0.02789 0.02847 0.03866 0.04584 Eigenvalues --- 0.04957 0.05035 0.05421 0.05453 0.05592 Eigenvalues --- 0.05709 0.05946 0.05970 0.06520 0.06880 Eigenvalues --- 0.07678 0.08052 0.08342 0.09619 0.12877 Eigenvalues --- 0.15047 0.15578 0.15899 0.15923 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16009 0.16024 Eigenvalues --- 0.16052 0.16099 0.16203 0.16868 0.17609 Eigenvalues --- 0.19109 0.19368 0.21451 0.22049 0.22283 Eigenvalues --- 0.22885 0.22914 0.23276 0.23888 0.24211 Eigenvalues --- 0.24610 0.24764 0.24978 0.24995 0.25066 Eigenvalues --- 0.25262 0.25640 0.25800 0.26301 0.27357 Eigenvalues --- 0.29592 0.30086 0.30858 0.31563 0.32744 Eigenvalues --- 0.33468 0.34203 0.34680 0.34962 0.35042 Eigenvalues --- 0.35091 0.35224 0.35352 0.35861 0.35952 Eigenvalues --- 0.35958 0.36005 0.36039 0.36075 0.36179 Eigenvalues --- 0.36454 0.36493 0.36617 0.37007 0.38561 Eigenvalues --- 0.39516 0.40703 0.41662 0.42843 0.43038 Eigenvalues --- 0.43434 0.44043 0.46138 0.46270 0.47068 Eigenvalues --- 0.47185 0.47396 0.47705 0.48204 0.48404 Eigenvalues --- 0.48862 0.49569 0.50387 0.51899 0.52857 Eigenvalues --- 0.53600 0.53956 0.54905 0.55924 0.60449 Eigenvalues --- 0.63871 0.67513 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.93609028D-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= 2.03202078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 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0.00000 0.00000 -1.01905 D48 0.08199 0.00000 0.00000 0.00000 0.00000 0.08199 D49 -3.06562 0.00000 0.00000 0.00000 0.00000 -3.06562 D50 2.17136 0.00000 0.00000 0.00000 0.00000 2.17136 D51 -0.97625 0.00000 0.00000 0.00000 0.00000 -0.97625 D52 -2.00896 0.00000 0.00000 0.00000 0.00000 -2.00896 D53 1.12662 0.00000 0.00000 0.00000 0.00000 1.12662 D54 1.01924 0.00000 0.00000 -0.00000 -0.00000 1.01924 D55 3.11389 0.00000 0.00000 -0.00000 -0.00000 3.11389 D56 -1.07328 0.00000 0.00000 -0.00000 -0.00000 -1.07328 D57 -1.10627 -0.00000 0.00000 -0.00000 -0.00000 -1.10627 D58 0.98839 -0.00000 0.00000 -0.00000 -0.00000 0.98838 D59 3.08439 -0.00000 0.00000 -0.00000 -0.00000 3.08439 D60 3.09503 0.00000 0.00000 -0.00000 -0.00000 3.09503 D61 -1.09350 0.00000 0.00000 -0.00000 -0.00000 -1.09350 D62 1.00251 0.00000 0.00000 -0.00000 -0.00000 1.00251 D63 2.29844 0.00000 0.00000 0.00000 0.00000 2.29845 D64 -0.85237 0.00000 0.00000 0.00000 0.00000 -0.85237 D65 -1.84482 0.00000 0.00000 0.00000 0.00000 -1.84481 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.406493D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100701 6.703119 2 9 0 -1.707145 11.025973 3.033191 3 9 0 2.316918 9.183284 -0.078960 4 8 0 1.179270 8.317545 4.484321 5 7 0 1.080564 11.284225 4.983511 6 7 0 2.361954 11.070309 5.345135 7 7 0 2.167743 13.017922 4.215787 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572281 4.011910 12.032580 10 6 0 2.969797 12.137023 4.863596 11 6 0 0.986135 12.441979 4.309053 12 6 0 0.046434 10.312770 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255962 8.316072 4.393501 15 6 0 -1.256755 7.085931 3.485358 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169906 7.374472 8.070361 18 6 0 -0.876118 7.028289 7.795048 19 6 0 2.818153 4.523522 11.316124 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204438 6.282075 10.080703 22 6 0 0.690313 5.670431 10.936743 23 6 0 1.888759 5.153181 10.434659 24 6 0 2.176251 5.255885 9.071123 25 6 0 1.271752 5.867243 8.223108 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219474 9.178811 1.991255 28 6 0 1.313099 9.636224 0.689995 29 6 0 0.414745 10.538065 0.151303 30 6 0 -0.614915 11.000262 0.959061 31 6 0 -0.705587 10.541004 2.257557 32 1 0 4.028912 12.287459 4.991160 33 1 0 0.050750 12.814642 3.926042 34 1 0 1.005184 7.864195 5.326179 35 1 0 -2.084649 8.969938 4.122699 36 1 0 -2.727074 7.230751 8.979684 37 1 0 -1.118449 6.693166 10.485084 38 1 0 0.472215 5.595979 11.992053 39 1 0 3.102177 4.855631 8.684519 40 1 0 1.487677 5.941746 7.167860 41 1 0 1.940035 8.476319 2.378074 42 1 0 0.523899 10.870663 -0.869992 43 1 0 -1.342563 11.711126 0.596726 44 1 0 -0.908179 10.830488 5.204896 45 1 0 0.196280 9.918735 6.241035 46 1 0 -0.403622 6.452332 3.719983 47 1 0 -2.170073 6.510794 3.625974 48 1 0 -1.192573 7.383738 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380443 3.412002 5.618820 3.010004 0.000000 6 N 6.194130 4.680237 5.743144 3.117283 1.348515 7 N 7.487569 4.514548 5.759475 4.810689 2.185650 8 N 2.551247 5.225002 7.395850 2.800232 4.520611 9 N 9.329093 12.572129 13.229076 9.013391 10.429985 10 C 7.358569 5.143792 5.794798 4.235357 2.076258 11 C 6.300190 3.299493 5.625366 4.132672 1.343207 12 C 3.965928 2.906499 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753547 3.991396 5.465748 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238646 9.477069 4.996604 5.948140 18 C 2.538659 6.272748 8.765814 4.104597 5.463180 19 C 8.172584 11.461552 12.321224 7.984616 9.424877 20 C 3.975885 7.546079 9.495908 4.779374 6.238431 21 C 4.689343 8.627290 10.862459 6.113696 7.256314 22 C 6.060637 9.843565 11.676116 6.991426 8.191944 23 C 6.749771 10.109498 11.267708 6.776658 8.243658 24 C 6.283674 9.210391 9.958327 5.604149 7.365458 25 C 4.971440 7.900732 9.000713 4.471137 6.314684 26 C 5.202098 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737241 3.611890 2.346640 4.928514 4.934602 30 C 6.828645 2.344278 3.602019 4.779490 4.376240 31 C 5.526336 1.356437 4.054412 3.668097 3.342683 32 H 8.275939 6.190908 6.186514 4.913000 3.114369 33 H 6.216873 2.662088 5.861939 4.670023 2.126249 34 H 4.149040 4.755141 5.716308 0.971883 3.437980 35 H 2.842794 2.357291 6.088782 3.348068 4.014410 36 H 2.443360 7.127745 10.550511 6.053837 6.848223 37 H 4.411791 8.640052 11.384264 6.627766 7.495384 38 H 6.754910 10.700265 12.727178 8.017038 9.046872 39 H 7.106424 9.650918 9.805294 5.772702 7.688381 40 H 4.913498 7.290524 7.981955 3.597348 5.786121 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894438 43 H 7.263172 2.557091 4.498704 5.743642 5.029679 44 H 3.697291 2.322254 6.405753 3.345378 2.051825 45 H 3.621515 3.890921 6.706738 2.572183 2.056183 46 H 4.225625 4.805107 5.412154 2.562963 5.210230 47 H 3.540014 4.577394 6.403267 3.901180 5.932553 48 H 4.648216 3.725873 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683942 0.000000 9 N 9.798358 12.007632 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852409 0.000000 11 C 2.201777 1.317803 5.759599 11.722077 2.082169 12 C 2.438614 3.586647 3.289187 9.914129 3.466210 13 C 3.203349 4.417492 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694655 6.888339 3.133739 10.287089 6.728804 16 C 4.966559 6.461943 1.301183 8.865992 6.184524 17 C 6.451653 8.094533 2.300774 7.744592 7.705957 18 C 5.729320 7.612614 1.376286 6.844229 7.034460 19 C 8.872500 11.090205 6.465630 1.159209 9.981158 20 C 6.207568 8.282582 2.455602 5.378171 7.503031 21 C 7.206883 9.241002 3.728763 4.819448 8.460165 22 C 7.951047 10.066760 4.867129 3.501042 9.159474 23 C 7.819180 10.030272 5.070980 2.586522 8.998857 24 C 6.908328 9.155521 4.228859 3.502371 8.104508 25 C 6.045095 8.245825 2.849543 4.821491 7.312990 26 C 3.636331 4.166633 4.412749 11.318214 4.269686 27 C 4.016408 4.537237 5.171993 11.535198 4.479396 28 C 4.982672 4.959587 6.514443 12.860445 5.139804 29 C 5.572324 5.073728 7.181166 13.918530 5.593805 30 C 5.301348 4.735018 6.659632 13.747454 5.421049 31 C 4.384416 4.269169 5.337223 12.509208 4.779870 32 H 2.094159 2.144465 6.873711 10.875423 1.077325 33 H 3.224622 2.146377 6.090485 12.474183 3.139906 34 H 3.481430 5.398649 1.973874 8.148982 4.725542 35 H 5.067365 5.871769 3.315077 10.915544 6.010556 36 H 7.338281 8.952391 3.340273 7.704738 8.571349 37 H 7.595503 9.492401 4.074235 5.620216 8.828956 38 H 8.815948 10.882572 5.825163 3.481569 9.991901 39 H 7.093775 9.352311 4.862517 3.484591 8.224090 40 H 5.512607 7.697368 2.492324 5.633413 6.774051 41 H 3.963615 4.904609 4.925248 10.761257 4.543014 42 H 6.484297 5.760042 8.249715 14.926872 6.360826 43 H 6.056523 5.208412 7.413728 14.635996 6.081448 44 H 3.281913 3.901859 3.765100 10.638834 4.106363 45 H 2.611303 4.194431 2.693101 8.934761 3.809270 46 H 5.622743 7.068572 2.925818 9.532194 6.708466 47 H 6.654620 7.842655 3.442573 10.482847 7.720390 48 H 5.887553 6.796171 4.133658 11.228715 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643744 4.773393 3.903999 4.683946 18 C 6.702849 4.263109 4.240454 3.656937 4.326850 19 C 10.731137 8.839318 8.886179 8.882824 9.191937 20 C 7.543387 5.242827 5.252543 4.913263 5.438675 21 C 8.524894 6.305152 6.508570 6.130833 6.726970 22 C 9.479854 7.377952 7.568572 7.321298 7.830571 23 C 9.563700 7.550765 7.589127 7.509243 7.869089 24 C 8.702507 6.692987 6.547924 6.559342 6.807008 25 C 7.656928 5.492824 5.293727 5.201152 5.506797 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009351 3.634206 2.525313 3.555684 3.569903 28 C 4.590942 4.769948 3.793247 4.696684 4.574080 29 C 4.608498 5.105633 4.333819 5.071959 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892529 34 H 4.689458 2.631043 1.919767 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922096 5.584491 5.823322 4.937121 5.689501 37 H 8.696061 6.479474 6.811921 6.305563 7.012101 38 H 10.303413 8.248509 8.534332 8.253696 8.807563 39 H 9.009718 7.140866 6.878942 7.027152 7.141835 40 H 7.118802 4.990480 4.561780 4.567498 4.733063 41 H 4.512766 3.891164 2.721137 3.781801 3.657694 42 H 5.431869 6.152617 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534545 10.544225 7.368997 28 C 6.072513 8.468569 7.878819 11.887789 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132339 7.910469 12.688691 9.048796 31 C 4.498515 6.779369 6.559882 11.431731 7.715895 32 H 7.053434 8.487889 7.718807 10.087112 8.021646 33 H 5.477091 7.190420 7.022120 11.446157 8.014732 34 H 2.480547 4.225110 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850329 7.106885 6.274640 9.812463 6.928052 42 H 7.579574 9.970449 9.581587 13.930227 10.590080 43 H 6.472315 8.680225 8.600138 13.560188 9.809272 44 H 3.046099 4.663356 4.600721 9.539941 5.745624 45 H 2.628578 3.926646 3.452488 7.857421 4.313118 46 H 2.745295 4.784965 4.142600 8.473576 5.016043 47 H 2.699472 4.527529 4.395828 9.379236 5.559909 48 H 3.427650 5.714224 5.375811 10.151169 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005371 7.893695 6.682500 27 C 8.709637 9.623435 9.377885 8.150418 7.057281 28 C 10.086557 11.005054 10.741860 9.496089 8.423463 29 C 10.820805 11.836195 11.701159 10.515109 9.365099 30 C 10.277847 11.387047 11.412436 10.324438 9.092512 31 C 8.921392 10.049840 10.130364 9.091873 7.832095 32 H 8.938084 9.501645 9.225501 8.337954 7.698480 33 H 8.978831 10.029891 10.219509 9.387460 8.259659 34 H 5.154783 6.032427 5.850374 4.711612 3.528608 35 H 6.801295 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266799 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291198 9.093163 8.715184 7.431278 6.435705 42 H 11.895518 12.902290 12.741569 11.536107 10.405670 43 H 10.987072 12.146544 12.256958 11.219072 9.957274 44 H 6.704983 7.876257 8.210061 7.452356 6.204474 45 H 5.303670 6.351521 6.569739 5.802745 4.636792 46 H 6.366115 7.340959 7.213160 6.059861 4.840179 47 H 6.751264 7.895275 8.042104 7.079193 5.778751 48 H 7.782362 8.869581 8.853195 7.735888 6.466298 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736263 6.288625 6.283297 33 H 3.376230 4.281189 4.708276 4.423115 3.540912 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937501 4.875664 4.947523 4.036204 36 H 7.235173 8.258833 9.530386 9.937287 9.110479 37 H 8.322761 9.153658 10.512745 11.131980 10.466601 38 H 10.034770 10.649463 12.031924 12.830857 12.333493 39 H 8.112818 8.187445 9.485109 10.598497 10.547794 40 H 5.856742 6.111282 7.459382 8.456323 8.280015 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613397 4.718594 5.486203 5.324566 47 H 3.996694 4.612988 5.524561 5.913843 5.448511 48 H 2.664250 3.040057 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368467 5.232423 0.000000 35 H 2.801574 7.009694 4.402312 3.495440 0.000000 36 H 7.760875 9.333915 8.027169 5.261093 5.198825 37 H 9.092223 9.379480 9.047681 5.700476 6.826212 38 H 10.981845 10.316904 10.832695 7.061356 8.935765 39 H 9.387672 8.350558 9.762181 4.972654 8.039956 40 H 7.076345 7.173839 7.733747 2.705623 5.586095 41 H 3.358089 5.071136 4.978619 3.152771 4.414234 42 H 3.376666 6.974635 5.196621 6.903841 5.945103 43 H 2.129151 6.963904 3.774044 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531935 2.452932 45 H 4.131426 4.675693 3.710344 2.390067 3.254259 46 H 4.352828 7.437201 6.381841 2.560850 3.053911 47 H 4.501098 8.582600 6.690336 3.847681 2.510264 48 H 3.199828 7.603753 5.766096 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846331 10.142951 7.364184 5.437898 42 H 10.992448 12.210100 13.901697 11.580882 9.477877 43 H 9.605447 11.090978 13.059171 11.496344 9.191072 44 H 5.524084 6.711336 8.681652 7.993100 5.787326 45 H 4.824050 5.490424 7.199762 6.328497 4.282890 46 H 5.802484 6.807024 8.362271 6.283844 3.965547 47 H 5.430543 6.941655 8.820990 7.491667 5.123271 48 H 6.718710 8.074666 9.859146 7.989113 5.622498 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650569 4.327994 47 H 4.723720 6.817599 6.074913 4.769185 4.904308 48 H 3.318260 5.105218 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190984324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792557250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2755 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2370 627. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 -0.000000003 0.000003836 0.000001235 2 9 0.000002153 0.000003275 0.000001531 3 9 -0.000001453 -0.000001085 -0.000000598 4 8 -0.000000646 -0.000000831 -0.000000415 5 7 0.000003283 -0.000000825 0.000000410 6 7 0.000003367 -0.000002584 -0.000000091 7 7 0.000005193 -0.000002074 0.000000460 8 7 -0.000001015 0.000000744 -0.000000012 9 7 -0.000003167 -0.000005839 -0.000002565 10 6 0.000004359 -0.000003237 -0.000000157 11 6 0.000004648 -0.000000428 0.000000648 12 6 0.000002183 0.000000379 0.000000598 13 6 0.000000324 0.000000628 0.000000339 14 6 -0.000000704 0.000002301 0.000000599 15 6 -0.000002669 0.000002547 0.000000264 16 6 -0.000000752 0.000002196 0.000000562 17 6 -0.000000426 0.000002550 0.000000688 18 6 -0.000001064 0.000000981 0.000000132 19 6 -0.000002621 -0.000004804 -0.000001937 20 6 -0.000001441 -0.000000475 -0.000000557 21 6 -0.000001000 -0.000000535 -0.000000208 22 6 -0.000001350 -0.000001933 -0.000000868 23 6 -0.000002397 -0.000003229 -0.000001626 24 6 -0.000002718 -0.000003324 -0.000001550 25 6 -0.000002146 -0.000001992 -0.000001096 26 6 0.000000345 0.000000851 0.000000408 27 6 -0.000000507 -0.000000252 -0.000000272 28 6 -0.000000549 0.000000032 -0.000000156 29 6 0.000000437 0.000001246 0.000000540 30 6 0.000001385 0.000002390 0.000000959 31 6 0.000001271 0.000002222 0.000000878 32 1 0.000004641 -0.000004632 -0.000000518 33 1 0.000004878 0.000000757 0.000001234 34 1 -0.000000913 -0.000000814 -0.000000455 35 1 0.000000015 0.000003473 0.000001096 36 1 -0.000000222 0.000003010 0.000000920 37 1 -0.000000331 0.000000574 0.000000111 38 1 -0.000001096 -0.000001877 -0.000000839 39 1 -0.000003414 -0.000004389 -0.000002092 40 1 -0.000002634 -0.000001916 -0.000001172 41 1 -0.000001323 -0.000001259 -0.000000651 42 1 0.000000420 0.000001405 0.000000561 43 1 0.000002103 0.000003422 0.000001531 44 1 0.000002834 0.000001686 0.000001112 45 1 0.000002112 -0.000000034 0.000000435 46 1 -0.000003361 0.000001402 -0.000000233 47 1 -0.000003332 0.000003706 0.000000501 48 1 -0.000002698 0.000002757 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005839 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000029 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 Trust test= 0.00D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00206 0.00254 0.00287 0.00349 0.00649 Eigenvalues --- 0.00867 0.01166 0.01430 0.01692 0.01799 Eigenvalues --- 0.01854 0.01889 0.01943 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02226 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02370 0.02518 Eigenvalues --- 0.02664 0.02796 0.02843 0.03869 0.04585 Eigenvalues --- 0.04946 0.05032 0.05425 0.05452 0.05591 Eigenvalues --- 0.05709 0.05924 0.05969 0.06523 0.06878 Eigenvalues --- 0.07681 0.08155 0.08333 0.09618 0.12870 Eigenvalues --- 0.15017 0.15579 0.15900 0.15921 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16027 Eigenvalues --- 0.16052 0.16100 0.16202 0.16875 0.17597 Eigenvalues --- 0.19104 0.19384 0.21419 0.22049 0.22285 Eigenvalues --- 0.22877 0.22915 0.23270 0.23885 0.24219 Eigenvalues --- 0.24608 0.24775 0.24984 0.24998 0.25071 Eigenvalues --- 0.25266 0.25633 0.25805 0.26300 0.27357 Eigenvalues --- 0.29591 0.30080 0.30861 0.31583 0.32747 Eigenvalues --- 0.33460 0.34196 0.34688 0.34961 0.35042 Eigenvalues --- 0.35093 0.35224 0.35352 0.35863 0.35949 Eigenvalues --- 0.35952 0.36004 0.36038 0.36075 0.36177 Eigenvalues --- 0.36454 0.36495 0.36615 0.36991 0.38509 Eigenvalues --- 0.39491 0.40684 0.41704 0.42808 0.43041 Eigenvalues --- 0.43423 0.44066 0.46135 0.46241 0.47081 Eigenvalues --- 0.47212 0.47414 0.47700 0.48214 0.48405 Eigenvalues --- 0.48864 0.49552 0.50416 0.51934 0.52927 Eigenvalues --- 0.53548 0.53967 0.54882 0.55923 0.60433 Eigenvalues --- 0.63840 0.67465 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.43901222D-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= 2.05910807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14950 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92934 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13345 -0.00000 0.00000 0.00000 0.00000 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 0.00000 0.00000 0.00000 0.00000 1.22899 D6 -0.86698 0.00000 0.00000 0.00000 0.00000 -0.86698 D7 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 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0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.164119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901554 8.100713 6.703125 2 9 0 -1.707151 11.025968 3.033182 3 9 0 2.316925 9.183282 -0.078954 4 8 0 1.179271 8.317554 4.484327 5 7 0 1.080557 11.284232 4.983512 6 7 0 2.361944 11.070321 5.345152 7 7 0 2.167743 13.017923 4.215783 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572280 4.011891 12.032569 10 6 0 2.969791 12.137031 4.863610 11 6 0 0.986135 12.441979 4.309041 12 6 0 0.046427 10.312778 5.238646 13 6 0 0.063905 9.133638 4.236212 14 6 0 -1.255961 8.316073 4.393503 15 6 0 -1.256750 7.085930 3.485363 16 6 0 -1.425135 7.892696 5.822012 17 6 0 -2.169901 7.374482 8.070366 18 6 0 -0.876116 7.028294 7.795051 19 6 0 2.818152 4.523507 11.316116 20 6 0 0.069870 6.386679 8.713197 21 6 0 -0.204431 6.282080 10.080705 22 6 0 0.690319 5.670432 10.936741 23 6 0 1.888759 5.153172 10.434654 24 6 0 2.176246 5.255871 9.071116 25 6 0 1.271748 5.867234 8.223104 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219477 9.178813 1.991258 28 6 0 1.313103 9.636222 0.689997 29 6 0 0.414747 10.538058 0.151300 30 6 0 -0.614916 11.000254 0.959055 31 6 0 -0.705590 10.541000 2.257552 32 1 0 4.028904 12.287471 4.991185 33 1 0 0.050753 12.814637 3.926016 34 1 0 1.005183 7.864203 5.326184 35 1 0 -2.084650 8.969936 4.122699 36 1 0 -2.727069 7.230764 8.979690 37 1 0 -1.118437 6.693179 10.485089 38 1 0 0.472225 5.595983 11.992053 39 1 0 3.102167 4.855610 8.684509 40 1 0 1.487669 5.941734 7.167854 41 1 0 1.940039 8.476325 2.378082 42 1 0 0.523902 10.870652 -0.869996 43 1 0 -1.342566 11.711113 0.596715 44 1 0 -0.908187 10.830495 5.204888 45 1 0 0.196268 9.918745 6.241035 46 1 0 -0.403615 6.452334 3.719990 47 1 0 -2.170066 6.510791 3.625978 48 1 0 -1.192568 7.383735 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842746 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650077 4.215775 4.781974 0.000000 5 N 5.380434 3.412009 5.618821 3.010001 0.000000 6 N 6.194116 4.680247 5.743159 3.117285 1.348515 7 N 7.487562 4.514557 5.759470 4.810681 2.185650 8 N 2.551247 5.225005 7.395848 2.800231 4.520614 9 N 9.329093 12.572137 13.229066 9.013389 10.429996 10 C 7.358558 5.143803 5.794809 4.235354 2.076258 11 C 6.300186 3.299499 5.625354 4.132663 1.343207 12 C 3.965920 2.906501 5.891333 2.415212 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789684 2.436926 3.823270 15 C 3.753553 3.991394 5.465747 2.906720 5.033209 16 C 1.731890 4.204106 7.105634 2.958519 4.299313 17 C 1.712331 6.238647 9.477067 4.996601 5.948134 18 C 2.538659 6.272752 8.765811 4.104595 5.463179 19 C 8.172584 11.461560 12.321215 7.984614 9.424887 20 C 3.975885 7.546084 9.495903 4.779372 6.238434 21 C 4.689344 8.627295 10.862453 6.113692 7.256314 22 C 6.060638 9.843571 11.676109 6.991422 8.191946 23 C 6.749771 10.109505 11.267700 6.776657 8.243666 24 C 6.283674 9.210398 9.958320 5.604150 7.365471 25 C 4.971440 7.900738 9.000708 4.471138 6.314695 26 C 5.202097 2.364524 3.614915 2.348164 2.873065 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934607 30 C 6.828644 2.344278 3.602019 4.779490 4.376246 31 C 5.526334 1.356437 4.054412 3.668097 3.342689 32 H 8.275925 6.190920 6.186531 4.912998 3.114369 33 H 6.216874 2.662089 5.861916 4.670012 2.126249 34 H 4.149036 4.755142 5.716306 0.971883 3.437979 35 H 2.842794 2.357291 6.088782 3.348068 4.014412 36 H 2.443360 7.127746 10.550509 6.053833 6.848216 37 H 4.411792 8.640056 11.384258 6.627760 7.495378 38 H 6.754912 10.700271 12.727170 8.017033 9.046872 39 H 7.106424 9.650926 9.805287 5.772705 7.688398 40 H 4.913496 7.290530 7.981951 3.597354 5.786137 41 H 6.502930 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967963 5.894443 43 H 7.263172 2.557091 4.498704 5.743642 5.029686 44 H 3.697287 2.322254 6.405751 3.345379 2.051826 45 H 3.621501 3.890921 6.706740 2.572184 2.056182 46 H 4.225630 4.805105 5.412152 2.562964 5.210229 47 H 3.540023 4.577393 6.403267 3.901181 5.932553 48 H 4.648221 3.725870 4.679935 3.267336 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683944 0.000000 9 N 9.798362 12.007642 7.607373 0.000000 10 C 1.318799 1.356072 6.144575 10.852413 0.000000 11 C 2.201777 1.317803 5.759603 11.722090 2.082169 12 C 2.438614 3.586647 3.289193 9.914142 3.466210 13 C 3.203353 4.417490 2.956325 9.966151 4.225893 14 C 4.645510 5.818997 2.463978 10.009657 5.716442 15 C 5.694659 6.888338 3.133734 10.287078 6.728806 16 C 4.966555 6.461942 1.301183 8.865992 6.184521 17 C 6.451639 8.094528 2.300774 7.744593 7.705945 18 C 5.729312 7.612613 1.376286 6.844229 7.034454 19 C 8.872503 11.090214 6.465629 1.159209 9.981161 20 C 6.207563 8.282584 2.455602 5.378171 7.503027 21 C 7.206871 9.241000 3.728763 4.819448 8.460155 22 C 7.951038 10.066762 4.867129 3.501042 9.159467 23 C 7.819181 10.030279 5.070979 2.586522 8.998858 24 C 6.908337 9.155532 4.228859 3.502371 8.104516 25 C 6.045102 8.245834 2.849543 4.821491 7.312996 26 C 3.636343 4.166632 4.412749 11.318214 4.269694 27 C 4.016421 4.537233 5.171992 11.535193 4.479404 28 C 4.982688 4.959584 6.514441 12.860440 5.139816 29 C 5.572341 5.073731 7.181165 13.918527 5.593820 30 C 5.301364 4.735025 6.659633 13.747456 5.421064 31 C 4.384429 4.269174 5.337225 12.509212 4.779882 32 H 2.094159 2.144465 6.873708 10.875422 1.077325 33 H 3.224622 2.146377 6.090491 12.474201 3.139906 34 H 3.481430 5.398644 1.973873 8.148981 4.725539 35 H 5.067368 5.871772 3.315077 10.915545 6.010559 36 H 7.338264 8.952385 3.340273 7.704739 8.571335 37 H 7.595484 9.492395 4.074235 5.620216 8.828939 38 H 8.815935 10.882571 5.825162 3.481569 9.991890 39 H 7.093792 9.352327 4.862516 3.484591 8.224105 40 H 5.512623 7.697381 2.492324 5.633413 6.774064 41 H 3.963626 4.904600 4.925245 10.761249 4.543018 42 H 6.484314 5.760046 8.249714 14.926868 6.360843 43 H 6.056539 5.208423 7.413730 14.636000 6.081465 44 H 3.281912 3.901860 3.765110 10.638851 4.106363 45 H 2.611300 4.194432 2.693107 8.934777 3.809268 46 H 5.622746 7.068567 2.925812 9.532181 6.708466 47 H 6.654622 7.842654 3.442568 10.482834 7.720392 48 H 5.887560 6.796170 4.133654 11.228705 6.766923 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643741 4.773391 3.903999 4.683948 18 C 6.702852 4.263112 4.240453 3.656937 4.326848 19 C 10.731149 8.839330 8.886181 8.882822 9.191928 20 C 7.543394 5.242834 5.252544 4.913263 5.438670 21 C 8.524899 6.305155 6.508570 6.130833 6.726967 22 C 9.479861 7.377958 7.568572 7.321298 7.830566 23 C 9.563711 7.550776 7.589129 7.509242 7.869080 24 C 8.702520 6.693001 6.547927 6.559340 6.806997 25 C 7.656940 5.492837 5.293731 5.201151 5.506788 26 C 3.283843 2.527462 1.516873 2.516005 3.004834 27 C 4.009341 3.634206 2.525313 3.555685 3.569902 28 C 4.590933 4.769948 3.793248 4.696684 4.574079 29 C 4.608493 5.105634 4.333819 5.071958 5.082032 30 C 3.983007 4.384621 3.832077 4.405814 4.702777 31 C 3.268679 3.082942 2.547133 3.132969 3.707938 32 H 3.122121 4.452053 5.122290 6.637698 7.567144 33 H 1.077275 2.825299 3.694069 4.707773 5.892522 34 H 4.689453 2.631045 1.919768 2.487339 3.018389 35 H 4.638915 2.755005 2.157771 1.089769 2.154320 36 H 7.922096 5.584487 5.823319 4.937122 5.689504 37 H 8.696062 6.479473 6.811919 6.305563 7.012100 38 H 10.303419 8.248513 8.534331 8.253696 8.807558 39 H 9.009734 7.140883 6.878947 7.027149 7.141821 40 H 7.118816 4.990496 4.561785 4.567496 4.733050 41 H 4.512754 3.891164 2.721137 3.781801 3.657694 42 H 5.431864 6.152618 5.413148 6.115407 6.038542 43 H 4.442789 5.043031 4.676267 5.094055 5.453803 44 H 2.643460 1.086488 2.182342 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844452 4.210681 46 H 6.176911 4.172754 2.770280 2.157229 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708751 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265299 6.738287 27 C 4.829363 7.190205 6.534542 10.544221 7.368994 28 C 6.072513 8.468567 7.878817 11.887784 8.745107 29 C 6.522276 8.910680 8.509505 12.907528 9.521500 30 C 5.827669 8.132340 7.910469 12.688692 9.048797 31 C 4.498515 6.779369 6.559883 11.431734 7.715897 32 H 7.053430 8.487874 7.718797 10.087110 8.021638 33 H 5.477094 7.190426 7.022128 11.446174 8.014743 34 H 2.480545 4.225106 3.214550 7.094109 3.811791 35 H 2.117327 4.258735 4.326280 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720411 2.721641 4.571085 2.155369 38 H 6.851589 5.052081 4.635124 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850327 7.106882 6.274637 9.812456 6.928047 42 H 7.579574 9.970449 9.581586 13.930224 10.590078 43 H 6.472315 8.680225 8.600140 13.560192 9.809274 44 H 3.046103 4.663358 4.600728 9.539958 5.745635 45 H 2.628575 3.926638 3.452489 7.857437 4.313126 46 H 2.745294 4.784966 4.142596 8.473564 5.016036 47 H 2.699472 4.527532 4.395826 9.379224 5.559903 48 H 3.427650 5.714226 5.375809 10.151159 6.475840 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005371 7.893696 6.682501 27 C 8.709633 9.623431 9.377881 8.150415 7.057279 28 C 10.086553 11.005050 10.741855 9.496085 8.423460 29 C 10.820804 11.836193 11.701156 10.515107 9.365098 30 C 10.277848 11.387048 11.412437 10.324439 9.092513 31 C 8.921394 10.049842 10.130366 9.091876 7.832098 32 H 8.938068 9.501632 9.225497 8.337960 7.698484 33 H 8.978842 10.029904 10.219524 9.387476 8.259673 34 H 5.154779 6.032423 5.850373 4.711613 3.528610 35 H 6.801296 8.063397 8.378332 7.512413 6.140480 36 H 2.911346 4.235944 5.266799 5.286876 4.292106 37 H 1.080711 2.126406 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291191 9.093156 8.715177 7.431273 6.435701 42 H 11.895516 12.902288 12.741566 11.536104 10.405668 43 H 10.987074 12.146547 12.256961 11.219075 9.957277 44 H 6.704993 7.876269 8.210076 7.452373 6.204490 45 H 5.303674 6.351528 6.569753 5.802763 4.636809 46 H 6.366109 7.340951 7.213148 6.059847 4.840167 47 H 6.751261 7.895269 8.042093 7.079179 5.778738 48 H 7.782359 8.869576 8.853187 7.735877 6.466289 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153520 5.153270 5.736280 6.288646 6.283317 33 H 3.376216 4.281170 4.708255 4.423096 3.540898 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708245 3.937502 4.875665 4.947524 4.036205 36 H 7.235172 8.258831 9.530384 9.937286 9.110479 37 H 8.322758 9.153654 10.512740 11.131978 10.466602 38 H 10.034769 10.649458 12.031919 12.830855 12.333494 39 H 8.112820 8.187443 9.485105 10.598495 10.547796 40 H 5.856744 6.111281 7.459380 8.456322 8.280017 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193140 5.171524 5.232057 4.259334 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359963 3.613395 4.718593 5.486201 5.324564 47 H 3.996694 4.612988 5.524561 5.913842 5.448509 48 H 2.664249 3.040057 3.796816 4.215797 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739193 0.000000 33 H 2.919803 4.151888 0.000000 34 H 4.416841 5.368464 5.232418 0.000000 35 H 2.801575 7.009697 4.402313 3.495439 0.000000 36 H 7.760875 9.333897 8.027176 5.261089 5.198826 37 H 9.092223 9.379457 9.047690 5.700470 6.826214 38 H 10.981846 10.316886 10.832708 7.061351 8.935766 39 H 9.387676 8.350572 9.762198 4.972658 8.039955 40 H 7.076348 7.173852 7.733760 2.705630 5.586094 41 H 3.358089 5.071144 4.978599 3.152769 4.414234 42 H 3.376666 6.974658 5.196602 6.903840 5.945104 43 H 2.129151 6.963924 3.774036 6.532880 4.527394 44 H 2.968441 5.152021 2.547921 3.531938 2.452933 45 H 4.131426 4.675691 3.710347 2.390071 3.254256 46 H 4.352827 7.437202 6.381833 2.560848 3.053911 47 H 4.501096 8.582602 6.690332 3.847679 2.510264 48 H 3.199825 7.603760 5.766086 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267800 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180131 8.846324 10.142943 7.364180 5.437896 42 H 10.992448 12.210099 13.901695 11.580879 9.477875 43 H 9.605449 11.090980 13.059174 11.496347 9.191074 44 H 5.524085 6.711341 8.681662 7.993119 5.787344 45 H 4.824041 5.490421 7.199767 6.328520 4.282912 46 H 5.802485 6.807021 8.362264 6.283827 3.965531 47 H 5.430548 6.941656 8.820986 7.491649 5.123255 48 H 6.718712 8.074665 9.859141 7.989100 5.622486 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652456 6.241531 4.711627 0.000000 45 H 4.477022 7.181938 6.118737 1.767684 0.000000 46 H 3.374903 6.438151 6.187991 4.650570 4.327994 47 H 4.723720 6.817597 6.074911 4.769187 4.904306 48 H 3.318261 5.105216 4.706133 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189662337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791235271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3004 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3562 3313. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000042 0.000003818 0.000001190 2 9 0.000002323 0.000003243 0.000001431 3 9 -0.000001340 -0.000001131 -0.000000720 4 8 -0.000000702 -0.000000798 -0.000000392 5 7 0.000003387 -0.000000826 0.000000383 6 7 0.000003098 -0.000002582 -0.000000250 7 7 0.000005346 -0.000002021 0.000000420 8 7 -0.000001190 0.000000812 0.000000034 9 7 -0.000003052 -0.000005904 -0.000002446 10 6 0.000004426 -0.000003185 -0.000000131 11 6 0.000004536 -0.000000627 0.000000901 12 6 0.000002208 0.000000420 0.000000564 13 6 0.000000263 0.000000715 0.000000150 14 6 -0.000000705 0.000002337 0.000000627 15 6 -0.000002634 0.000002605 0.000000304 16 6 -0.000000597 0.000002116 0.000000538 17 6 -0.000000393 0.000002497 0.000000732 18 6 -0.000000858 0.000000880 0.000000169 19 6 -0.000002794 -0.000004701 -0.000002113 20 6 -0.000001352 -0.000000562 -0.000000282 21 6 -0.000000997 -0.000000480 -0.000000659 22 6 -0.000001613 -0.000001793 -0.000000923 23 6 -0.000002188 -0.000003364 -0.000001400 24 6 -0.000002705 -0.000003280 -0.000001753 25 6 -0.000002532 -0.000001794 -0.000001065 26 6 0.000000311 0.000000944 0.000000274 27 6 -0.000000657 -0.000000210 -0.000000079 28 6 -0.000000506 -0.000000079 0.000000014 29 6 0.000000396 0.000001352 0.000000398 30 6 0.000001276 0.000002406 0.000001146 31 6 0.000001293 0.000002096 0.000001071 32 1 0.000004648 -0.000004611 -0.000000541 33 1 0.000004875 0.000000757 0.000001251 34 1 -0.000000893 -0.000000854 -0.000000420 35 1 0.000000046 0.000003449 0.000001114 36 1 -0.000000213 0.000003033 0.000000903 37 1 -0.000000236 0.000000506 0.000000113 38 1 -0.000001085 -0.000001906 -0.000000764 39 1 -0.000003335 -0.000004413 -0.000002094 40 1 -0.000002594 -0.000001937 -0.000001095 41 1 -0.000001326 -0.000001247 -0.000000703 42 1 0.000000433 0.000001424 0.000000495 43 1 0.000002109 0.000003432 0.000001509 44 1 0.000002875 0.000001647 0.000001097 45 1 0.000002126 -0.000000011 0.000000412 46 1 -0.000003390 0.000001405 -0.000000246 47 1 -0.000003343 0.000003676 0.000000493 48 1 -0.000002707 0.000002744 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005904 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000048 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= 4.82D-11 DEPred=-2.16D-12 R=-2.23D+01 Trust test=-2.23D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00175 0.00218 0.00294 0.00348 0.00653 Eigenvalues --- 0.00866 0.01169 0.01432 0.01693 0.01800 Eigenvalues --- 0.01854 0.01896 0.01942 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02244 Eigenvalues --- 0.02253 0.02262 0.02272 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02326 0.02375 0.02535 Eigenvalues --- 0.02704 0.02785 0.02848 0.03873 0.04586 Eigenvalues --- 0.04992 0.05043 0.05429 0.05462 0.05596 Eigenvalues --- 0.05709 0.05959 0.06041 0.06520 0.06938 Eigenvalues --- 0.07686 0.08130 0.08332 0.09631 0.12883 Eigenvalues --- 0.15127 0.15573 0.15904 0.15924 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16010 0.16026 Eigenvalues --- 0.16052 0.16095 0.16203 0.16863 0.17599 Eigenvalues --- 0.19115 0.19389 0.21506 0.22050 0.22260 Eigenvalues --- 0.22867 0.22933 0.23294 0.23884 0.24212 Eigenvalues --- 0.24609 0.24753 0.24996 0.25011 0.25066 Eigenvalues --- 0.25278 0.25671 0.25804 0.26342 0.27370 Eigenvalues --- 0.29589 0.30105 0.30857 0.31602 0.32711 Eigenvalues --- 0.33480 0.34200 0.34682 0.34962 0.35043 Eigenvalues --- 0.35091 0.35222 0.35353 0.35863 0.35952 Eigenvalues --- 0.35983 0.36007 0.36043 0.36073 0.36187 Eigenvalues --- 0.36452 0.36495 0.36611 0.37054 0.38515 Eigenvalues --- 0.39493 0.40760 0.41666 0.42933 0.43183 Eigenvalues --- 0.43390 0.44017 0.46148 0.46283 0.47076 Eigenvalues --- 0.47207 0.47400 0.47743 0.48216 0.48443 Eigenvalues --- 0.48863 0.49596 0.50457 0.51975 0.52892 Eigenvalues --- 0.53601 0.53958 0.54956 0.55909 0.60453 Eigenvalues --- 0.63918 0.67497 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.27475240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75369751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.927912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100666 6.703105 2 9 0 -1.707130 11.025990 3.033210 3 9 0 2.316896 9.183279 -0.078976 4 8 0 1.179264 8.317522 4.484306 5 7 0 1.080585 11.284206 4.983507 6 7 0 2.361982 11.070273 5.345099 7 7 0 2.167762 13.017908 4.215791 8 7 0 -0.478477 7.325598 6.511440 9 7 0 3.572291 4.011963 12.032605 10 6 0 2.969823 12.136990 4.863566 11 6 0 0.986151 12.441974 4.309074 12 6 0 0.046453 10.312756 5.238651 13 6 0 0.063908 9.133624 4.236207 14 6 0 -1.255967 8.316074 4.393500 15 6 0 -1.256778 7.085939 3.485350 16 6 0 -1.425139 7.892686 5.822007 17 6 0 -2.169920 7.374439 8.070349 18 6 0 -0.876124 7.028278 7.795044 19 6 0 2.818160 4.523563 11.316144 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204467 6.282035 10.080696 22 6 0 0.690287 5.670405 10.936741 23 6 0 1.888763 5.153208 10.434673 24 6 0 2.176279 5.255953 9.071145 25 6 0 1.271777 5.867297 8.223124 26 6 0 0.189270 9.631601 2.808899 27 6 0 1.219463 9.178804 1.991245 28 6 0 1.313086 9.636225 0.689988 29 6 0 0.414738 10.538079 0.151307 30 6 0 -0.614912 11.000281 0.959074 31 6 0 -0.705582 10.541016 2.257568 32 1 0 4.028942 12.287416 4.991109 33 1 0 0.050760 12.814651 3.926091 34 1 0 1.005182 7.864178 5.326168 35 1 0 -2.084650 8.969950 4.122708 36 1 0 -2.727094 7.230709 8.979667 37 1 0 -1.118502 6.693083 10.485068 38 1 0 0.472169 5.595920 11.992046 39 1 0 3.102228 4.855740 8.684552 40 1 0 1.487723 5.941831 7.167882 41 1 0 1.940019 8.476301 2.378055 42 1 0 0.523890 10.870682 -0.869987 43 1 0 -1.342554 11.711155 0.596747 44 1 0 -0.908158 10.830480 5.204910 45 1 0 0.196306 9.918715 6.241035 46 1 0 -0.403649 6.452331 3.719964 47 1 0 -2.170100 6.510809 3.625968 48 1 0 -1.192603 7.383753 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380476 3.411992 5.618816 3.010009 0.000000 6 N 6.194171 4.680221 5.743116 3.117279 1.348515 7 N 7.487600 4.514534 5.759483 4.810702 2.185650 8 N 2.551247 5.224995 7.395855 2.800231 4.520601 9 N 9.329093 12.572111 13.229094 9.013392 10.429952 10 C 7.358607 5.143774 5.794777 4.235360 2.076258 11 C 6.300217 3.299485 5.625386 4.132687 1.343207 12 C 3.965958 2.906497 5.891331 2.415214 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065548 5.789684 2.436924 3.823270 15 C 3.753527 3.991397 5.465748 2.906718 5.033208 16 C 1.731890 4.204105 7.105636 2.958521 4.299319 17 C 1.712331 6.238651 9.477073 4.996613 5.948163 18 C 2.538659 6.272746 8.765820 4.104602 5.463183 19 C 8.172585 11.461536 12.321241 7.984618 9.424847 20 C 3.975885 7.546070 9.495918 4.779378 6.238422 21 C 4.689341 8.627292 10.862478 6.113714 7.256335 22 C 6.060636 9.843562 11.676137 6.991442 8.191953 23 C 6.749772 10.109484 11.267723 6.776661 8.243633 24 C 6.283676 9.210367 9.958332 5.604136 7.365403 25 C 4.971443 7.900709 9.000715 4.471121 6.314631 26 C 5.202106 2.364524 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661371 28 C 7.501924 4.067412 1.343168 4.019171 4.604803 29 C 7.737245 3.611890 2.346640 4.928514 4.934594 30 C 6.828651 2.344278 3.602020 4.779490 4.376230 31 C 5.526345 1.356436 4.054412 3.668096 3.342674 32 H 8.275980 6.190887 6.186479 4.913000 3.114369 33 H 6.216891 2.662090 5.861979 4.670043 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437978 35 H 2.842792 2.357292 6.088782 3.348067 4.014408 36 H 2.443359 7.127751 10.550515 6.053847 6.848251 37 H 4.411788 8.640067 11.384290 6.627796 7.495436 38 H 6.754908 10.700268 12.727204 8.017060 9.046898 39 H 7.106427 9.650885 9.805292 5.772676 7.688299 40 H 4.913502 7.290492 7.981947 3.597310 5.786037 41 H 6.502935 4.497981 2.584348 2.245050 3.925727 42 H 8.761193 4.498501 2.586098 5.967964 5.894430 43 H 7.263179 2.557091 4.498704 5.743642 5.029667 44 H 3.697320 2.322254 6.405755 3.345379 2.051825 45 H 3.621555 3.890921 6.706736 2.572183 2.056183 46 H 4.225608 4.805107 5.412152 2.562961 5.210231 47 H 3.539982 4.577397 6.403268 3.901179 5.932553 48 H 4.648197 3.725873 4.679938 3.267336 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683934 0.000000 9 N 9.798333 12.007595 7.607376 0.000000 10 C 1.318799 1.356072 6.144571 10.852381 0.000000 11 C 2.201777 1.317803 5.759588 11.722036 2.082169 12 C 2.438614 3.586648 3.289172 9.914098 3.466210 13 C 3.203341 4.417497 2.956320 9.966142 4.225888 14 C 4.645504 5.818998 2.463981 10.009664 5.716438 15 C 5.694647 6.888343 3.133754 10.287119 6.728800 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451690 8.094556 2.300774 7.744592 7.705991 18 C 5.729335 7.612618 1.376286 6.844230 7.034473 19 C 8.872479 11.090173 6.465632 1.159209 9.981134 20 C 6.207571 8.282574 2.455603 5.378172 7.503033 21 C 7.206924 9.241026 3.728766 4.819448 8.460205 22 C 7.951076 10.066773 4.867131 3.501042 9.159502 23 C 7.819165 10.030246 5.070982 2.586523 8.998841 24 C 6.908272 9.155462 4.228859 3.502372 8.104450 25 C 6.045042 8.245771 2.849542 4.821492 7.312937 26 C 3.636312 4.166635 4.412748 11.318211 4.269672 27 C 4.016385 4.537245 5.171996 11.535206 4.479381 28 C 4.982644 4.959591 6.514446 12.860455 5.139782 29 C 5.572295 5.073724 7.181167 13.918534 5.593779 30 C 5.301322 4.735008 6.659631 13.747449 5.421023 31 C 4.384394 4.269161 5.337220 12.509200 4.779849 32 H 2.094159 2.144465 6.873709 10.875400 1.077325 33 H 3.224622 2.146377 6.090470 12.474136 3.139906 34 H 3.481424 5.398654 1.973875 8.148983 4.725541 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338326 8.952418 3.340273 7.704739 8.571391 37 H 7.595580 9.492458 4.074239 5.620215 8.829032 38 H 8.815998 10.882604 5.825165 3.481569 9.991951 39 H 7.093682 9.352221 4.862516 3.484592 8.223994 40 H 5.512512 7.697283 2.492322 5.633413 6.773957 41 H 3.963596 4.904623 4.925252 10.761272 4.543006 42 H 6.484267 5.760037 8.249717 14.926877 6.360798 43 H 6.056498 5.208397 7.413726 14.635987 6.081420 44 H 3.281915 3.901856 3.765082 10.638798 4.106363 45 H 2.611310 4.194431 2.693085 8.934724 3.809273 46 H 5.622737 7.068578 2.925839 9.532235 6.708464 47 H 6.654615 7.842657 3.442589 10.482883 7.720387 48 H 5.887541 6.796174 4.133671 11.228748 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435261 1.547756 0.000000 14 C 4.696517 2.529291 1.560513 0.000000 15 C 5.864841 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504387 1.499503 2.477732 17 C 7.056052 4.643762 4.773402 3.903998 4.683938 18 C 6.702847 4.263108 4.240456 3.656939 4.326857 19 C 10.731100 8.839290 8.886173 8.882829 9.191966 20 C 7.543373 5.242814 5.252541 4.913266 5.438690 21 C 8.524906 6.305162 6.508582 6.130837 6.726976 22 C 9.479855 7.377953 7.568580 7.321303 7.830584 23 C 9.563669 7.550740 7.589122 7.509248 7.869115 24 C 8.702449 6.692939 6.547906 6.559346 6.807043 25 C 7.656875 5.492777 5.293708 5.201155 5.506830 26 C 3.283861 2.527461 1.516873 2.516005 3.004835 27 C 4.009370 3.634205 2.525313 3.555684 3.569903 28 C 4.590959 4.769946 3.793247 4.696684 4.574080 29 C 4.608510 5.105631 4.333819 5.071959 5.082035 30 C 3.983012 4.384617 3.832076 4.405815 4.702779 31 C 3.268682 3.082939 2.547132 3.132970 3.707940 32 H 3.122121 4.452054 5.122282 6.637692 7.567133 33 H 1.077275 2.825299 3.694091 4.707781 5.892542 34 H 4.689462 2.631037 1.919766 2.487342 3.018398 35 H 4.638912 2.755005 2.157771 1.089770 2.154319 36 H 7.922115 5.584512 5.823331 4.937120 5.689491 37 H 8.696103 6.479509 6.811945 6.305568 7.012097 38 H 10.303430 8.248522 8.534346 8.253701 8.807570 39 H 9.009635 7.140800 6.878913 7.027154 7.141878 40 H 7.118723 4.990409 4.561744 4.567500 4.733109 41 H 4.512788 3.891165 2.721138 3.781801 3.657693 42 H 5.431880 6.152616 5.413148 6.115408 6.038544 43 H 4.442785 5.043027 4.676267 5.094056 5.453806 44 H 2.643452 1.086488 2.182342 2.664881 4.135215 45 H 3.274624 1.087427 2.157135 2.844457 4.210685 46 H 6.176926 4.172754 2.770279 2.157229 1.088271 47 H 6.753316 4.687073 3.498906 2.164192 1.088442 48 H 5.815904 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709946 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738287 27 C 4.829365 7.190212 6.534550 10.544233 7.369003 28 C 6.072514 8.468573 7.878823 11.887799 8.745116 29 C 6.522277 8.910685 8.509509 12.907534 9.521504 30 C 5.827670 8.132343 7.910470 12.688686 9.048795 31 C 4.498516 6.779374 6.559882 11.431723 7.715892 32 H 7.053442 8.487929 7.718825 10.087094 8.021654 33 H 5.477090 7.190424 7.022110 11.446114 8.014710 34 H 2.480550 4.225120 3.214559 7.094111 3.811797 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571085 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875086 4.619354 2.667642 3.397032 40 H 3.755261 4.030529 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274648 9.812477 6.928062 42 H 7.579575 9.970453 9.581590 13.930233 10.590083 43 H 6.472315 8.680228 8.600138 13.560180 9.809268 44 H 3.046097 4.663368 4.600713 9.539907 5.745605 45 H 2.628585 3.926672 3.452488 7.857386 4.313103 46 H 2.745296 4.784960 4.142611 8.473615 5.016066 47 H 2.699470 4.527513 4.395833 9.379270 5.559925 48 H 3.427649 5.714216 5.375817 10.151199 6.475860 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893682 6.682487 27 C 8.709654 9.623451 9.377892 8.150414 7.057275 28 C 10.086573 11.005070 10.741868 9.496087 8.423459 29 C 10.820818 11.836206 11.701162 10.515103 9.365092 30 C 10.277855 11.387053 11.412433 10.324425 9.092499 31 C 8.921399 10.049844 10.130357 9.091856 7.832079 32 H 8.938134 9.501684 9.225490 8.337897 7.698429 33 H 8.978829 10.029879 10.219471 9.387403 8.259607 34 H 5.154800 6.032440 5.850376 4.711599 3.528592 35 H 6.801294 8.063395 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291218 9.093184 8.715197 7.431279 6.435703 42 H 11.895530 12.902303 12.741574 11.536103 10.405665 43 H 10.987077 12.146546 12.256951 11.219057 9.957260 44 H 6.704984 7.876248 8.210030 7.452306 6.204427 45 H 5.303683 6.351521 6.569708 5.802686 4.636734 46 H 6.366128 7.340979 7.213195 6.059908 4.840224 47 H 6.751264 7.895284 8.042133 7.079239 5.778795 48 H 7.782370 8.869595 8.853222 7.735923 6.466330 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153491 5.153234 5.736230 6.288588 6.283264 33 H 3.376257 4.281224 4.708314 4.423150 3.540939 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875664 4.947524 4.036205 36 H 7.235180 8.258839 9.530390 9.937291 9.110483 37 H 8.322783 9.153683 10.512768 11.132000 10.466619 38 H 10.034786 10.649485 12.031946 12.830874 12.333504 39 H 8.112796 8.187432 9.485100 10.598483 10.547773 40 H 5.856715 6.111263 7.459367 8.456307 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433400 5.669314 6.125040 5.452244 46 H 3.359962 3.613394 4.718592 5.486202 5.324565 47 H 3.996695 4.612988 5.524563 5.913845 5.448513 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739153 0.000000 33 H 2.919836 4.151888 0.000000 34 H 4.416840 5.368466 5.232430 0.000000 35 H 2.801575 7.009687 4.402313 3.495441 0.000000 36 H 7.760880 9.333965 8.027173 5.261104 5.198822 37 H 9.092241 9.379569 9.047704 5.700504 6.826213 38 H 10.981855 10.316970 10.832695 7.061376 8.935764 39 H 9.387646 8.350457 9.762104 4.972630 8.039953 40 H 7.076318 7.173743 7.733675 2.705582 5.586094 41 H 3.358089 5.071119 4.978654 3.152774 4.414234 42 H 3.376667 6.974594 5.196655 6.903843 5.945104 43 H 2.129151 6.963868 3.774063 6.532880 4.527395 44 H 2.968443 5.152022 2.547909 3.531928 2.452930 45 H 4.131424 4.675699 3.710336 2.390059 3.254262 46 H 4.352828 7.437196 6.381857 2.560860 3.053911 47 H 4.501100 8.582594 6.690345 3.847688 2.510264 48 H 3.199828 7.603741 5.766114 3.659109 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267783 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942019 2.467085 0.000000 41 H 8.180141 8.846359 10.142977 7.364176 5.437881 42 H 10.992451 12.210121 13.901715 11.580871 9.477863 43 H 9.605451 11.090993 13.059178 11.496321 9.191049 44 H 5.524099 6.711360 8.681654 7.993035 5.787261 45 H 4.824080 5.490468 7.199777 6.328418 4.282804 46 H 5.802477 6.807026 8.362286 6.283901 3.965607 47 H 5.430524 6.941637 8.820990 7.491727 5.123335 48 H 6.718699 8.074664 9.859155 7.989157 5.622541 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711629 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650568 4.327997 47 H 4.723720 6.817602 6.074917 4.769184 4.904312 48 H 3.318261 5.105220 4.706136 4.427606 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191403122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792976084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000017 -0.000019 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000018 0.000003981 0.000001291 2 9 0.000002174 0.000003218 0.000001497 3 9 -0.000001533 -0.000001063 -0.000000549 4 8 -0.000000533 -0.000000897 -0.000000364 5 7 0.000003050 -0.000000876 0.000000728 6 7 0.000003293 -0.000002673 -0.000000289 7 7 0.000005156 -0.000002033 0.000000581 8 7 -0.000000994 0.000000763 -0.000000033 9 7 -0.000003062 -0.000005938 -0.000002483 10 6 0.000004408 -0.000003025 -0.000000150 11 6 0.000004691 -0.000000781 0.000000328 12 6 0.000002310 0.000000666 0.000000675 13 6 0.000000150 0.000000705 0.000000440 14 6 -0.000000605 0.000002402 0.000000532 15 6 -0.000002730 0.000002482 0.000000211 16 6 -0.000000872 0.000002167 0.000000579 17 6 -0.000000422 0.000002514 0.000000725 18 6 -0.000001011 0.000001012 0.000000105 19 6 -0.000002903 -0.000004579 -0.000002182 20 6 -0.000001480 -0.000000493 -0.000000498 21 6 -0.000000973 -0.000000511 -0.000000197 22 6 -0.000001467 -0.000001877 -0.000000835 23 6 -0.000002195 -0.000003371 -0.000001431 24 6 -0.000002772 -0.000003286 -0.000001688 25 6 -0.000002099 -0.000002043 -0.000001111 26 6 0.000000385 0.000000832 0.000000341 27 6 -0.000000607 -0.000000275 -0.000000120 28 6 -0.000000408 0.000000030 -0.000000427 29 6 0.000000400 0.000001247 0.000000600 30 6 0.000001307 0.000002405 0.000001112 31 6 0.000001296 0.000002224 0.000000770 32 1 0.000004649 -0.000004675 -0.000000495 33 1 0.000004947 0.000000863 0.000001243 34 1 -0.000000912 -0.000000797 -0.000000513 35 1 0.000000023 0.000003418 0.000001099 36 1 -0.000000223 0.000002937 0.000000911 37 1 -0.000000294 0.000000575 0.000000122 38 1 -0.000001086 -0.000001879 -0.000000845 39 1 -0.000003395 -0.000004407 -0.000002087 40 1 -0.000002620 -0.000001940 -0.000001156 41 1 -0.000001315 -0.000001262 -0.000000611 42 1 0.000000451 0.000001397 0.000000539 43 1 0.000002111 0.000003421 0.000001520 44 1 0.000002942 0.000001626 0.000001177 45 1 0.000002090 -0.000000076 0.000000386 46 1 -0.000003347 0.000001407 -0.000000243 47 1 -0.000003294 0.000003750 0.000000508 48 1 -0.000002663 0.000002717 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005938 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000056 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= -1.41D-11 DEPred=-1.93D-11 R= 7.31D-01 Trust test= 7.31D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00238 0.00296 0.00349 0.00651 Eigenvalues --- 0.00864 0.01167 0.01429 0.01691 0.01799 Eigenvalues --- 0.01852 0.01889 0.01944 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02236 0.02243 Eigenvalues --- 0.02252 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02374 0.02518 Eigenvalues --- 0.02673 0.02790 0.02845 0.03875 0.04584 Eigenvalues --- 0.04953 0.05032 0.05426 0.05447 0.05593 Eigenvalues --- 0.05709 0.05953 0.05976 0.06524 0.06872 Eigenvalues --- 0.07672 0.08055 0.08324 0.09626 0.12876 Eigenvalues --- 0.15005 0.15573 0.15902 0.15919 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16013 0.16022 Eigenvalues --- 0.16049 0.16102 0.16197 0.16873 0.17607 Eigenvalues --- 0.19096 0.19401 0.21468 0.22050 0.22279 Eigenvalues --- 0.22869 0.22891 0.23236 0.23887 0.24221 Eigenvalues --- 0.24606 0.24767 0.24992 0.25008 0.25063 Eigenvalues --- 0.25237 0.25664 0.25801 0.26306 0.27411 Eigenvalues --- 0.29598 0.30068 0.30855 0.31527 0.32669 Eigenvalues --- 0.33509 0.34246 0.34653 0.34960 0.35043 Eigenvalues --- 0.35090 0.35220 0.35353 0.35860 0.35952 Eigenvalues --- 0.35974 0.36005 0.36041 0.36071 0.36175 Eigenvalues --- 0.36451 0.36494 0.36620 0.37028 0.38535 Eigenvalues --- 0.39484 0.40765 0.41611 0.42892 0.43086 Eigenvalues --- 0.43452 0.44033 0.46142 0.46270 0.47051 Eigenvalues --- 0.47208 0.47418 0.47711 0.48213 0.48431 Eigenvalues --- 0.48862 0.49562 0.50427 0.51983 0.52820 Eigenvalues --- 0.53547 0.53961 0.54921 0.55917 0.60456 Eigenvalues --- 0.63792 0.67497 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.44997961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04632976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 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-0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000046 0.000004 NO Predicted change in Energy=-2.599740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901555 8.100710 6.703122 2 9 0 -1.707150 11.025969 3.033185 3 9 0 2.316923 9.183285 -0.078957 4 8 0 1.179271 8.317552 4.484325 5 7 0 1.080559 11.284230 4.983512 6 7 0 2.361946 11.070319 5.345149 7 7 0 2.167742 13.017922 4.215784 8 7 0 -0.478475 7.325594 6.511439 9 7 0 3.572279 4.011896 12.032573 10 6 0 2.969792 12.137030 4.863608 11 6 0 0.986135 12.441978 4.309044 12 6 0 0.046428 10.312776 5.238647 13 6 0 0.063906 9.133637 4.236212 14 6 0 -1.255961 8.316072 4.393501 15 6 0 -1.256749 7.085930 3.485361 16 6 0 -1.425135 7.892694 5.822011 17 6 0 -2.169902 7.374479 8.070364 18 6 0 -0.876116 7.028292 7.795049 19 6 0 2.818151 4.523511 11.316119 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204431 6.282084 10.080704 22 6 0 0.690319 5.670437 10.936743 23 6 0 1.888758 5.153175 10.434656 24 6 0 2.176245 5.255870 9.071117 25 6 0 1.271747 5.867231 8.223104 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219476 9.178814 1.991257 28 6 0 1.313102 9.636224 0.689996 29 6 0 0.414745 10.538061 0.151301 30 6 0 -0.614917 11.000256 0.959057 31 6 0 -0.705589 10.541001 2.257554 32 1 0 4.028905 12.287469 4.991181 33 1 0 0.050752 12.814637 3.926021 34 1 0 1.005185 7.864201 5.326182 35 1 0 -2.084650 8.969935 4.122698 36 1 0 -2.727070 7.230760 8.979688 37 1 0 -1.118436 6.693185 10.485088 38 1 0 0.472226 5.595990 11.992055 39 1 0 3.102166 4.855607 8.684511 40 1 0 1.487668 5.941729 7.167854 41 1 0 1.940039 8.476325 2.378080 42 1 0 0.523900 10.870657 -0.869995 43 1 0 -1.342567 11.711117 0.596719 44 1 0 -0.908185 10.830492 5.204891 45 1 0 0.196272 9.918742 6.241035 46 1 0 -0.403615 6.452333 3.719989 47 1 0 -2.170066 6.510790 3.625975 48 1 0 -1.192566 7.383735 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380435 3.412007 5.618821 3.010001 0.000000 6 N 6.194119 4.680245 5.743157 3.117284 1.348515 7 N 7.487563 4.514555 5.759470 4.810682 2.185650 8 N 2.551247 5.225004 7.395849 2.800232 4.520613 9 N 9.329092 12.572135 13.229071 9.013391 10.429994 10 C 7.358560 5.143801 5.794807 4.235354 2.076258 11 C 6.300187 3.299497 5.625356 4.132664 1.343207 12 C 3.965921 2.906500 5.891333 2.415212 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789684 2.436926 3.823270 15 C 3.753552 3.991395 5.465747 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299313 17 C 1.712331 6.238645 9.477067 4.996602 5.948134 18 C 2.538659 6.272750 8.765812 4.104595 5.463178 19 C 8.172584 11.461557 12.321220 7.984616 9.424885 20 C 3.975885 7.546081 9.495905 4.779373 6.238433 21 C 4.689343 8.627290 10.862454 6.113692 7.256310 22 C 6.060637 9.843567 11.676111 6.991423 8.191942 23 C 6.749771 10.109502 11.267704 6.776658 8.243664 24 C 6.283674 9.210397 9.958325 5.604152 7.365471 25 C 4.971440 7.900738 9.000712 4.471140 6.314696 26 C 5.202096 2.364524 3.614915 2.348164 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604810 29 C 7.737240 3.611890 2.346640 4.928514 4.934606 30 C 6.828643 2.344278 3.602020 4.779490 4.376245 31 C 5.526334 1.356437 4.054412 3.668097 3.342688 32 H 8.275927 6.190918 6.186529 4.912998 3.114369 33 H 6.216874 2.662088 5.861919 4.670013 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127745 10.550510 6.053834 6.848217 37 H 4.411791 8.640050 11.384258 6.627759 7.495373 38 H 6.754911 10.700266 12.727172 8.017033 9.046867 39 H 7.106424 9.650926 9.805293 5.772708 7.688399 40 H 4.913497 7.290531 7.981956 3.597357 5.786139 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894442 43 H 7.263170 2.557091 4.498704 5.743642 5.029684 44 H 3.697287 2.322254 6.405752 3.345379 2.051826 45 H 3.621504 3.890921 6.706740 2.572183 2.056182 46 H 4.225629 4.805106 5.412154 2.562963 5.210229 47 H 3.540022 4.577393 6.403266 3.901181 5.932553 48 H 4.648221 3.725872 4.679934 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683943 0.000000 9 N 9.798361 12.007640 7.607373 0.000000 10 C 1.318799 1.356072 6.144575 10.852412 0.000000 11 C 2.201777 1.317803 5.759602 11.722087 2.082169 12 C 2.438614 3.586647 3.289191 9.914138 3.466210 13 C 3.203352 4.417490 2.956325 9.966151 4.225892 14 C 4.645510 5.818997 2.463978 10.009657 5.716442 15 C 5.694657 6.888338 3.133735 10.287081 6.728805 16 C 4.966556 6.461942 1.301183 8.865992 6.184521 17 C 6.451641 8.094529 2.300774 7.744592 7.705947 18 C 5.729313 7.612613 1.376286 6.844229 7.034454 19 C 8.872502 11.090212 6.465630 1.159209 9.981160 20 C 6.207563 8.282583 2.455602 5.378171 7.503027 21 C 7.206869 9.240996 3.728763 4.819448 8.460152 22 C 7.951036 10.066757 4.867128 3.501042 9.159464 23 C 7.819180 10.030277 5.070980 2.586522 8.998858 24 C 6.908338 9.155533 4.228859 3.502371 8.104518 25 C 6.045103 8.245835 2.849543 4.821491 7.312998 26 C 3.636340 4.166632 4.412749 11.318215 4.269692 27 C 4.016419 4.537233 5.171992 11.535196 4.479402 28 C 4.982685 4.959584 6.514442 12.860443 5.139814 29 C 5.572338 5.073730 7.181165 13.918530 5.593818 30 C 5.301361 4.735023 6.659632 13.747456 5.421062 31 C 4.384427 4.269173 5.337224 12.509211 4.779880 32 H 2.094159 2.144465 6.873708 10.875422 1.077325 33 H 3.224622 2.146377 6.090489 12.474197 3.139906 34 H 3.481429 5.398644 1.973874 8.148982 4.725539 35 H 5.067368 5.871772 3.315077 10.915545 6.010559 36 H 7.338267 8.952386 3.340273 7.704738 8.571338 37 H 7.595481 9.492389 4.074234 5.620216 8.828935 38 H 8.815932 10.882565 5.825162 3.481569 9.991886 39 H 7.093794 9.352329 4.862517 3.484591 8.224108 40 H 5.512627 7.697385 2.492325 5.633413 6.774068 41 H 3.963624 4.904601 4.925246 10.761253 4.543017 42 H 6.484311 5.760045 8.249714 14.926871 6.360840 43 H 6.056536 5.208420 7.413729 14.635999 6.081462 44 H 3.281912 3.901860 3.765107 10.638846 4.106363 45 H 2.611300 4.194432 2.693106 8.934773 3.809268 46 H 5.622745 7.068568 2.925813 9.532183 6.708466 47 H 6.654622 7.842654 3.442569 10.482837 7.720391 48 H 5.887558 6.796169 4.133654 11.228707 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891817 2.504385 1.499503 2.477732 17 C 7.056036 4.643741 4.773391 3.903999 4.683948 18 C 6.702851 4.263111 4.240453 3.656937 4.326848 19 C 10.731146 8.839327 8.886181 8.882822 9.191930 20 C 7.543391 5.242831 5.252543 4.913263 5.438671 21 C 8.524893 6.305151 6.508568 6.130832 6.726968 22 C 9.479856 7.377954 7.568571 7.321297 7.830567 23 C 9.563708 7.550773 7.589129 7.509242 7.869082 24 C 8.702520 6.692999 6.547928 6.559341 6.806999 25 C 7.656940 5.492836 5.293732 5.201152 5.506789 26 C 3.283843 2.527462 1.516873 2.516005 3.004835 27 C 4.009342 3.634206 2.525313 3.555684 3.569902 28 C 4.590933 4.769948 3.793247 4.696683 4.574079 29 C 4.608493 5.105634 4.333819 5.071958 5.082033 30 C 3.983006 4.384620 3.832076 4.405814 4.702777 31 C 3.268678 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637697 7.567143 33 H 1.077275 2.825299 3.694069 4.707773 5.892523 34 H 4.689453 2.631044 1.919768 2.487340 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922096 5.584487 5.823320 4.937121 5.689503 37 H 8.696055 6.479467 6.811916 6.305561 7.012101 38 H 10.303412 8.248508 8.534329 8.253695 8.807560 39 H 9.009736 7.140883 6.878949 7.027151 7.141824 40 H 7.118819 4.990497 4.561788 4.567498 4.733052 41 H 4.512755 3.891164 2.721137 3.781801 3.657694 42 H 5.431864 6.152618 5.413148 6.115407 6.038542 43 H 4.442788 5.043031 4.676267 5.094054 5.453804 44 H 2.643460 1.086488 2.182342 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176912 4.172754 2.770280 2.157229 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964398 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265300 6.738287 27 C 4.829363 7.190205 6.534543 10.544224 7.368995 28 C 6.072513 8.468568 7.878817 11.887787 8.745108 29 C 6.522275 8.910680 8.509505 12.907530 9.521500 30 C 5.827668 8.132339 7.910469 12.688692 9.048796 31 C 4.498514 6.779369 6.559882 11.431733 7.715896 32 H 7.053430 8.487877 7.718798 10.087110 8.021639 33 H 5.477093 7.190425 7.022126 11.446170 8.014740 34 H 2.480546 4.225108 3.214551 7.094110 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720410 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875082 4.619354 2.667641 3.397032 40 H 3.755260 4.030522 2.676091 4.581443 2.143879 41 H 4.850328 7.106883 6.274638 9.812459 6.928049 42 H 7.579574 9.970448 9.581586 13.930226 10.590078 43 H 6.472314 8.680224 8.600139 13.560191 9.809273 44 H 3.046101 4.663356 4.600725 9.539953 5.745631 45 H 2.628576 3.926639 3.452488 7.857432 4.313123 46 H 2.745294 4.784965 4.142596 8.473566 5.016037 47 H 2.699472 4.527532 4.395827 9.379227 5.559904 48 H 3.427650 5.714225 5.375809 10.151161 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015823 9.055590 9.005372 7.893698 6.682503 27 C 8.709633 9.623431 9.377883 8.150418 7.057282 28 C 10.086553 11.005051 10.741857 9.496089 8.423463 29 C 10.820802 11.836192 11.701158 10.515110 9.365100 30 C 10.277845 11.387046 11.412437 10.324441 9.092515 31 C 8.921391 10.049839 10.130366 9.091877 7.832099 32 H 8.938066 9.501630 9.225497 8.337962 7.698487 33 H 8.978836 10.029898 10.219520 9.387475 8.259673 34 H 5.154779 6.032423 5.850374 4.711615 3.528612 35 H 6.801295 8.063395 8.378332 7.512413 6.140480 36 H 2.911345 4.235943 5.266798 5.286874 4.292105 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137042 1.079687 41 H 8.291192 9.093158 8.715181 7.431277 6.435705 42 H 11.895515 12.902288 12.741568 11.536108 10.405671 43 H 10.987071 12.146544 12.256960 11.219076 9.957278 44 H 6.704986 7.876262 8.210071 7.452370 6.204488 45 H 5.303669 6.351523 6.569749 5.802760 4.636807 46 H 6.366110 7.340953 7.213150 6.059849 4.840168 47 H 6.751263 7.895271 8.042096 7.079181 5.778740 48 H 7.782359 8.869577 8.853188 7.735879 6.466290 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153519 5.153268 5.736278 6.288642 6.283314 33 H 3.376217 4.281172 4.708258 4.423098 3.540899 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235172 8.258832 9.530384 9.937286 9.110478 37 H 8.322755 9.153652 10.512739 11.131975 10.466597 38 H 10.034767 10.649458 12.031919 12.830854 12.333491 39 H 8.112823 8.187447 9.485111 10.598499 10.547799 40 H 5.856747 6.111285 7.459384 8.456326 8.280020 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125043 5.452247 46 H 3.359964 3.613397 4.718594 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913841 5.448509 48 H 2.664249 3.040056 3.796815 4.215798 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739191 0.000000 33 H 2.919804 4.151888 0.000000 34 H 4.416841 5.368464 5.232418 0.000000 35 H 2.801574 7.009697 4.402313 3.495440 0.000000 36 H 7.760874 9.333900 8.027174 5.261091 5.198825 37 H 9.092219 9.379454 9.047681 5.700470 6.826212 38 H 10.981843 10.316883 10.832700 7.061351 8.935765 39 H 9.387678 8.350575 9.762198 4.972660 8.039956 40 H 7.076350 7.173856 7.733762 2.705633 5.586096 41 H 3.358089 5.071142 4.978602 3.152770 4.414234 42 H 3.376666 6.974655 5.196604 6.903841 5.945103 43 H 2.129151 6.963921 3.774036 6.532880 4.527394 44 H 2.968442 5.152021 2.547921 3.531937 2.452934 45 H 4.131426 4.675691 3.710347 2.390070 3.254257 46 H 4.352828 7.437202 6.381834 2.560848 3.053911 47 H 4.501096 8.582601 6.690332 3.847680 2.510263 48 H 3.199827 7.603758 5.766088 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267800 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765328 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846324 10.142944 7.364185 5.437900 42 H 10.992447 12.210096 13.901694 11.580884 9.477879 43 H 9.605447 11.090975 13.059170 11.496350 9.191077 44 H 5.524084 6.711333 8.681655 7.993118 5.787344 45 H 4.824043 5.490415 7.199761 6.328518 4.282912 46 H 5.802484 6.807022 8.362266 6.283830 3.965532 47 H 5.430547 6.941658 8.820989 7.491652 5.123256 48 H 6.718712 8.074666 9.859143 7.989102 5.622488 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374904 6.438153 6.187993 4.650570 4.327994 47 H 4.723720 6.817597 6.074911 4.769187 4.904307 48 H 3.318259 5.105217 4.706134 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190622450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792195369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 0.000019 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3333 2864. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000016 0.000003765 0.000001201 2 9 0.000002262 0.000003265 0.000001475 3 9 -0.000001382 -0.000001111 -0.000000672 4 8 -0.000000651 -0.000000781 -0.000000429 5 7 0.000003553 -0.000000788 0.000000332 6 7 0.000003193 -0.000002573 -0.000000177 7 7 0.000005287 -0.000002021 0.000000389 8 7 -0.000001140 0.000000802 0.000000015 9 7 -0.000003128 -0.000005842 -0.000002517 10 6 0.000004367 -0.000003306 -0.000000114 11 6 0.000004495 -0.000000480 0.000000892 12 6 0.000002199 0.000000367 0.000000562 13 6 0.000000271 0.000000553 0.000000192 14 6 -0.000000715 0.000002346 0.000000631 15 6 -0.000002654 0.000002606 0.000000298 16 6 -0.000000608 0.000002148 0.000000565 17 6 -0.000000462 0.000002547 0.000000726 18 6 -0.000000925 0.000000917 0.000000103 19 6 -0.000002650 -0.000004802 -0.000001977 20 6 -0.000001384 -0.000000538 -0.000000382 21 6 -0.000001028 -0.000000510 -0.000000470 22 6 -0.000001516 -0.000001859 -0.000000904 23 6 -0.000002277 -0.000003301 -0.000001549 24 6 -0.000002676 -0.000003302 -0.000001636 25 6 -0.000002376 -0.000001846 -0.000001081 26 6 0.000000379 0.000000874 0.000000342 27 6 -0.000000555 -0.000000232 -0.000000214 28 6 -0.000000531 -0.000000063 0.000000032 29 6 0.000000431 0.000001309 0.000000432 30 6 0.000001324 0.000002422 0.000001010 31 6 0.000001189 0.000002204 0.000001042 32 1 0.000004649 -0.000004609 -0.000000539 33 1 0.000004861 0.000000760 0.000001247 34 1 -0.000000931 -0.000000848 -0.000000410 35 1 0.000000036 0.000003470 0.000001100 36 1 -0.000000223 0.000003045 0.000000910 37 1 -0.000000280 0.000000513 0.000000115 38 1 -0.000001094 -0.000001904 -0.000000785 39 1 -0.000003376 -0.000004387 -0.000002088 40 1 -0.000002601 -0.000001919 -0.000001139 41 1 -0.000001340 -0.000001246 -0.000000698 42 1 0.000000421 0.000001421 0.000000520 43 1 0.000002113 0.000003427 0.000001519 44 1 0.000002786 0.000001693 0.000001086 45 1 0.000002118 -0.000000022 0.000000447 46 1 -0.000003363 0.000001393 -0.000000233 47 1 -0.000003342 0.000003686 0.000000497 48 1 -0.000002712 0.000002761 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 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= 8.64D-12 DEPred=-2.60D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00146 0.00222 0.00313 0.00349 0.00655 Eigenvalues --- 0.00869 0.01170 0.01433 0.01693 0.01799 Eigenvalues --- 0.01855 0.01896 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02244 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02377 0.02540 Eigenvalues --- 0.02716 0.02788 0.02846 0.03876 0.04587 Eigenvalues --- 0.04985 0.05062 0.05440 0.05466 0.05597 Eigenvalues --- 0.05709 0.05956 0.06085 0.06521 0.06942 Eigenvalues --- 0.07693 0.08114 0.08334 0.09640 0.12888 Eigenvalues --- 0.15160 0.15579 0.15906 0.15925 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16024 Eigenvalues --- 0.16051 0.16099 0.16202 0.16864 0.17615 Eigenvalues --- 0.19122 0.19398 0.21618 0.22052 0.22259 Eigenvalues --- 0.22855 0.22936 0.23301 0.23889 0.24232 Eigenvalues --- 0.24609 0.24754 0.24997 0.25018 0.25081 Eigenvalues --- 0.25307 0.25695 0.25795 0.26402 0.27397 Eigenvalues --- 0.29589 0.30103 0.30858 0.31671 0.32676 Eigenvalues --- 0.33460 0.34183 0.34690 0.34962 0.35045 Eigenvalues --- 0.35102 0.35224 0.35356 0.35863 0.35951 Eigenvalues --- 0.35986 0.36010 0.36046 0.36075 0.36185 Eigenvalues --- 0.36454 0.36496 0.36610 0.37020 0.38488 Eigenvalues --- 0.39480 0.40772 0.41675 0.42932 0.43171 Eigenvalues --- 0.43417 0.44035 0.46154 0.46278 0.47071 Eigenvalues --- 0.47239 0.47413 0.47786 0.48223 0.48517 Eigenvalues --- 0.48872 0.49638 0.50471 0.52051 0.52904 Eigenvalues --- 0.53570 0.53986 0.54969 0.55909 0.60458 Eigenvalues --- 0.63929 0.67495 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.40701488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49988 0.50012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 -0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 -0.00000 0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 0.00000 2.09249 A62 2.10033 0.00000 -0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 -0.00000 0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 -0.00000 0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10370 -0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 -0.00000 0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 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0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.321397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100691 6.703115 2 9 0 -1.707140 11.025979 3.033196 3 9 0 2.316909 9.183279 -0.078966 4 8 0 1.179268 8.317539 4.484316 5 7 0 1.080572 11.284219 4.983509 6 7 0 2.361964 11.070298 5.345127 7 7 0 2.167754 13.017914 4.215785 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572286 4.011927 12.032587 10 6 0 2.969808 12.137010 4.863588 11 6 0 0.986145 12.441975 4.309055 12 6 0 0.046440 10.312768 5.238648 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256764 7.085935 3.485357 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169911 7.374460 8.070358 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523535 11.316130 20 6 0 0.069867 6.386680 8.713198 21 6 0 -0.204451 6.282053 10.080700 22 6 0 0.690300 5.670414 10.936741 23 6 0 1.888761 5.153190 10.434663 24 6 0 2.176265 5.255916 9.071131 25 6 0 1.271764 5.867269 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313093 9.636222 0.689992 29 6 0 0.414741 10.538067 0.151303 30 6 0 -0.614915 11.000267 0.959064 31 6 0 -0.705586 10.541008 2.257560 32 1 0 4.028925 12.287443 4.991148 33 1 0 0.050759 12.814643 3.926050 34 1 0 1.005182 7.864191 5.326176 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727082 7.230735 8.979678 37 1 0 -1.118474 6.693123 10.485077 38 1 0 0.472193 5.595944 11.992048 39 1 0 3.102202 4.855682 8.684532 40 1 0 1.487700 5.941790 7.167870 41 1 0 1.940028 8.476313 2.378069 42 1 0 0.523894 10.870666 -0.869992 43 1 0 -1.342561 11.711134 0.596731 44 1 0 -0.908171 10.830488 5.204900 45 1 0 0.196288 9.918731 6.241035 46 1 0 -0.403632 6.452333 3.719978 47 1 0 -2.170083 6.510800 3.625974 48 1 0 -1.192585 7.383744 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380456 3.412001 5.618820 3.010004 0.000000 6 N 6.194144 4.680234 5.743140 3.117282 1.348515 7 N 7.487582 4.514546 5.759476 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520607 9 N 9.329093 12.572124 13.229081 9.013391 10.429974 10 C 7.358583 5.143790 5.794795 4.235356 2.076258 11 C 6.300203 3.299492 5.625368 4.132673 1.343207 12 C 3.965939 2.906499 5.891332 2.415213 1.441611 13 C 3.993320 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789684 2.436925 3.823270 15 C 3.753540 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238649 9.477070 4.996607 5.948150 18 C 2.538659 6.272749 8.765815 4.104599 5.463182 19 C 8.172584 11.461548 12.321229 7.984616 9.424868 20 C 3.975885 7.546077 9.495911 4.779375 6.238429 21 C 4.689342 8.627295 10.862466 6.113705 7.256328 22 C 6.060636 9.843568 11.676124 6.991433 8.191953 23 C 6.749771 10.109494 11.267712 6.776659 8.243650 24 C 6.283675 9.210381 9.958325 5.604142 7.365435 25 C 4.971442 7.900722 9.000711 4.471128 6.314661 26 C 5.202102 2.364524 3.614915 2.348164 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356437 4.054412 3.668097 3.342682 32 H 8.275953 6.190905 6.186508 4.912999 3.114369 33 H 6.216885 2.662089 5.861944 4.670026 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550512 6.053841 6.848235 37 H 4.411790 8.640064 11.384276 6.627780 7.495413 38 H 6.754909 10.700272 12.727189 8.017049 9.046890 39 H 7.106426 9.650903 9.805288 5.772689 7.688344 40 H 4.913500 7.290509 7.981947 3.597329 5.786081 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263175 2.557091 4.498704 5.743642 5.029677 44 H 3.697304 2.322254 6.405754 3.345379 2.051825 45 H 3.621529 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412151 2.562962 5.210230 47 H 3.540002 4.577395 6.403266 3.901180 5.932553 48 H 4.648209 3.725872 4.679935 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683939 0.000000 9 N 9.798347 12.007619 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852397 0.000000 11 C 2.201777 1.317803 5.759595 11.722064 2.082169 12 C 2.438614 3.586647 3.289183 9.914120 3.466210 13 C 3.203348 4.417492 2.956322 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888340 3.133744 10.287098 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184526 17 C 6.451665 8.094544 2.300774 7.744592 7.705970 18 C 5.729324 7.612617 1.376286 6.844229 7.034464 19 C 8.872491 11.090194 6.465631 1.159209 9.981147 20 C 6.207567 8.282580 2.455603 5.378172 7.503031 21 C 7.206901 9.241018 3.728765 4.819448 8.460183 22 C 7.951060 10.066771 4.867130 3.501042 9.159488 23 C 7.819173 10.030263 5.070981 2.586522 8.998850 24 C 6.908301 9.155494 4.228859 3.502371 8.104480 25 C 6.045068 8.245800 2.849542 4.821491 7.312963 26 C 3.636328 4.166633 4.412748 11.318213 4.269684 27 C 4.016405 4.537238 5.171994 11.535200 4.479393 28 C 4.982668 4.959587 6.514443 12.860448 5.139800 29 C 5.572320 5.073727 7.181166 13.918531 5.593801 30 C 5.301345 4.735016 6.659632 13.747453 5.421045 31 C 4.384413 4.269168 5.337222 12.509206 4.779867 32 H 2.094159 2.144465 6.873708 10.875410 1.077325 33 H 3.224622 2.146377 6.090481 12.474170 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010555 36 H 7.338296 8.952404 3.340273 7.704739 8.571365 37 H 7.595538 9.492434 4.074237 5.620215 8.828992 38 H 8.815971 10.882594 5.825164 3.481569 9.991926 39 H 7.093731 9.352268 4.862516 3.484591 8.224043 40 H 5.512561 7.697325 2.492323 5.633413 6.774003 41 H 3.963612 4.904611 4.925248 10.761261 4.543012 42 H 6.484293 5.760041 8.249715 14.926873 6.360822 43 H 6.056520 5.208410 7.413728 14.635994 6.081444 44 H 3.281913 3.901858 3.765096 10.638825 4.106363 45 H 2.611304 4.194431 2.693096 8.934751 3.809270 46 H 5.622741 7.068571 2.925825 9.532207 6.708464 47 H 6.654619 7.842655 3.442578 10.482858 7.720389 48 H 5.887551 6.796171 4.133662 11.228726 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731126 8.839310 8.886177 8.882825 9.191946 20 C 7.543384 5.242825 5.252543 4.913264 5.438679 21 C 8.524907 6.305162 6.508577 6.130835 6.726970 22 C 9.479862 7.377958 7.568577 7.321300 7.830573 23 C 9.563691 7.550759 7.589126 7.509245 7.869097 24 C 8.702482 6.692968 6.547916 6.559343 6.807020 25 C 7.656905 5.492806 5.293718 5.201153 5.506809 26 C 3.283850 2.527462 1.516873 2.516005 3.004834 27 C 4.009354 3.634206 2.525313 3.555684 3.569902 28 C 4.590944 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892531 34 H 4.689457 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922108 5.584501 5.823326 4.937121 5.689496 37 H 8.696089 6.479496 6.811934 6.305566 7.012097 38 H 10.303430 8.248521 8.534340 8.253699 8.807563 39 H 9.009680 7.140838 6.878928 7.027152 7.141850 40 H 7.118764 4.990448 4.561762 4.567498 4.733080 41 H 4.512769 3.891164 2.721137 3.781801 3.657693 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544227 7.368998 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487902 7.718811 10.087102 8.021646 33 H 5.477092 7.190428 7.022121 11.446145 8.014729 34 H 2.480548 4.225114 3.214555 7.094111 3.811794 35 H 2.117327 4.258733 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812467 6.928054 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663364 4.600721 9.539932 5.745620 45 H 2.628580 3.926656 3.452490 7.857412 4.313115 46 H 2.745295 4.784962 4.142603 8.473588 5.016050 47 H 2.699471 4.527522 4.395828 9.379246 5.559913 48 H 3.427649 5.714220 5.375812 10.151179 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150413 7.057276 28 C 10.086564 11.005061 10.741862 9.496086 8.423458 29 C 10.820812 11.836201 11.701160 10.515104 9.365094 30 C 10.277853 11.387052 11.412435 10.324431 9.092505 31 C 8.921398 10.049844 10.130362 9.091865 7.832087 32 H 8.938105 9.501661 9.225493 8.337924 7.698452 33 H 8.978841 10.029896 10.219499 9.387438 8.259638 34 H 5.154791 6.032433 5.850375 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093171 8.715187 7.431275 6.435701 42 H 11.895524 12.902296 12.741571 11.536103 10.405665 43 H 10.987077 12.146548 12.256956 11.219065 9.957267 44 H 6.704991 7.876261 8.210053 7.452338 6.204457 45 H 5.303682 6.351528 6.569731 5.802723 4.636769 46 H 6.366117 7.340964 7.213171 6.059878 4.840195 47 H 6.751260 7.895274 8.042112 7.079210 5.778767 48 H 7.782363 8.869584 8.853204 7.735900 6.466309 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153507 5.153254 5.736258 6.288619 6.283292 33 H 3.376234 4.281194 4.708282 4.423120 3.540916 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937289 9.110481 37 H 8.322773 9.153671 10.512756 11.131991 10.466613 38 H 10.034779 10.649473 12.031934 12.830866 12.333501 39 H 8.112806 8.187436 9.485101 10.598487 10.547783 40 H 5.856727 6.111270 7.459371 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524561 5.913843 5.448510 48 H 2.664250 3.040056 3.796816 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739175 0.000000 33 H 2.919817 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801575 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333932 8.027178 5.261097 5.198824 37 H 9.092235 9.379519 9.047704 5.700489 6.826215 38 H 10.981853 10.316933 10.832708 7.061365 8.935766 39 H 9.387659 8.350507 9.762147 4.972642 8.039954 40 H 7.076331 7.173789 7.733713 2.705603 5.586093 41 H 3.358089 5.071132 4.978624 3.152771 4.414234 42 H 3.376667 6.974629 5.196626 6.903841 5.945103 43 H 2.129151 6.963899 3.774047 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254259 46 H 4.352827 7.437199 6.381843 2.560853 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603750 5.766099 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846343 10.142962 7.364176 5.437886 42 H 10.992449 12.210112 13.901707 11.580873 9.477867 43 H 9.605450 11.090989 13.059178 11.496332 9.191059 44 H 5.524094 6.711355 8.681662 7.993074 5.787299 45 H 4.824062 5.490450 7.199776 6.328465 4.282853 46 H 5.802480 6.807021 8.362273 6.283865 3.965570 47 H 5.430534 6.941644 8.820985 7.491689 5.123297 48 H 6.718705 8.074664 9.859147 7.989129 5.622514 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438151 6.187992 4.650569 4.327995 47 H 4.723719 6.817599 6.074914 4.769186 4.904309 48 H 3.318260 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190499868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792072806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000000 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2352. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3140 1778. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000021 0.000003852 0.000001211 2 9 0.000002226 0.000003256 0.000001490 3 9 -0.000001418 -0.000001101 -0.000000637 4 8 -0.000000659 -0.000000852 -0.000000387 5 7 0.000003236 -0.000000864 0.000000460 6 7 0.000003220 -0.000002599 -0.000000182 7 7 0.000005265 -0.000002036 0.000000427 8 7 -0.000001099 0.000000758 0.000000046 9 7 -0.000003088 -0.000005897 -0.000002489 10 6 0.000004418 -0.000003148 -0.000000143 11 6 0.000004604 -0.000000593 0.000000731 12 6 0.000002218 0.000000446 0.000000586 13 6 0.000000286 0.000000723 0.000000288 14 6 -0.000000675 0.000002335 0.000000586 15 6 -0.000002664 0.000002547 0.000000267 16 6 -0.000000725 0.000002174 0.000000528 17 6 -0.000000368 0.000002523 0.000000722 18 6 -0.000000985 0.000000938 0.000000142 19 6 -0.000002798 -0.000004682 -0.000002108 20 6 -0.000001431 -0.000000493 -0.000000485 21 6 -0.000000965 -0.000000525 -0.000000340 22 6 -0.000001393 -0.000001896 -0.000000896 23 6 -0.000002304 -0.000003297 -0.000001491 24 6 -0.000002747 -0.000003309 -0.000001603 25 6 -0.000002261 -0.000001947 -0.000001067 26 6 0.000000288 0.000000910 0.000000344 27 6 -0.000000594 -0.000000234 -0.000000156 28 6 -0.000000529 0.000000022 -0.000000179 29 6 0.000000411 0.000001283 0.000000514 30 6 0.000001341 0.000002377 0.000001083 31 6 0.000001330 0.000002141 0.000000902 32 1 0.000004644 -0.000004629 -0.000000521 33 1 0.000004910 0.000000775 0.000001246 34 1 -0.000000898 -0.000000817 -0.000000462 35 1 0.000000027 0.000003449 0.000001108 36 1 -0.000000220 0.000003004 0.000000917 37 1 -0.000000303 0.000000569 0.000000118 38 1 -0.000001086 -0.000001876 -0.000000839 39 1 -0.000003398 -0.000004404 -0.000002092 40 1 -0.000002622 -0.000001934 -0.000001150 41 1 -0.000001310 -0.000001264 -0.000000659 42 1 0.000000431 0.000001406 0.000000542 43 1 0.000002106 0.000003425 0.000001517 44 1 0.000002883 0.000001650 0.000001119 45 1 0.000002114 -0.000000024 0.000000405 46 1 -0.000003372 0.000001406 -0.000000240 47 1 -0.000003333 0.000003703 0.000000500 48 1 -0.000002693 0.000002747 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000016 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= 2.27D-12 DEPred=-2.32D-11 R=-9.79D-02 Trust test=-9.79D-02 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00232 0.00297 0.00350 0.00652 Eigenvalues --- 0.00865 0.01166 0.01429 0.01691 0.01800 Eigenvalues --- 0.01853 0.01888 0.01944 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02226 0.02236 0.02242 Eigenvalues --- 0.02252 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02376 0.02519 Eigenvalues --- 0.02673 0.02787 0.02848 0.03870 0.04583 Eigenvalues --- 0.04953 0.05041 0.05417 0.05450 0.05592 Eigenvalues --- 0.05709 0.05964 0.05989 0.06522 0.06855 Eigenvalues --- 0.07679 0.08004 0.08336 0.09622 0.12879 Eigenvalues --- 0.14997 0.15584 0.15899 0.15919 0.15999 Eigenvalues --- 0.16000 0.16003 0.16008 0.16012 0.16024 Eigenvalues --- 0.16049 0.16103 0.16197 0.16867 0.17621 Eigenvalues --- 0.19104 0.19374 0.21542 0.22051 0.22289 Eigenvalues --- 0.22882 0.22891 0.23257 0.23891 0.24223 Eigenvalues --- 0.24608 0.24772 0.24995 0.25011 0.25071 Eigenvalues --- 0.25282 0.25688 0.25795 0.26329 0.27420 Eigenvalues --- 0.29609 0.30075 0.30858 0.31524 0.32647 Eigenvalues --- 0.33475 0.34217 0.34664 0.34961 0.35040 Eigenvalues --- 0.35089 0.35221 0.35351 0.35860 0.35952 Eigenvalues --- 0.35970 0.36006 0.36044 0.36071 0.36169 Eigenvalues --- 0.36452 0.36495 0.36620 0.36998 0.38519 Eigenvalues --- 0.39489 0.40772 0.41613 0.42891 0.43071 Eigenvalues --- 0.43445 0.44039 0.46138 0.46301 0.47045 Eigenvalues --- 0.47202 0.47411 0.47713 0.48221 0.48438 Eigenvalues --- 0.48865 0.49535 0.50462 0.52057 0.52772 Eigenvalues --- 0.53543 0.53962 0.54930 0.55927 0.60475 Eigenvalues --- 0.63794 0.67521 1.28771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.23272396D-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= 2.03598799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.356726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901557 8.100703 6.703120 2 9 0 -1.707147 11.025972 3.033189 3 9 0 2.316919 9.183284 -0.078960 4 8 0 1.179271 8.317548 4.484322 5 7 0 1.080563 11.284226 4.983511 6 7 0 2.361952 11.070312 5.345140 7 7 0 2.167744 13.017921 4.215786 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572280 4.011906 12.032578 10 6 0 2.969796 12.137025 4.863601 11 6 0 0.986136 12.441978 4.309049 12 6 0 0.046432 10.312772 5.238648 13 6 0 0.063907 9.133635 4.236211 14 6 0 -1.255961 8.316072 4.393501 15 6 0 -1.256753 7.085931 3.485359 16 6 0 -1.425135 7.892692 5.822010 17 6 0 -2.169905 7.374473 8.070362 18 6 0 -0.876117 7.028290 7.795048 19 6 0 2.818152 4.523519 11.316123 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204436 6.282077 10.080703 22 6 0 0.690314 5.670432 10.936743 23 6 0 1.888759 5.153180 10.434658 24 6 0 2.176249 5.255882 9.071122 25 6 0 1.271751 5.867240 8.223107 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219474 9.178812 1.991255 28 6 0 1.313099 9.636224 0.689995 29 6 0 0.414744 10.538064 0.151302 30 6 0 -0.614916 11.000260 0.959060 31 6 0 -0.705588 10.541003 2.257556 32 1 0 4.028911 12.287462 4.991169 33 1 0 0.050752 12.814640 3.926034 34 1 0 1.005184 7.864197 5.326180 35 1 0 -2.084649 8.969937 4.122699 36 1 0 -2.727073 7.230752 8.979684 37 1 0 -1.118446 6.693171 10.485085 38 1 0 0.472218 5.595981 11.992054 39 1 0 3.102174 4.855625 8.684517 40 1 0 1.487675 5.941742 7.167859 41 1 0 1.940036 8.476321 2.378076 42 1 0 0.523898 10.870661 -0.869993 43 1 0 -1.342565 11.711123 0.596724 44 1 0 -0.908181 10.830490 5.204895 45 1 0 0.196278 9.918737 6.241035 46 1 0 -0.403619 6.452333 3.719985 47 1 0 -2.170071 6.510793 3.625974 48 1 0 -1.192571 7.383737 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380441 3.412004 5.618821 3.010002 0.000000 6 N 6.194127 4.680240 5.743149 3.117283 1.348515 7 N 7.487568 4.514551 5.759474 4.810686 2.185650 8 N 2.551247 5.225002 7.395850 2.800232 4.520612 9 N 9.329092 12.572131 13.229075 9.013391 10.429988 10 C 7.358567 5.143796 5.794803 4.235356 2.076258 11 C 6.300190 3.299495 5.625362 4.132668 1.343207 12 C 3.965926 2.906500 5.891333 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789684 2.436925 3.823270 15 C 3.753549 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958520 4.299314 17 C 1.712331 6.238646 9.477068 4.996604 5.948139 18 C 2.538659 6.272749 8.765813 4.104597 5.463179 19 C 8.172584 11.461554 12.321224 7.984616 9.424879 20 C 3.975885 7.546079 9.495908 4.779374 6.238432 21 C 4.689343 8.627290 10.862458 6.113695 7.256313 22 C 6.060637 9.843565 11.676115 6.991426 8.191943 23 C 6.749771 10.109499 11.267708 6.776659 8.243659 24 C 6.283674 9.210393 9.958327 5.604150 7.365462 25 C 4.971440 7.900733 9.000713 4.471138 6.314687 26 C 5.202098 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928514 4.934604 30 C 6.828644 2.344278 3.602020 4.779490 4.376242 31 C 5.526335 1.356437 4.054412 3.668097 3.342685 32 H 8.275935 6.190912 6.186521 4.912999 3.114369 33 H 6.216875 2.662088 5.861930 4.670019 2.126249 34 H 4.149039 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127745 10.550511 6.053836 6.848222 37 H 4.411791 8.640051 11.384263 6.627764 7.495381 38 H 6.754910 10.700265 12.727177 8.017037 9.046871 39 H 7.106424 9.650920 9.805294 5.772704 7.688386 40 H 4.913497 7.290526 7.981956 3.597351 5.786125 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894440 43 H 7.263171 2.557091 4.498704 5.743642 5.029681 44 H 3.697291 2.322254 6.405753 3.345378 2.051825 45 H 3.621512 3.890921 6.706739 2.572183 2.056182 46 H 4.225626 4.805106 5.412154 2.562963 5.210229 47 H 3.540016 4.577394 6.403266 3.901181 5.932553 48 H 4.648217 3.725872 4.679934 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683942 0.000000 9 N 9.798358 12.007634 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852409 0.000000 11 C 2.201777 1.317803 5.759600 11.722080 2.082169 12 C 2.438614 3.586647 3.289188 9.914132 3.466210 13 C 3.203350 4.417491 2.956324 9.966149 4.225892 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888339 3.133738 10.287086 6.728805 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451649 8.094533 2.300774 7.744592 7.705955 18 C 5.729318 7.612614 1.376286 6.844229 7.034458 19 C 8.872500 11.090207 6.465630 1.159209 9.981158 20 C 6.207566 8.282582 2.455602 5.378171 7.503029 21 C 7.206878 9.241000 3.728763 4.819448 8.460161 22 C 7.951043 10.066760 4.867129 3.501042 9.159471 23 C 7.819179 10.030273 5.070980 2.586522 8.998857 24 C 6.908330 9.155524 4.228859 3.502371 8.104510 25 C 6.045096 8.245827 2.849543 4.821491 7.312991 26 C 3.636335 4.166633 4.412749 11.318214 4.269689 27 C 4.016413 4.537236 5.171993 11.535198 4.479399 28 C 4.982678 4.959586 6.514443 12.860445 5.139809 29 C 5.572330 5.073729 7.181166 13.918531 5.593811 30 C 5.301354 4.735020 6.659632 13.747455 5.421055 31 C 4.384421 4.269171 5.337223 12.509210 4.779874 32 H 2.094159 2.144465 6.873709 10.875421 1.077325 33 H 3.224622 2.146377 6.090486 12.474187 3.139906 34 H 3.481429 5.398647 1.973874 8.148982 4.725540 35 H 5.067366 5.871770 3.315077 10.915545 6.010557 36 H 7.338277 8.952390 3.340273 7.704738 8.571346 37 H 7.595496 9.492398 4.074234 5.620216 8.828950 38 H 8.815943 10.882571 5.825162 3.481569 9.991896 39 H 7.093779 9.352315 4.862517 3.484591 8.224093 40 H 5.512612 7.697372 2.492325 5.633413 6.774054 41 H 3.963619 4.904606 4.925247 10.761257 4.543016 42 H 6.484303 5.760044 8.249715 14.926872 6.360833 43 H 6.056529 5.208416 7.413728 14.635997 6.081454 44 H 3.281913 3.901859 3.765102 10.638838 4.106363 45 H 2.611302 4.194431 2.693102 8.934765 3.809269 46 H 5.622744 7.068570 2.925817 9.532191 6.708466 47 H 6.654620 7.842655 3.442572 10.482844 7.720391 48 H 5.887555 6.796171 4.133657 11.228713 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643744 4.773393 3.903999 4.683946 18 C 6.702850 4.263110 4.240454 3.656937 4.326850 19 C 10.731140 8.839321 8.886180 8.882823 9.191935 20 C 7.543389 5.242829 5.252543 4.913263 5.438674 21 C 8.524895 6.305152 6.508570 6.130832 6.726969 22 C 9.479855 7.377953 7.568572 7.321298 7.830570 23 C 9.563702 7.550768 7.589128 7.509243 7.869087 24 C 8.702510 6.692990 6.547925 6.559342 6.807006 25 C 7.656931 5.492828 5.293729 5.201152 5.506795 26 C 3.283846 2.527462 1.516873 2.516005 3.004835 27 C 4.009348 3.634206 2.525313 3.555684 3.569902 28 C 4.590938 4.769948 3.793247 4.696683 4.574079 29 C 4.608496 5.105634 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825299 3.694073 4.707774 5.892526 34 H 4.689455 2.631043 1.919768 2.487340 3.018390 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922098 5.584491 5.823322 4.937121 5.689501 37 H 8.696060 6.479472 6.811920 6.305562 7.012100 38 H 10.303414 8.248509 8.534331 8.253696 8.807562 39 H 9.009722 7.140871 6.878944 7.027152 7.141832 40 H 7.118806 4.990485 4.561782 4.567498 4.733060 41 H 4.512762 3.891164 2.721137 3.781801 3.657693 42 H 5.431868 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176914 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468568 7.878818 11.887789 8.745110 29 C 6.522275 8.910680 8.509506 12.907530 9.521501 30 C 5.827668 8.132339 7.910469 12.688691 9.048796 31 C 4.498514 6.779369 6.559882 11.431732 7.715896 32 H 7.053433 8.487886 7.718803 10.087110 8.021643 33 H 5.477092 7.190423 7.022123 11.446161 8.014735 34 H 2.480547 4.225110 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581443 2.143879 41 H 4.850328 7.106884 6.274640 9.812463 6.928052 42 H 7.579574 9.970449 9.581587 13.930228 10.590079 43 H 6.472314 8.680224 8.600138 13.560189 9.809272 44 H 3.046100 4.663357 4.600722 9.539945 5.745626 45 H 2.628578 3.926644 3.452488 7.857425 4.313120 46 H 2.745294 4.784964 4.142599 8.473573 5.016041 47 H 2.699472 4.527530 4.395828 9.379233 5.559907 48 H 3.427650 5.714224 5.375810 10.151167 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055591 9.005372 7.893696 6.682501 27 C 8.709636 9.623434 9.377885 8.150418 7.057281 28 C 10.086556 11.005054 10.741859 9.496089 8.423463 29 C 10.820805 11.836195 11.701159 10.515109 9.365099 30 C 10.277846 11.387047 11.412437 10.324439 9.092513 31 C 8.921392 10.049840 10.130364 9.091874 7.832096 32 H 8.938078 9.501640 9.225498 8.337955 7.698480 33 H 8.978834 10.029894 10.219513 9.387464 8.259663 34 H 5.154782 6.032426 5.850374 4.711613 3.528609 35 H 6.801295 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266798 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291197 9.093162 8.715184 7.431278 6.435705 42 H 11.895517 12.902290 12.741569 11.536107 10.405670 43 H 10.987072 12.146544 12.256959 11.219074 9.957275 44 H 6.704985 7.876259 8.210064 7.452360 6.204478 45 H 5.303670 6.351522 6.569742 5.802749 4.636796 46 H 6.366113 7.340957 7.213157 6.059858 4.840176 47 H 6.751263 7.895273 8.042101 7.079190 5.778748 48 H 7.782361 8.869580 8.853193 7.735885 6.466296 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153514 5.153263 5.736270 6.288633 6.283305 33 H 3.376225 4.281182 4.708268 4.423108 3.540907 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235173 8.258833 9.530385 9.937286 9.110478 37 H 8.322759 9.153657 10.512743 11.131978 10.466600 38 H 10.034770 10.649462 12.031923 12.830857 12.333493 39 H 8.112820 8.187446 9.485110 10.598498 10.547796 40 H 5.856743 6.111283 7.459383 8.456324 8.280017 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913842 5.448509 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739184 0.000000 33 H 2.919810 4.151888 0.000000 34 H 4.416841 5.368466 5.232421 0.000000 35 H 2.801574 7.009695 4.402312 3.495440 0.000000 36 H 7.760875 9.333911 8.027173 5.261093 5.198825 37 H 9.092222 9.379472 9.047683 5.700475 6.826212 38 H 10.981845 10.316897 10.832698 7.061355 8.935765 39 H 9.387673 8.350561 9.762185 4.972656 8.039956 40 H 7.076346 7.173842 7.733750 2.705626 5.586095 41 H 3.358089 5.071139 4.978612 3.152770 4.414234 42 H 3.376666 6.974644 5.196614 6.903841 5.945103 43 H 2.129151 6.963911 3.774041 6.532880 4.527393 44 H 2.968442 5.152021 2.547919 3.531935 2.452933 45 H 4.131426 4.675692 3.710345 2.390068 3.254258 46 H 4.352828 7.437201 6.381838 2.560850 3.053911 47 H 4.501097 8.582600 6.690334 3.847681 2.510263 48 H 3.199827 7.603755 5.766093 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846329 10.142949 7.364185 5.437899 42 H 10.992448 12.210099 13.901697 11.580883 9.477878 43 H 9.605447 11.090977 13.059171 11.496346 9.191073 44 H 5.524085 6.711336 8.681653 7.993105 5.787331 45 H 4.824049 5.490422 7.199762 6.328503 4.282896 46 H 5.802483 6.807023 8.362269 6.283840 3.965543 47 H 5.430544 6.941655 8.820989 7.491663 5.123267 48 H 6.718710 8.074665 9.859145 7.989110 5.622495 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650570 4.327994 47 H 4.723720 6.817598 6.074912 4.769186 4.904308 48 H 3.318259 5.105217 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190679633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792252562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000002 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2698 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1365 31. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000084 0.000003802 0.000001209 2 9 0.000002217 0.000003275 0.000001500 3 9 -0.000001431 -0.000001095 -0.000000632 4 8 -0.000000646 -0.000000822 -0.000000423 5 7 0.000003507 -0.000000831 0.000000366 6 7 0.000003259 -0.000002529 -0.000000129 7 7 0.000005297 -0.000002008 0.000000431 8 7 -0.000001151 0.000000799 0.000000012 9 7 -0.000003089 -0.000005880 -0.000002478 10 6 0.000004345 -0.000003355 -0.000000147 11 6 0.000004489 -0.000000459 0.000000800 12 6 0.000002171 0.000000381 0.000000573 13 6 0.000000265 0.000000618 0.000000276 14 6 -0.000000716 0.000002313 0.000000599 15 6 -0.000002637 0.000002580 0.000000294 16 6 -0.000000540 0.000002135 0.000000628 17 6 -0.000000451 0.000002545 0.000000737 18 6 -0.000000921 0.000000957 0.000000007 19 6 -0.000002884 -0.000004635 -0.000002208 20 6 -0.000001399 -0.000000531 -0.000000420 21 6 -0.000001008 -0.000000531 -0.000000360 22 6 -0.000001355 -0.000001941 -0.000000937 23 6 -0.000002213 -0.000003341 -0.000001473 24 6 -0.000002714 -0.000003305 -0.000001484 25 6 -0.000002273 -0.000001911 -0.000001076 26 6 0.000000416 0.000000822 0.000000377 27 6 -0.000000525 -0.000000244 -0.000000257 28 6 -0.000000535 -0.000000035 -0.000000031 29 6 0.000000457 0.000001266 0.000000467 30 6 0.000001352 0.000002425 0.000000957 31 6 0.000001185 0.000002237 0.000001008 32 1 0.000004643 -0.000004619 -0.000000541 33 1 0.000004850 0.000000774 0.000001237 34 1 -0.000000920 -0.000000832 -0.000000432 35 1 0.000000014 0.000003476 0.000001099 36 1 -0.000000234 0.000003026 0.000000920 37 1 -0.000000307 0.000000520 0.000000110 38 1 -0.000001113 -0.000001898 -0.000000830 39 1 -0.000003405 -0.000004361 -0.000002094 40 1 -0.000002609 -0.000001904 -0.000001142 41 1 -0.000001343 -0.000001247 -0.000000683 42 1 0.000000418 0.000001417 0.000000538 43 1 0.000002104 0.000003433 0.000001525 44 1 0.000002827 0.000001684 0.000001098 45 1 0.000002117 -0.000000027 0.000000432 46 1 -0.000003377 0.000001405 -0.000000237 47 1 -0.000003345 0.000003692 0.000000499 48 1 -0.000002706 0.000002758 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005880 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000045 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= -3.32D-11 DEPred=-3.36D-12 R= 9.89D+00 Trust test= 9.89D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00128 0.00222 0.00327 0.00355 0.00658 Eigenvalues --- 0.00871 0.01170 0.01433 0.01692 0.01799 Eigenvalues --- 0.01855 0.01894 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02244 Eigenvalues --- 0.02253 0.02262 0.02272 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02379 0.02539 Eigenvalues --- 0.02714 0.02801 0.02840 0.03876 0.04588 Eigenvalues --- 0.04982 0.05071 0.05448 0.05468 0.05597 Eigenvalues --- 0.05709 0.05956 0.06100 0.06520 0.06926 Eigenvalues --- 0.07709 0.08119 0.08338 0.09638 0.12891 Eigenvalues --- 0.15156 0.15585 0.15903 0.15925 0.15999 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16026 Eigenvalues --- 0.16055 0.16107 0.16201 0.16863 0.17627 Eigenvalues --- 0.19115 0.19393 0.21678 0.22054 0.22256 Eigenvalues --- 0.22849 0.22934 0.23306 0.23889 0.24237 Eigenvalues --- 0.24611 0.24759 0.24999 0.25022 0.25105 Eigenvalues --- 0.25333 0.25711 0.25795 0.26468 0.27404 Eigenvalues --- 0.29600 0.30103 0.30850 0.31739 0.32658 Eigenvalues --- 0.33461 0.34174 0.34689 0.34962 0.35045 Eigenvalues --- 0.35098 0.35238 0.35352 0.35863 0.35952 Eigenvalues --- 0.35976 0.36007 0.36044 0.36074 0.36182 Eigenvalues --- 0.36455 0.36497 0.36609 0.37016 0.38490 Eigenvalues --- 0.39477 0.40857 0.41638 0.42916 0.43106 Eigenvalues --- 0.43475 0.44106 0.46152 0.46307 0.47088 Eigenvalues --- 0.47210 0.47416 0.47770 0.48228 0.48478 Eigenvalues --- 0.48870 0.49684 0.50465 0.52100 0.52886 Eigenvalues --- 0.53536 0.53998 0.54956 0.55916 0.60462 Eigenvalues --- 0.63934 0.67499 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.31124797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23701 0.76299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 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0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 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 0.000014 0.000004 NO Predicted change in Energy=-1.546509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100694 6.703116 2 9 0 -1.707142 11.025978 3.033195 3 9 0 2.316911 9.183279 -0.078965 4 8 0 1.179269 8.317541 4.484318 5 7 0 1.080570 11.284221 4.983510 6 7 0 2.361961 11.070301 5.345130 7 7 0 2.167752 13.017916 4.215785 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572284 4.011922 12.032585 10 6 0 2.969805 12.137014 4.863591 11 6 0 0.986143 12.441976 4.309054 12 6 0 0.046438 10.312769 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256761 7.085934 3.485358 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169909 7.374463 8.070359 18 6 0 -0.876119 7.028287 7.795048 19 6 0 2.818155 4.523531 11.316128 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204448 6.282058 10.080700 22 6 0 0.690303 5.670418 10.936741 23 6 0 1.888760 5.153188 10.434662 24 6 0 2.176261 5.255909 9.071129 25 6 0 1.271761 5.867263 8.223113 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178809 1.991252 28 6 0 1.313094 9.636222 0.689992 29 6 0 0.414741 10.538066 0.151303 30 6 0 -0.614916 11.000265 0.959063 31 6 0 -0.705587 10.541007 2.257559 32 1 0 4.028921 12.287447 4.991153 33 1 0 0.050758 12.814642 3.926045 34 1 0 1.005183 7.864193 5.326177 35 1 0 -2.084650 8.969942 4.122702 36 1 0 -2.727080 7.230739 8.979680 37 1 0 -1.118468 6.693133 10.485079 38 1 0 0.472198 5.595951 11.992049 39 1 0 3.102195 4.855670 8.684529 40 1 0 1.487694 5.941779 7.167867 41 1 0 1.940030 8.476314 2.378070 42 1 0 0.523894 10.870664 -0.869993 43 1 0 -1.342562 11.711131 0.596729 44 1 0 -0.908174 10.830489 5.204899 45 1 0 0.196286 9.918733 6.241035 46 1 0 -0.403629 6.452333 3.719980 47 1 0 -2.170080 6.510799 3.625974 48 1 0 -1.192581 7.383742 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380453 3.412002 5.618820 3.010004 0.000000 6 N 6.194140 4.680236 5.743143 3.117282 1.348515 7 N 7.487579 4.514548 5.759476 4.810689 2.185650 8 N 2.551247 5.225001 7.395851 2.800231 4.520608 9 N 9.329093 12.572126 13.229079 9.013391 10.429978 10 C 7.358579 5.143791 5.794797 4.235356 2.076258 11 C 6.300200 3.299493 5.625367 4.132672 1.343207 12 C 3.965936 2.906499 5.891333 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753542 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996607 5.948147 18 C 2.538659 6.272749 8.765815 4.104599 5.463182 19 C 8.172584 11.461549 12.321227 7.984616 9.424871 20 C 3.975885 7.546078 9.495910 4.779375 6.238430 21 C 4.689342 8.627294 10.862464 6.113703 7.256325 22 C 6.060637 9.843567 11.676122 6.991432 8.191951 23 C 6.749771 10.109496 11.267711 6.776659 8.243652 24 C 6.283675 9.210384 9.958325 5.604144 7.365441 25 C 4.971441 7.900725 9.000711 4.471130 6.314667 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356437 4.054412 3.668097 3.342683 32 H 8.275949 6.190907 6.186512 4.912999 3.114369 33 H 6.216883 2.662088 5.861941 4.670024 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127748 10.550512 6.053840 6.848232 37 H 4.411790 8.640061 11.384273 6.627777 7.495406 38 H 6.754910 10.700271 12.727186 8.017046 9.046886 39 H 7.106425 9.650907 9.805289 5.772692 7.688354 40 H 4.913499 7.290512 7.981948 3.597334 5.786091 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263174 2.557091 4.498704 5.743642 5.029678 44 H 3.697301 2.322254 6.405754 3.345379 2.051825 45 H 3.621525 3.890921 6.706738 2.572183 2.056183 46 H 4.225620 4.805106 5.412152 2.562962 5.210229 47 H 3.540005 4.577395 6.403266 3.901180 5.932553 48 H 4.648211 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798350 12.007623 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852400 0.000000 11 C 2.201777 1.317803 5.759597 11.722068 2.082169 12 C 2.438614 3.586647 3.289184 9.914123 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225891 14 C 4.645508 5.818997 2.463979 10.009660 5.716440 15 C 5.694654 6.888339 3.133742 10.287095 6.728803 16 C 4.966560 6.461945 1.301183 8.865993 6.184525 17 C 6.451662 8.094542 2.300774 7.744592 7.705966 18 C 5.729323 7.612616 1.376286 6.844229 7.034463 19 C 8.872493 11.090197 6.465630 1.159209 9.981150 20 C 6.207567 8.282581 2.455603 5.378171 7.503030 21 C 7.206896 9.241014 3.728764 4.819448 8.460179 22 C 7.951056 10.066769 4.867130 3.501042 9.159484 23 C 7.819175 10.030265 5.070980 2.586522 8.998851 24 C 6.908308 9.155501 4.228859 3.502371 8.104487 25 C 6.045075 8.245806 2.849542 4.821491 7.312969 26 C 3.636330 4.166633 4.412749 11.318213 4.269685 27 C 4.016407 4.537238 5.171993 11.535199 4.479395 28 C 4.982671 4.959587 6.514443 12.860447 5.139803 29 C 5.572323 5.073728 7.181166 13.918531 5.593804 30 C 5.301347 4.735017 6.659632 13.747453 5.421048 31 C 4.384415 4.269169 5.337223 12.509207 4.779869 32 H 2.094159 2.144465 6.873708 10.875413 1.077325 33 H 3.224622 2.146377 6.090482 12.474174 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871769 3.315077 10.915544 6.010555 36 H 7.338292 8.952401 3.340273 7.704739 8.571361 37 H 7.595529 9.492426 4.074237 5.620215 8.828983 38 H 8.815965 10.882589 5.825164 3.481569 9.991920 39 H 7.093742 9.352279 4.862516 3.484591 8.224054 40 H 5.512572 7.697336 2.492323 5.633413 6.774015 41 H 3.963614 4.904610 4.925248 10.761260 4.543014 42 H 6.484296 5.760043 8.249715 14.926873 6.360826 43 H 6.056522 5.208412 7.413728 14.635994 6.081447 44 H 3.281913 3.901859 3.765097 10.638828 4.106363 45 H 2.611303 4.194431 2.693098 8.934754 3.809270 46 H 5.622742 7.068571 2.925823 9.532203 6.708465 47 H 6.654619 7.842655 3.442576 10.482854 7.720390 48 H 5.887552 6.796171 4.133661 11.228722 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056045 4.643751 4.773396 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731129 8.839313 8.886178 8.882825 9.191943 20 C 7.543386 5.242826 5.252543 4.913264 5.438678 21 C 8.524905 6.305160 6.508576 6.130834 6.726970 22 C 9.479861 7.377957 7.568576 7.321300 7.830572 23 C 9.563694 7.550761 7.589127 7.509245 7.869094 24 C 8.702489 6.692973 6.547918 6.559342 6.807017 25 C 7.656911 5.492811 5.293721 5.201152 5.506806 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009352 3.634206 2.525313 3.555684 3.569902 28 C 4.590943 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694077 4.707776 5.892530 34 H 4.689456 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922106 5.584499 5.823325 4.937121 5.689497 37 H 8.696083 6.479491 6.811931 6.305565 7.012098 38 H 10.303427 8.248519 8.534338 8.253698 8.807562 39 H 9.009690 7.140846 6.878932 7.027151 7.141846 40 H 7.118773 4.990457 4.561767 4.567498 4.733075 41 H 4.512767 3.891165 2.721137 3.781800 3.657692 42 H 5.431870 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265298 6.738287 27 C 4.829363 7.190208 6.534546 10.544227 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715895 32 H 7.053435 8.487899 7.718809 10.087104 8.021645 33 H 5.477093 7.190427 7.022121 11.446149 8.014730 34 H 2.480548 4.225113 3.214555 7.094111 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851589 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812466 6.928054 42 H 7.579574 9.970450 9.581588 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560187 9.809272 44 H 3.046100 4.663363 4.600722 9.539935 5.745622 45 H 2.628580 3.926654 3.452490 7.857415 4.313116 46 H 2.745295 4.784962 4.142601 8.473584 5.016048 47 H 2.699471 4.527523 4.395828 9.379242 5.559911 48 H 3.427649 5.714221 5.375812 10.151175 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893690 6.682495 27 C 8.709643 9.623440 9.377886 8.150414 7.057277 28 C 10.086563 11.005060 10.741861 9.496086 8.423459 29 C 10.820810 11.836200 11.701159 10.515105 9.365095 30 C 10.277851 11.387051 11.412436 10.324433 9.092507 31 C 8.921397 10.049843 10.130363 9.091867 7.832089 32 H 8.938099 9.501656 9.225494 8.337931 7.698459 33 H 8.978840 10.029896 10.219503 9.387444 8.259644 34 H 5.154789 6.032432 5.850374 4.711607 3.528602 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093169 8.715187 7.431276 6.435702 42 H 11.895523 12.902295 12.741570 11.536104 10.405666 43 H 10.987076 12.146547 12.256957 11.219067 9.957269 44 H 6.704990 7.876261 8.210056 7.452343 6.204462 45 H 5.303680 6.351527 6.569734 5.802729 4.636776 46 H 6.366116 7.340962 7.213167 6.059873 4.840190 47 H 6.751261 7.895274 8.042109 7.079205 5.778762 48 H 7.782362 8.869583 8.853201 7.735896 6.466306 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153509 5.153257 5.736261 6.288623 6.283296 33 H 3.376232 4.281191 4.708279 4.423117 3.540914 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322770 9.153668 10.512753 11.131989 10.466610 38 H 10.034777 10.649471 12.031932 12.830864 12.333499 39 H 8.112809 8.187438 9.485103 10.598490 10.547786 40 H 5.856731 6.111272 7.459374 8.456315 8.280006 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739177 0.000000 33 H 2.919815 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760877 9.333927 8.027178 5.261096 5.198824 37 H 9.092232 9.379509 9.047700 5.700486 6.826214 38 H 10.981851 10.316925 10.832707 7.061363 8.935766 39 H 9.387662 8.350519 9.762156 4.972645 8.039954 40 H 7.076334 7.173801 7.733721 2.705608 5.586094 41 H 3.358089 5.071134 4.978621 3.152771 4.414233 42 H 3.376666 6.974634 5.196623 6.903841 5.945103 43 H 2.129151 6.963902 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675694 3.710343 2.390066 3.254259 46 H 4.352827 7.437199 6.381842 2.560852 3.053911 47 H 4.501098 8.582599 6.690337 3.847682 2.510264 48 H 3.199827 7.603751 5.766097 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267792 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846340 10.142959 7.364178 5.437889 42 H 10.992449 12.210109 13.901704 11.580875 9.477869 43 H 9.605449 11.090986 13.059177 11.496335 9.191062 44 H 5.524092 6.711351 8.681660 7.993081 5.787306 45 H 4.824060 5.490444 7.199773 6.328474 4.282863 46 H 5.802480 6.807021 8.362272 6.283859 3.965563 47 H 5.430536 6.941646 8.820986 7.491683 5.123290 48 H 6.718706 8.074664 9.859146 7.989124 5.622510 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187992 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190457551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792030490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2194 1116. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000010 0.000003821 0.000001218 2 9 0.000002243 0.000003246 0.000001475 3 9 -0.000001399 -0.000001107 -0.000000654 4 8 -0.000000659 -0.000000828 -0.000000400 5 7 0.000003335 -0.000000773 0.000000391 6 7 0.000003217 -0.000002604 -0.000000153 7 7 0.000005227 -0.000002049 0.000000435 8 7 -0.000001071 0.000000772 -0.000000031 9 7 -0.000003101 -0.000005883 -0.000002496 10 6 0.000004418 -0.000003200 -0.000000145 11 6 0.000004575 -0.000000568 0.000000764 12 6 0.000002229 0.000000437 0.000000582 13 6 0.000000265 0.000000662 0.000000243 14 6 -0.000000702 0.000002332 0.000000608 15 6 -0.000002662 0.000002565 0.000000276 16 6 -0.000000725 0.000002194 0.000000525 17 6 -0.000000441 0.000002550 0.000000714 18 6 -0.000000993 0.000000934 0.000000171 19 6 -0.000002777 -0.000004699 -0.000002095 20 6 -0.000001414 -0.000000514 -0.000000435 21 6 -0.000000997 -0.000000510 -0.000000358 22 6 -0.000001418 -0.000001890 -0.000000901 23 6 -0.000002268 -0.000003316 -0.000001493 24 6 -0.000002717 -0.000003318 -0.000001589 25 6 -0.000002269 -0.000001934 -0.000001085 26 6 0.000000331 0.000000898 0.000000327 27 6 -0.000000602 -0.000000230 -0.000000149 28 6 -0.000000505 -0.000000027 -0.000000101 29 6 0.000000394 0.000001307 0.000000482 30 6 0.000001315 0.000002398 0.000001080 31 6 0.000001292 0.000002164 0.000000957 32 1 0.000004649 -0.000004628 -0.000000524 33 1 0.000004903 0.000000765 0.000001244 34 1 -0.000000900 -0.000000829 -0.000000443 35 1 0.000000036 0.000003447 0.000001111 36 1 -0.000000215 0.000003012 0.000000912 37 1 -0.000000291 0.000000556 0.000000112 38 1 -0.000001092 -0.000001879 -0.000000820 39 1 -0.000003397 -0.000004399 -0.000002095 40 1 -0.000002620 -0.000001928 -0.000001158 41 1 -0.000001318 -0.000001256 -0.000000673 42 1 0.000000432 0.000001413 0.000000522 43 1 0.000002112 0.000003422 0.000001516 44 1 0.000002861 0.000001661 0.000001113 45 1 0.000002111 -0.000000032 0.000000432 46 1 -0.000003370 0.000001399 -0.000000240 47 1 -0.000003333 0.000003699 0.000000498 48 1 -0.000002698 0.000002748 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000011 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= 3.18D-12 DEPred=-1.55D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00219 0.00298 0.00350 0.00654 Eigenvalues --- 0.00866 0.01167 0.01431 0.01691 0.01799 Eigenvalues --- 0.01852 0.01889 0.01944 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02226 0.02235 0.02242 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02296 Eigenvalues --- 0.02310 0.02312 0.02325 0.02377 0.02520 Eigenvalues --- 0.02675 0.02791 0.02849 0.03870 0.04582 Eigenvalues --- 0.04947 0.05045 0.05414 0.05451 0.05593 Eigenvalues --- 0.05709 0.05964 0.05999 0.06519 0.06847 Eigenvalues --- 0.07689 0.07950 0.08343 0.09623 0.12883 Eigenvalues --- 0.15001 0.15584 0.15898 0.15919 0.15999 Eigenvalues --- 0.16000 0.16003 0.16008 0.16013 0.16025 Eigenvalues --- 0.16051 0.16106 0.16197 0.16863 0.17629 Eigenvalues --- 0.19111 0.19367 0.21576 0.22051 0.22291 Eigenvalues --- 0.22878 0.22893 0.23262 0.23895 0.24227 Eigenvalues --- 0.24609 0.24770 0.24996 0.25010 0.25077 Eigenvalues --- 0.25303 0.25692 0.25792 0.26342 0.27429 Eigenvalues --- 0.29610 0.30077 0.30855 0.31515 0.32629 Eigenvalues --- 0.33453 0.34215 0.34663 0.34961 0.35039 Eigenvalues --- 0.35092 0.35221 0.35350 0.35859 0.35952 Eigenvalues --- 0.35968 0.36006 0.36044 0.36071 0.36167 Eigenvalues --- 0.36455 0.36496 0.36617 0.36983 0.38521 Eigenvalues --- 0.39494 0.40755 0.41635 0.42895 0.43087 Eigenvalues --- 0.43448 0.44023 0.46140 0.46325 0.47017 Eigenvalues --- 0.47190 0.47395 0.47707 0.48219 0.48479 Eigenvalues --- 0.48866 0.49531 0.50467 0.52102 0.52767 Eigenvalues --- 0.53547 0.53966 0.54937 0.55932 0.60480 Eigenvalues --- 0.63789 0.67523 1.28784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.08642498D-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= 2.03279801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 -0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00000 0.00000 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 0.00000 0.00000 1.22898 D6 -0.86698 0.00000 0.00000 0.00000 0.00000 -0.86698 D7 -2.94914 -0.00000 0.00000 0.00000 0.00000 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.089859D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100698 6.703118 2 9 0 -1.707143 11.025975 3.033193 3 9 0 2.316914 9.183282 -0.078963 4 8 0 1.179270 8.317543 4.484319 5 7 0 1.080567 11.284223 4.983510 6 7 0 2.361958 11.070305 5.345133 7 7 0 2.167747 13.017919 4.215786 8 7 0 -0.478476 7.325595 6.511439 9 7 0 3.572282 4.011916 12.032582 10 6 0 2.969801 12.137019 4.863594 11 6 0 0.986139 12.441977 4.309053 12 6 0 0.046436 10.312770 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255962 8.316073 4.393501 15 6 0 -1.256758 7.085932 3.485358 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169907 7.374468 8.070360 18 6 0 -0.876118 7.028288 7.795048 19 6 0 2.818154 4.523526 11.316126 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204443 6.282067 10.080702 22 6 0 0.690308 5.670425 10.936742 23 6 0 1.888759 5.153184 10.434661 24 6 0 2.176256 5.255896 9.071126 25 6 0 1.271756 5.867252 8.223110 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219472 9.178810 1.991253 28 6 0 1.313097 9.636223 0.689993 29 6 0 0.414743 10.538066 0.151303 30 6 0 -0.614916 11.000264 0.959062 31 6 0 -0.705587 10.541006 2.257558 32 1 0 4.028917 12.287454 4.991157 33 1 0 0.050754 12.814642 3.926043 34 1 0 1.005184 7.864194 5.326178 35 1 0 -2.084649 8.969940 4.122701 36 1 0 -2.727077 7.230745 8.979682 37 1 0 -1.118458 6.693151 10.485082 38 1 0 0.472207 5.595966 11.992051 39 1 0 3.102186 4.855649 8.684524 40 1 0 1.487685 5.941762 7.167863 41 1 0 1.940032 8.476317 2.378072 42 1 0 0.523896 10.870664 -0.869992 43 1 0 -1.342563 11.711129 0.596728 44 1 0 -0.908176 10.830488 5.204898 45 1 0 0.196283 9.918734 6.241035 46 1 0 -0.403625 6.452332 3.719982 47 1 0 -2.170076 6.510796 3.625974 48 1 0 -1.192576 7.383740 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380447 3.412002 5.618820 3.010004 0.000000 6 N 6.194135 4.680236 5.743144 3.117283 1.348515 7 N 7.487573 4.514548 5.759475 4.810689 2.185650 8 N 2.551247 5.225001 7.395851 2.800232 4.520610 9 N 9.329093 12.572127 13.229078 9.013391 10.429982 10 C 7.358574 5.143792 5.794798 4.235357 2.076258 11 C 6.300195 3.299493 5.625366 4.132672 1.343207 12 C 3.965931 2.906499 5.891333 2.415213 1.441611 13 C 3.993317 2.857416 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753545 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299315 17 C 1.712331 6.238646 9.477069 4.996605 5.948143 18 C 2.538659 6.272748 8.765815 4.104598 5.463181 19 C 8.172584 11.461550 12.321226 7.984616 9.424874 20 C 3.975885 7.546078 9.495909 4.779375 6.238431 21 C 4.689342 8.627291 10.862462 6.113699 7.256320 22 C 6.060637 9.843566 11.676120 6.991429 8.191947 23 C 6.749771 10.109496 11.267710 6.776659 8.243655 24 C 6.283675 9.210387 9.958327 5.604147 7.365450 25 C 4.971441 7.900728 9.000713 4.471134 6.314676 26 C 5.202099 2.364523 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737241 3.611890 2.346640 4.928514 4.934602 30 C 6.828645 2.344278 3.602020 4.779490 4.376240 31 C 5.526337 1.356436 4.054412 3.668097 3.342683 32 H 8.275943 6.190907 6.186514 4.913000 3.114369 33 H 6.216877 2.662088 5.861939 4.670023 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127746 10.550511 6.053838 6.848227 37 H 4.411790 8.640056 11.384269 6.627771 7.495395 38 H 6.754910 10.700267 12.727182 8.017042 9.046879 39 H 7.106425 9.650912 9.805292 5.772697 7.688368 40 H 4.913498 7.290518 7.981952 3.597341 5.786107 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894439 43 H 7.263173 2.557091 4.498704 5.743642 5.029678 44 H 3.697295 2.322255 6.405754 3.345378 2.051825 45 H 3.621520 3.890921 6.706738 2.572183 2.056183 46 H 4.225622 4.805107 5.412153 2.562963 5.210230 47 H 3.540010 4.577394 6.403266 3.901180 5.932553 48 H 4.648214 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683941 0.000000 9 N 9.798354 12.007628 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852405 0.000000 11 C 2.201777 1.317803 5.759598 11.722072 2.082169 12 C 2.438614 3.586647 3.289185 9.914126 3.466210 13 C 3.203349 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694654 6.888339 3.133740 10.287091 6.728804 16 C 4.966560 6.461944 1.301183 8.865993 6.184525 17 C 6.451657 8.094537 2.300774 7.744592 7.705962 18 C 5.729321 7.612615 1.376286 6.844229 7.034462 19 C 8.872497 11.090201 6.465630 1.159209 9.981154 20 C 6.207568 8.282581 2.455603 5.378171 7.503031 21 C 7.206889 9.241008 3.728764 4.819448 8.460171 22 C 7.951052 10.066765 4.867129 3.501042 9.159479 23 C 7.819178 10.030269 5.070980 2.586522 8.998855 24 C 6.908318 9.155512 4.228859 3.502371 8.104498 25 C 6.045085 8.245816 2.849543 4.821491 7.312980 26 C 3.636331 4.166633 4.412749 11.318213 4.269686 27 C 4.016408 4.537238 5.171993 11.535199 4.479396 28 C 4.982672 4.959587 6.514443 12.860447 5.139804 29 C 5.572324 5.073728 7.181166 13.918531 5.593805 30 C 5.301348 4.735018 6.659632 13.747454 5.421049 31 C 4.384416 4.269169 5.337223 12.509208 4.779870 32 H 2.094159 2.144465 6.873710 10.875418 1.077325 33 H 3.224622 2.146377 6.090483 12.474179 3.139906 34 H 3.481429 5.398648 1.973874 8.148982 4.725541 35 H 5.067365 5.871769 3.315077 10.915544 6.010556 36 H 7.338286 8.952396 3.340273 7.704739 8.571355 37 H 7.595515 9.492413 4.074236 5.620216 8.828969 38 H 8.815956 10.882580 5.825163 3.481569 9.991910 39 H 7.093759 9.352296 4.862517 3.484591 8.224073 40 H 5.512591 7.697353 2.492324 5.633413 6.774034 41 H 3.963615 4.904609 4.925248 10.761259 4.543014 42 H 6.484297 5.760042 8.249715 14.926872 6.360826 43 H 6.056523 5.208412 7.413728 14.635995 6.081448 44 H 3.281913 3.901859 3.765098 10.638831 4.106363 45 H 2.611303 4.194431 2.693099 8.934757 3.809270 46 H 5.622743 7.068571 2.925820 9.532198 6.708466 47 H 6.654619 7.842655 3.442575 10.482850 7.720390 48 H 5.887552 6.796171 4.133659 11.228718 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643747 4.773394 3.903998 4.683945 18 C 6.702850 4.263110 4.240454 3.656937 4.326851 19 C 10.731133 8.839315 8.886179 8.882824 9.191940 20 C 7.543386 5.242827 5.252543 4.913264 5.438676 21 C 8.524899 6.305155 6.508573 6.130834 6.726970 22 C 9.479858 7.377954 7.568574 7.321299 7.830571 23 C 9.563697 7.550763 7.589127 7.509244 7.869091 24 C 8.702498 6.692980 6.547921 6.559342 6.807012 25 C 7.656920 5.492818 5.293724 5.201152 5.506801 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009351 3.634206 2.525313 3.555684 3.569902 28 C 4.590942 4.769948 3.793247 4.696683 4.574079 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892529 34 H 4.689457 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584495 5.823323 4.937121 5.689499 37 H 8.696072 6.479482 6.811926 6.305564 7.012099 38 H 10.303420 8.248514 8.534335 8.253697 8.807562 39 H 9.009704 7.140856 6.878937 7.027151 7.141840 40 H 7.118788 4.990469 4.561773 4.567498 4.733069 41 H 4.512766 3.891164 2.721137 3.781801 3.657693 42 H 5.431869 6.152618 5.413148 6.115407 6.038543 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265299 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468569 7.878819 11.887791 8.745111 29 C 6.522276 8.910681 8.509507 12.907531 9.521502 30 C 5.827669 8.132340 7.910469 12.688690 9.048796 31 C 4.498514 6.779370 6.559882 11.431730 7.715895 32 H 7.053435 8.487894 7.718808 10.087108 8.021646 33 H 5.477092 7.190424 7.022121 11.446153 8.014731 34 H 2.480548 4.225112 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472314 8.680225 8.600138 13.560188 9.809271 44 H 3.046099 4.663359 4.600721 9.539938 5.745622 45 H 2.628579 3.926650 3.452488 7.857418 4.313117 46 H 2.745295 4.784963 4.142600 8.473580 5.016045 47 H 2.699472 4.527527 4.395828 9.379239 5.559910 48 H 3.427650 5.714223 5.375811 10.151172 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015828 9.055594 9.005371 7.893692 6.682498 27 C 8.709640 9.623438 9.377886 8.150416 7.057279 28 C 10.086560 11.005057 10.741861 9.496088 8.423461 29 C 10.820808 11.836197 11.701159 10.515108 9.365097 30 C 10.277849 11.387049 11.412436 10.324435 9.092509 31 C 8.921394 10.049841 10.130363 9.091870 7.832092 32 H 8.938091 9.501651 9.225498 8.337943 7.698470 33 H 8.978835 10.029894 10.219506 9.387453 8.259652 34 H 5.154786 6.032429 5.850374 4.711609 3.528605 35 H 6.801295 8.063396 8.378332 7.512413 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291201 9.093166 8.715186 7.431277 6.435704 42 H 11.895520 12.902293 12.741570 11.536106 10.405668 43 H 10.987074 12.146545 12.256957 11.219070 9.957272 44 H 6.704986 7.876258 8.210058 7.452349 6.204468 45 H 5.303675 6.351524 6.569736 5.802737 4.636784 46 H 6.366115 7.340960 7.213163 6.059866 4.840184 47 H 6.751262 7.895274 8.042106 7.079199 5.778756 48 H 7.782362 8.869582 8.853198 7.735891 6.466301 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736263 6.288625 6.283297 33 H 3.376231 4.281190 4.708277 4.423115 3.540912 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110479 37 H 8.322765 9.153663 10.512749 11.131984 10.466605 38 H 10.034774 10.649467 12.031928 12.830861 12.333496 39 H 8.112814 8.187442 9.485107 10.598494 10.547790 40 H 5.856736 6.111278 7.459378 8.456319 8.280011 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996694 4.612987 5.524561 5.913842 5.448510 48 H 2.664250 3.040056 3.796815 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368466 5.232423 0.000000 35 H 2.801574 7.009694 4.402312 3.495440 0.000000 36 H 7.760876 9.333921 8.027173 5.261095 5.198825 37 H 9.092227 9.379494 9.047690 5.700481 6.826213 38 H 10.981847 10.316914 10.832700 7.061359 8.935765 39 H 9.387667 8.350539 9.762169 4.972650 8.039955 40 H 7.076339 7.173821 7.733734 2.705616 5.586095 41 H 3.358089 5.071135 4.978619 3.152771 4.414233 42 H 3.376666 6.974635 5.196621 6.903841 5.945103 43 H 2.129151 6.963903 3.774045 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390066 3.254259 46 H 4.352828 7.437201 6.381842 2.560851 3.053911 47 H 4.501097 8.582599 6.690336 3.847681 2.510263 48 H 3.199828 7.603752 5.766096 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267795 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846335 10.142955 7.364182 5.437894 42 H 10.992448 12.210104 13.901701 11.580879 9.477874 43 H 9.605448 11.090981 13.059173 11.496340 9.191067 44 H 5.524087 6.711343 8.681655 7.993091 5.787316 45 H 4.824055 5.490434 7.199767 6.328485 4.282877 46 H 5.802482 6.807022 8.362271 6.283850 3.965554 47 H 5.430540 6.941651 8.820988 7.491674 5.123280 48 H 6.718708 8.074665 9.859146 7.989118 5.622503 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650569 4.327994 47 H 4.723719 6.817598 6.074913 4.769186 4.904308 48 H 3.318259 5.105218 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190926431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792499357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2388 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2088 326. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000122 0.000003753 0.000001202 2 9 0.000002295 0.000003231 0.000001444 3 9 -0.000001338 -0.000001138 -0.000000709 4 8 -0.000000662 -0.000000846 -0.000000412 5 7 0.000003225 -0.000000685 0.000000281 6 7 0.000003196 -0.000002665 -0.000000102 7 7 0.000005181 -0.000002074 0.000000420 8 7 -0.000000991 0.000000793 -0.000000127 9 7 -0.000003077 -0.000005891 -0.000002470 10 6 0.000004490 -0.000003118 -0.000000195 11 6 0.000004601 -0.000000614 0.000000867 12 6 0.000002205 0.000000424 0.000000580 13 6 0.000000254 0.000000735 0.000000176 14 6 -0.000000688 0.000002326 0.000000647 15 6 -0.000002659 0.000002572 0.000000273 16 6 -0.000000878 0.000002284 0.000000437 17 6 -0.000000449 0.000002569 0.000000659 18 6 -0.000001111 0.000000892 0.000000405 19 6 -0.000002891 -0.000004626 -0.000002213 20 6 -0.000001401 -0.000000504 -0.000000480 21 6 -0.000000978 -0.000000557 -0.000000291 22 6 -0.000001324 -0.000001953 -0.000000941 23 6 -0.000002276 -0.000003311 -0.000001469 24 6 -0.000002708 -0.000003315 -0.000001463 25 6 -0.000002213 -0.000001944 -0.000001064 26 6 0.000000264 0.000000966 0.000000280 27 6 -0.000000677 -0.000000212 -0.000000058 28 6 -0.000000536 -0.000000015 -0.000000072 29 6 0.000000361 0.000001340 0.000000456 30 6 0.000001292 0.000002380 0.000001182 31 6 0.000001377 0.000002090 0.000000976 32 1 0.000004655 -0.000004634 -0.000000526 33 1 0.000004952 0.000000746 0.000001272 34 1 -0.000000885 -0.000000836 -0.000000428 35 1 0.000000055 0.000003424 0.000001126 36 1 -0.000000205 0.000003010 0.000000908 37 1 -0.000000320 0.000000539 0.000000106 38 1 -0.000001106 -0.000001892 -0.000000862 39 1 -0.000003408 -0.000004365 -0.000002099 40 1 -0.000002608 -0.000001904 -0.000001190 41 1 -0.000001302 -0.000001271 -0.000000687 42 1 0.000000437 0.000001412 0.000000513 43 1 0.000002122 0.000003425 0.000001504 44 1 0.000002906 0.000001647 0.000001119 45 1 0.000002115 -0.000000020 0.000000428 46 1 -0.000003376 0.000001398 -0.000000245 47 1 -0.000003335 0.000003691 0.000000495 48 1 -0.000002702 0.000002744 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005891 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000050 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 Trust test= 0.00D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00134 0.00220 0.00321 0.00354 0.00660 Eigenvalues --- 0.00867 0.01171 0.01433 0.01692 0.01799 Eigenvalues --- 0.01854 0.01894 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02243 Eigenvalues --- 0.02253 0.02261 0.02272 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02380 0.02537 Eigenvalues --- 0.02702 0.02802 0.02845 0.03876 0.04588 Eigenvalues --- 0.04988 0.05061 0.05443 0.05459 0.05597 Eigenvalues --- 0.05709 0.05956 0.06084 0.06518 0.06912 Eigenvalues --- 0.07711 0.08105 0.08345 0.09630 0.12891 Eigenvalues --- 0.15130 0.15581 0.15900 0.15923 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16017 0.16025 Eigenvalues --- 0.16057 0.16125 0.16201 0.16853 0.17623 Eigenvalues --- 0.19120 0.19382 0.21696 0.22055 0.22271 Eigenvalues --- 0.22851 0.22929 0.23298 0.23890 0.24233 Eigenvalues --- 0.24614 0.24783 0.24999 0.25051 0.25129 Eigenvalues --- 0.25325 0.25714 0.25797 0.26577 0.27396 Eigenvalues --- 0.29591 0.30114 0.30853 0.31546 0.32644 Eigenvalues --- 0.33424 0.34185 0.34683 0.34962 0.35041 Eigenvalues --- 0.35096 0.35235 0.35351 0.35863 0.35952 Eigenvalues --- 0.35961 0.36006 0.36044 0.36075 0.36178 Eigenvalues --- 0.36471 0.36499 0.36609 0.37020 0.38511 Eigenvalues --- 0.39507 0.40826 0.41641 0.42905 0.43093 Eigenvalues --- 0.43488 0.44040 0.46141 0.46351 0.47013 Eigenvalues --- 0.47163 0.47372 0.47673 0.48230 0.48645 Eigenvalues --- 0.48861 0.49544 0.50614 0.52183 0.52933 Eigenvalues --- 0.53631 0.53985 0.54982 0.55916 0.60490 Eigenvalues --- 0.63846 0.67488 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.05341081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34466637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.451668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901589 8.100630 6.703092 2 9 0 -1.707116 11.026007 3.033228 3 9 0 2.316869 9.183267 -0.078993 4 8 0 1.179258 8.317503 4.484292 5 7 0 1.080610 11.284190 4.983503 6 7 0 2.362010 11.070240 5.345072 7 7 0 2.167791 13.017890 4.215789 8 7 0 -0.478477 7.325608 6.511444 9 7 0 3.572301 4.012012 12.032629 10 6 0 2.969854 12.136956 4.863539 11 6 0 0.986175 12.441967 4.309087 12 6 0 0.046472 10.312746 5.238653 13 6 0 0.063909 9.133618 4.236204 14 6 0 -1.255973 8.316080 4.393502 15 6 0 -1.256803 7.085951 3.485344 16 6 0 -1.425143 7.892685 5.822007 17 6 0 -2.169936 7.374405 8.070337 18 6 0 -0.876131 7.028269 7.795043 19 6 0 2.818167 4.523602 11.316162 20 6 0 0.069861 6.386682 8.713201 21 6 0 -0.204503 6.281980 10.080688 22 6 0 0.690255 5.670362 10.936738 23 6 0 1.888766 5.153234 10.434686 24 6 0 2.176315 5.256034 9.071169 25 6 0 1.271809 5.867365 8.223143 26 6 0 0.189267 9.631599 2.808898 27 6 0 1.219450 9.178795 1.991235 28 6 0 1.313068 9.636220 0.689979 29 6 0 0.414726 10.538086 0.151308 30 6 0 -0.614913 11.000296 0.959084 31 6 0 -0.705578 10.541026 2.257577 32 1 0 4.028977 12.287369 4.991065 33 1 0 0.050782 12.814658 3.926123 34 1 0 1.005180 7.864166 5.326159 35 1 0 -2.084651 8.969966 4.122718 36 1 0 -2.727116 7.230661 8.979649 37 1 0 -1.118567 6.692973 10.485049 38 1 0 0.472111 5.595834 11.992034 39 1 0 3.102292 4.855874 8.684588 40 1 0 1.487781 5.941942 7.167910 41 1 0 1.940001 8.476283 2.378037 42 1 0 0.523874 10.870693 -0.869985 43 1 0 -1.342550 11.711179 0.596766 44 1 0 -0.908134 10.830478 5.204922 45 1 0 0.196330 9.918701 6.241034 46 1 0 -0.403677 6.452333 3.719947 47 1 0 -2.170129 6.510827 3.625967 48 1 0 -1.192635 7.383770 2.440333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842779 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650099 4.215773 4.781975 0.000000 5 N 5.380515 3.411986 5.618815 3.010012 0.000000 6 N 6.194213 4.680210 5.743099 3.117275 1.348515 7 N 7.487639 4.514526 5.759488 4.810709 2.185649 8 N 2.551246 5.224988 7.395859 2.800230 4.520589 9 N 9.329094 12.572096 13.229111 9.013395 10.429921 10 C 7.358650 5.143763 5.794764 4.235361 2.076258 11 C 6.300252 3.299482 5.625400 4.132697 1.343206 12 C 3.965994 2.906495 5.891332 2.415214 1.441612 13 C 3.993342 2.857415 4.868185 1.404135 2.493410 14 C 2.844060 3.065548 5.789683 2.436923 3.823270 15 C 3.753504 3.991396 5.465746 2.906718 5.033209 16 C 1.731890 4.204106 7.105636 2.958523 4.299324 17 C 1.712330 6.238659 9.477077 4.996624 5.948193 18 C 2.538659 6.272745 8.765826 4.104609 5.463190 19 C 8.172585 11.461521 12.321256 7.984620 9.424820 20 C 3.975886 7.546065 9.495927 4.779384 6.238417 21 C 4.689340 8.627302 10.862500 6.113738 7.256370 22 C 6.060635 9.843567 11.676160 6.991462 8.191975 23 C 6.749773 10.109472 11.267737 6.776665 8.243611 24 C 6.283679 9.210340 9.958333 5.604120 7.365341 25 C 4.971445 7.900684 9.000712 4.471101 6.314571 26 C 5.202116 2.364523 3.614915 2.348164 2.873056 27 C 6.351929 3.614240 2.343116 2.637949 3.661370 28 C 7.501927 4.067412 1.343168 4.019170 4.604801 29 C 7.737249 3.611889 2.346640 4.928514 4.934590 30 C 6.828659 2.344278 3.602020 4.779489 4.376225 31 C 5.526356 1.356436 4.054412 3.668096 3.342669 32 H 8.276024 6.190875 6.186457 4.912998 3.114369 33 H 6.216921 2.662093 5.862005 4.670055 2.126248 34 H 4.149061 4.755137 5.716312 0.971883 3.437974 35 H 2.842791 2.357293 6.088781 3.348066 4.014407 36 H 2.443357 7.127761 10.550519 6.053859 6.848288 37 H 4.411786 8.640093 11.384322 6.627834 7.495509 38 H 6.754906 10.700281 12.727235 8.017090 9.046942 39 H 7.106430 9.650846 9.805283 5.772644 7.688203 40 H 4.913508 7.290452 7.981929 3.597260 5.785934 41 H 6.502938 4.497981 2.584348 2.245050 3.925729 42 H 8.761196 4.498501 2.586098 5.967964 5.894426 43 H 7.263188 2.557091 4.498704 5.743642 5.029661 44 H 3.697357 2.322253 6.405756 3.345379 2.051824 45 H 3.621599 3.890920 6.706736 2.572183 2.056184 46 H 4.225589 4.805105 5.412146 2.562960 5.210232 47 H 3.539944 4.577398 6.403266 3.901178 5.932554 48 H 4.648174 3.725870 4.679937 3.267339 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842630 6.683924 0.000000 9 N 9.798306 12.007559 7.607378 0.000000 10 C 1.318799 1.356072 6.144563 10.852350 0.000000 11 C 2.201777 1.317803 5.759576 11.722000 2.082169 12 C 2.438614 3.586648 3.289159 9.914072 3.466210 13 C 3.203336 4.417499 2.956315 9.966137 4.225885 14 C 4.645501 5.818999 2.463983 10.009669 5.716436 15 C 5.694643 6.888344 3.133768 10.287148 6.728797 16 C 4.966573 6.461952 1.301183 8.865996 6.184537 17 C 6.451728 8.094586 2.300774 7.744593 7.706029 18 C 5.729349 7.612626 1.376286 6.844230 7.034486 19 C 8.872456 11.090141 6.465634 1.159209 9.981108 20 C 6.207573 8.282569 2.455604 5.378172 7.503034 21 C 7.206974 9.241066 3.728770 4.819447 8.460256 22 C 7.951112 10.066799 4.867135 3.501041 9.159540 23 C 7.819149 10.030221 5.070984 2.586522 8.998822 24 C 6.908204 9.155392 4.228859 3.502372 8.104378 25 C 6.044976 8.245706 2.849541 4.821491 7.312870 26 C 3.636299 4.166636 4.412746 11.318210 4.269663 27 C 4.016370 4.537250 5.171997 11.535213 4.479370 28 C 4.982627 4.959593 6.514447 12.860464 5.139768 29 C 5.572278 5.073723 7.181167 13.918538 5.593763 30 C 5.301306 4.735002 6.659628 13.747445 5.421007 31 C 4.384380 4.269156 5.337216 12.509193 4.779836 32 H 2.094159 2.144465 6.873701 10.875371 1.077325 33 H 3.224622 2.146377 6.090457 12.474097 3.139906 34 H 3.481415 5.398652 1.973876 8.148984 4.725536 35 H 5.067356 5.871764 3.315074 10.915543 6.010546 36 H 7.338373 8.952457 3.340273 7.704741 8.571439 37 H 7.595673 9.492542 4.074246 5.620213 8.829129 38 H 8.816062 10.882657 5.825170 3.481568 9.992019 39 H 7.093570 9.352110 4.862514 3.484593 8.223875 40 H 5.512392 7.697173 2.492319 5.633413 6.773837 41 H 3.963584 4.904631 4.925256 10.761285 4.542999 42 H 6.484249 5.760035 8.249717 14.926883 6.360781 43 H 6.056482 5.208388 7.413722 14.635980 6.081403 44 H 3.281916 3.901854 3.765066 10.638767 4.106363 45 H 2.611314 4.194430 2.693069 8.934692 3.809276 46 H 5.622732 7.068581 2.925860 9.532274 6.708461 47 H 6.654611 7.842659 3.442605 10.482916 7.720384 48 H 5.887535 6.796175 4.133684 11.228780 6.766906 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435267 1.547757 0.000000 14 C 4.696520 2.529292 1.560513 0.000000 15 C 5.864846 3.896771 2.549709 1.529042 0.000000 16 C 5.366502 2.891825 2.504388 1.499503 2.477731 17 C 7.056077 4.643786 4.773412 3.903997 4.683927 18 C 6.702850 4.263111 4.240460 3.656940 4.326862 19 C 10.731067 8.839265 8.886169 8.882834 9.191992 20 C 7.543364 5.242807 5.252542 4.913269 5.438704 21 C 8.524936 6.305186 6.508600 6.130843 6.726980 22 C 9.479872 7.377965 7.568593 7.321309 7.830593 23 C 9.563643 7.550720 7.589119 7.509253 7.869139 24 C 8.702384 6.692888 6.547885 6.559348 6.807080 25 C 7.656814 5.492727 5.293686 5.201157 5.506865 26 C 3.283869 2.527461 1.516873 2.516005 3.004834 27 C 4.009382 3.634205 2.525312 3.555683 3.569900 28 C 4.590971 4.769946 3.793247 4.696682 4.574077 29 C 4.608519 5.105631 4.333818 5.071958 5.082032 30 C 3.983016 4.384616 3.832075 4.405814 4.702777 31 C 3.268685 3.082938 2.547131 3.132969 3.707939 32 H 3.122121 4.452054 5.122277 6.637689 7.567127 33 H 1.077275 2.825299 3.694100 4.707786 5.892550 34 H 4.689462 2.631031 1.919766 2.487346 3.018408 35 H 4.638912 2.755005 2.157770 1.089769 2.154319 36 H 7.922146 5.584540 5.823344 4.937118 5.689476 37 H 8.696170 6.479564 6.811979 6.305577 7.012090 38 H 10.303469 8.248551 8.534368 8.253708 8.807574 39 H 9.009537 7.140726 6.878879 7.027155 7.141924 40 H 7.118624 4.990325 4.561700 4.567500 4.733158 41 H 4.512803 3.891166 2.721138 3.781800 3.657692 42 H 5.431889 6.152615 5.413148 6.115407 6.038541 43 H 4.442786 5.043026 4.676266 5.094056 5.453804 44 H 2.643449 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157136 2.844460 4.210689 46 H 6.176932 4.172756 2.770279 2.157229 1.088271 47 H 6.753320 4.687074 3.498907 2.164192 1.088442 48 H 5.815910 4.236140 2.804643 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222948 1.367306 0.000000 19 C 7.716356 6.598760 5.685023 0.000000 20 C 3.586375 2.530921 1.466135 4.218965 0.000000 21 C 4.713883 3.016261 2.496439 3.708750 1.398663 22 C 5.964403 4.393257 3.764004 2.446842 2.417048 23 C 6.305822 5.195845 4.257714 1.427314 2.791652 24 C 5.520823 4.937516 3.753232 2.447126 2.417366 25 C 4.140160 3.760336 2.478833 3.709945 1.398044 26 C 3.835227 6.192213 5.724861 10.265296 6.738289 27 C 4.829365 7.190218 6.534555 10.544240 7.369008 28 C 6.072514 8.468578 7.878828 11.887807 8.745122 29 C 6.522277 8.910689 8.509513 12.907537 9.521508 30 C 5.827670 8.132348 7.910471 12.688683 9.048795 31 C 4.498516 6.779381 6.559884 11.431717 7.715891 32 H 7.053449 8.487971 7.718841 10.087071 8.021659 33 H 5.477092 7.190441 7.022108 11.446078 8.014696 34 H 2.480554 4.225132 3.214567 7.094112 3.811803 35 H 2.117325 4.258730 4.326277 9.775143 5.691029 36 H 3.479096 1.076086 2.206898 6.598305 2.933662 37 H 4.824651 2.720397 2.721642 4.571083 2.155370 38 H 6.851593 5.052072 4.635123 2.666546 3.396761 39 H 6.157455 5.875090 4.619355 2.667642 3.397032 40 H 3.755261 4.030536 2.676095 4.581442 2.143879 41 H 4.850331 7.106897 6.274655 9.812489 6.928071 42 H 7.579575 9.970456 9.581594 13.930238 10.590087 43 H 6.472315 8.680233 8.600139 13.560173 9.809266 44 H 3.046099 4.663388 4.600711 9.539878 5.745592 45 H 2.628593 3.926704 3.452494 7.857357 4.313093 46 H 2.745298 4.784953 4.142622 8.473652 5.016088 47 H 2.699468 4.527492 4.395835 9.379300 5.559938 48 H 3.427648 5.714205 5.375822 10.151228 6.475875 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015855 9.055615 9.005370 7.893666 6.682469 27 C 8.709675 9.623470 9.377899 8.150406 7.057265 28 C 10.086593 11.005090 10.741876 9.496082 8.423451 29 C 10.820835 11.836222 11.701166 10.515094 9.365081 30 C 10.277869 11.387064 11.412430 10.324409 9.092483 31 C 8.921414 10.049854 10.130352 9.091837 7.832059 32 H 8.938194 9.501731 9.225475 8.337822 7.698360 33 H 8.978848 10.029886 10.219442 9.387342 8.259549 34 H 5.154822 6.032459 5.850378 4.711583 3.528572 35 H 6.801296 8.063396 8.378330 7.512409 6.140475 36 H 2.911333 4.235936 5.266802 5.286886 4.292117 37 H 1.080711 2.126404 3.378962 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862352 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384475 2.137041 1.079686 41 H 8.291242 9.093208 8.715209 7.431276 6.435697 42 H 11.895548 12.902319 12.741579 11.536096 10.405656 43 H 10.987090 12.146555 12.256946 11.219039 9.957242 44 H 6.705000 7.876253 8.210005 7.452256 6.204377 45 H 5.303711 6.351534 6.569683 5.802626 4.636673 46 H 6.366138 7.340997 7.213229 6.059956 4.840270 47 H 6.751257 7.895286 8.042160 7.079287 5.778841 48 H 7.782376 8.869607 8.853248 7.735960 6.466363 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153478 5.153218 5.736208 6.288564 6.283243 33 H 3.376274 4.281247 4.708339 4.423173 3.540957 34 H 3.182159 3.591083 4.972840 5.854705 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235189 8.258846 9.530395 9.937295 9.110489 37 H 8.322815 9.153716 10.512799 11.132030 10.466647 38 H 10.034809 10.649512 12.031973 12.830898 12.333524 39 H 8.112767 8.187412 9.485083 10.598463 10.547746 40 H 5.856679 6.111234 7.459344 8.456281 8.279963 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862817 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259337 45 H 3.444131 4.433399 5.669313 6.125039 5.452243 46 H 3.359959 3.613389 4.718586 5.486196 5.324561 47 H 3.996695 4.612987 5.524561 5.913844 5.448513 48 H 2.664250 3.040058 3.796817 4.215798 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739136 0.000000 33 H 2.919850 4.151888 0.000000 34 H 4.416839 5.368459 5.232432 0.000000 35 H 2.801576 7.009682 4.402315 3.495443 0.000000 36 H 7.760888 9.334018 8.027195 5.261117 5.198819 37 H 9.092270 9.379677 9.047757 5.700539 6.826219 38 H 10.981873 10.317050 10.832721 7.061401 8.935767 39 H 9.387614 8.350328 9.762015 4.972599 8.039949 40 H 7.076283 7.173617 7.733587 2.705531 5.586089 41 H 3.358089 5.071106 4.978676 3.152776 4.414233 42 H 3.376667 6.974570 5.196679 6.903844 5.945103 43 H 2.129151 6.963847 3.774077 6.532879 4.527395 44 H 2.968443 5.152022 2.547904 3.531923 2.452930 45 H 4.131424 4.675703 3.710332 2.390052 3.254264 46 H 4.352824 7.437191 6.381866 2.560873 3.053911 47 H 4.501100 8.582589 6.690352 3.847696 2.510265 48 H 3.199826 7.603732 5.766125 3.659120 2.478332 36 37 38 39 40 36 H 0.000000 37 H 2.267767 0.000000 38 H 4.688515 2.450505 0.000000 39 H 6.301481 4.942898 4.290057 0.000000 40 H 4.765349 4.284917 4.942019 2.467083 0.000000 41 H 8.180148 8.846393 10.143009 7.364161 5.437855 42 H 10.992454 12.210150 13.901739 11.580853 9.477840 43 H 9.605457 11.091019 13.059195 11.496291 9.191018 44 H 5.524124 6.711406 8.681674 7.992965 5.787186 45 H 4.824117 5.490532 7.199808 6.328332 4.282705 46 H 5.802467 6.807024 8.362297 6.283960 3.965673 47 H 5.430497 6.941610 8.820981 7.491791 5.123406 48 H 6.718684 8.074660 9.859162 7.989203 5.622587 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241535 4.711630 0.000000 45 H 4.477020 7.181934 6.118733 1.767684 0.000000 46 H 3.374896 6.438146 6.187989 4.650568 4.328002 47 H 4.723718 6.817600 6.074917 4.769184 4.904315 48 H 3.318263 5.105217 4.706133 4.427605 4.774979 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189796327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791369347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000009 -0.000030 0.000033 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3094 1577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 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 -0.000000101 0.000004148 0.000001374 2 9 0.000002107 0.000003274 0.000001567 3 9 -0.000001683 -0.000001001 -0.000000456 4 8 -0.000000452 -0.000000906 -0.000000293 5 7 0.000002929 -0.000001124 0.000001146 6 7 0.000003427 -0.000002700 -0.000000603 7 7 0.000005171 -0.000002044 0.000000698 8 7 -0.000001000 0.000000790 0.000000030 9 7 -0.000003130 -0.000005873 -0.000002590 10 6 0.000004236 -0.000002924 -0.000000012 11 6 0.000004878 -0.000000886 -0.000000084 12 6 0.000002378 0.000000721 0.000000691 13 6 0.000000103 0.000000601 0.000000602 14 6 -0.000000461 0.000002518 0.000000534 15 6 -0.000002795 0.000002501 0.000000233 16 6 -0.000000868 0.000001900 0.000000823 17 6 -0.000000482 0.000002443 0.000000719 18 6 -0.000000879 0.000001068 -0.000000102 19 6 -0.000002637 -0.000004795 -0.000001846 20 6 -0.000001502 -0.000000500 -0.000000386 21 6 -0.000001023 -0.000000462 -0.000000296 22 6 -0.000001791 -0.000001698 -0.000000850 23 6 -0.000002111 -0.000003389 -0.000001460 24 6 -0.000002869 -0.000003195 -0.000002021 25 6 -0.000002091 -0.000002062 -0.000001200 26 6 0.000000555 0.000000714 0.000000394 27 6 -0.000000440 -0.000000390 -0.000000203 28 6 -0.000000334 0.000000007 -0.000000561 29 6 0.000000542 0.000001191 0.000000593 30 6 0.000001297 0.000002459 0.000001034 31 6 0.000001044 0.000002368 0.000000663 32 1 0.000004642 -0.000004672 -0.000000496 33 1 0.000004875 0.000001000 0.000001249 34 1 -0.000000975 -0.000000744 -0.000000592 35 1 -0.000000026 0.000003447 0.000001041 36 1 -0.000000209 0.000002903 0.000000938 37 1 -0.000000233 0.000000565 0.000000113 38 1 -0.000001094 -0.000001886 -0.000000720 39 1 -0.000003304 -0.000004446 -0.000002104 40 1 -0.000002631 -0.000001955 -0.000001076 41 1 -0.000001385 -0.000001193 -0.000000586 42 1 0.000000463 0.000001392 0.000000539 43 1 0.000002085 0.000003427 0.000001547 44 1 0.000002831 0.000001648 0.000001166 45 1 0.000002128 -0.000000130 0.000000365 46 1 -0.000003310 0.000001420 -0.000000232 47 1 -0.000003259 0.000003784 0.000000514 48 1 -0.000002618 0.000002687 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000002049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000102 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= 5.18D-11 DEPred=-3.45D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00210 0.00282 0.00352 0.00657 Eigenvalues --- 0.00862 0.01170 0.01431 0.01691 0.01799 Eigenvalues --- 0.01851 0.01891 0.01944 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02326 0.02380 0.02523 Eigenvalues --- 0.02680 0.02792 0.02854 0.03878 0.04586 Eigenvalues --- 0.04949 0.05039 0.05427 0.05453 0.05596 Eigenvalues --- 0.05709 0.05974 0.05986 0.06519 0.06831 Eigenvalues --- 0.07657 0.07880 0.08332 0.09633 0.12883 Eigenvalues --- 0.15056 0.15548 0.15897 0.15916 0.15998 Eigenvalues --- 0.16000 0.16003 0.16008 0.16017 0.16024 Eigenvalues --- 0.16047 0.16115 0.16195 0.16864 0.17629 Eigenvalues --- 0.19113 0.19398 0.21573 0.22052 0.22299 Eigenvalues --- 0.22836 0.22903 0.23208 0.23891 0.24231 Eigenvalues --- 0.24605 0.24775 0.24994 0.25042 0.25090 Eigenvalues --- 0.25229 0.25696 0.25794 0.26424 0.27458 Eigenvalues --- 0.29606 0.30055 0.30840 0.31582 0.32576 Eigenvalues --- 0.33502 0.34251 0.34636 0.34960 0.35043 Eigenvalues --- 0.35091 0.35206 0.35354 0.35859 0.35952 Eigenvalues --- 0.35975 0.36005 0.36042 0.36073 0.36172 Eigenvalues --- 0.36457 0.36495 0.36618 0.37020 0.38558 Eigenvalues --- 0.39507 0.40778 0.41616 0.42897 0.43130 Eigenvalues --- 0.43447 0.44039 0.46144 0.46346 0.47048 Eigenvalues --- 0.47180 0.47414 0.47718 0.48224 0.48541 Eigenvalues --- 0.48862 0.49574 0.50464 0.52143 0.52855 Eigenvalues --- 0.53546 0.54004 0.54937 0.55924 0.60498 Eigenvalues --- 0.63792 0.67508 1.28767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.46953622D-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: 0.39118 0.60882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 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0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.335559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901570 8.100677 6.703111 2 9 0 -1.707134 11.025988 3.033205 3 9 0 2.316895 9.183272 -0.078975 4 8 0 1.179265 8.317531 4.484311 5 7 0 1.080584 11.284212 4.983507 6 7 0 2.361977 11.070284 5.345114 7 7 0 2.167767 13.017906 4.215783 8 7 0 -0.478477 7.325602 6.511442 9 7 0 3.572290 4.011948 12.032597 10 6 0 2.969822 12.136996 4.863576 11 6 0 0.986156 12.441972 4.309059 12 6 0 0.046449 10.312764 5.238650 13 6 0 0.063908 9.133630 4.236209 14 6 0 -1.255966 8.316078 4.393503 15 6 0 -1.256774 7.085940 3.485356 16 6 0 -1.425139 7.892692 5.822011 17 6 0 -2.169918 7.374447 8.070353 18 6 0 -0.876123 7.028283 7.795047 19 6 0 2.818159 4.523552 11.316138 20 6 0 0.069865 6.386680 8.713200 21 6 0 -0.204469 6.282025 10.080696 22 6 0 0.690284 5.670391 10.936739 23 6 0 1.888762 5.153201 10.434669 24 6 0 2.176282 5.255955 9.071142 25 6 0 1.271779 5.867303 8.223124 26 6 0 0.189269 9.631602 2.808900 27 6 0 1.219463 9.178803 1.991247 28 6 0 1.313084 9.636219 0.689987 29 6 0 0.414735 10.538070 0.151303 30 6 0 -0.614916 11.000274 0.959069 31 6 0 -0.705584 10.541013 2.257564 32 1 0 4.028940 12.287423 4.991128 33 1 0 0.050769 12.814646 3.926062 34 1 0 1.005182 7.864186 5.326172 35 1 0 -2.084650 8.969951 4.122708 36 1 0 -2.727091 7.230716 8.979671 37 1 0 -1.118506 6.693068 10.485068 38 1 0 0.472164 5.595899 11.992042 39 1 0 3.102232 4.855747 8.684549 40 1 0 1.487728 5.941844 7.167883 41 1 0 1.940019 8.476303 2.378060 42 1 0 0.523886 10.870669 -0.869992 43 1 0 -1.342559 11.711145 0.596740 44 1 0 -0.908160 10.830488 5.204906 45 1 0 0.196300 9.918725 6.241035 46 1 0 -0.403644 6.452334 3.719973 47 1 0 -2.170095 6.510809 3.625975 48 1 0 -1.192598 7.383751 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380472 3.411997 5.618820 3.010005 0.000000 6 N 6.194162 4.680229 5.743134 3.117280 1.348515 7 N 7.487598 4.514542 5.759479 4.810693 2.185649 8 N 2.551246 5.224997 7.395853 2.800231 4.520603 9 N 9.329093 12.572117 13.229088 9.013392 10.429961 10 C 7.358601 5.143784 5.794791 4.235357 2.076258 11 C 6.300218 3.299489 5.625374 4.132677 1.343207 12 C 3.965954 2.906498 5.891333 2.415213 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789682 2.436925 3.823270 15 C 3.753531 3.991396 5.465744 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238653 9.477071 4.996613 5.948163 18 C 2.538659 6.272748 8.765818 4.104603 5.463186 19 C 8.172585 11.461541 12.321235 7.984617 9.424856 20 C 3.975886 7.546075 9.495915 4.779378 6.238428 21 C 4.689342 8.627300 10.862477 6.113716 7.256347 22 C 6.060636 9.843571 11.676135 6.991443 8.191965 23 C 6.749772 10.109489 11.267718 6.776661 8.243641 24 C 6.283677 9.210368 9.958325 5.604133 7.365406 25 C 4.971443 7.900710 9.000709 4.471118 6.314632 26 C 5.202105 2.364523 3.614915 2.348164 2.873061 27 C 6.351923 3.614240 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737244 3.611890 2.346640 4.928514 4.934600 30 C 6.828650 2.344278 3.602020 4.779490 4.376236 31 C 5.526344 1.356436 4.054412 3.668096 3.342679 32 H 8.275971 6.190899 6.186502 4.912998 3.114370 33 H 6.216897 2.662088 5.861956 4.670031 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014410 36 H 2.443359 7.127753 10.550514 6.053846 6.848251 37 H 4.411789 8.640078 11.384292 6.627799 7.495451 38 H 6.754908 10.700279 12.727204 8.017063 9.046914 39 H 7.106427 9.650884 9.805282 5.772672 7.688298 40 H 4.913503 7.290488 7.981937 3.597304 5.786032 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263178 2.557091 4.498704 5.743642 5.029674 44 H 3.697319 2.322254 6.405755 3.345379 2.051825 45 H 3.621548 3.890921 6.706738 2.572182 2.056183 46 H 4.225610 4.805106 5.412148 2.562961 5.210229 47 H 3.539986 4.577396 6.403264 3.901180 5.932553 48 H 4.648200 3.725872 4.679933 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683935 0.000000 9 N 9.798335 12.007603 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852384 0.000000 11 C 2.201777 1.317803 5.759591 11.722048 2.082169 12 C 2.438614 3.586647 3.289177 9.914108 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694651 6.888340 3.133749 10.287109 6.728802 16 C 4.966564 6.461947 1.301183 8.865994 6.184529 17 C 6.451683 8.094557 2.300774 7.744593 7.705987 18 C 5.729331 7.612621 1.376286 6.844230 7.034471 19 C 8.872481 11.090180 6.465631 1.159209 9.981137 20 C 6.207570 8.282579 2.455603 5.378172 7.503032 21 C 7.206927 9.241039 3.728767 4.819448 8.460210 22 C 7.951079 10.066786 4.867132 3.501042 9.159508 23 C 7.819167 10.030253 5.070981 2.586522 8.998842 24 C 6.908269 9.155461 4.228859 3.502371 8.104446 25 C 6.045038 8.245769 2.849541 4.821491 7.312932 26 C 3.636323 4.166633 4.412748 11.318212 4.269680 27 C 4.016399 4.537241 5.171994 11.535203 4.479390 28 C 4.982662 4.959589 6.514444 12.860452 5.139796 29 C 5.572313 5.073727 7.181166 13.918532 5.593795 30 C 5.301338 4.735013 6.659630 13.747451 5.421039 31 C 4.384407 4.269165 5.337221 12.509203 4.779861 32 H 2.094159 2.144465 6.873706 10.875398 1.077325 33 H 3.224622 2.146377 6.090476 12.474153 3.139906 34 H 3.481424 5.398648 1.973875 8.148982 4.725539 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338317 8.952421 3.340273 7.704740 8.571386 37 H 7.595585 9.492477 4.074241 5.620215 8.829041 38 H 8.816004 10.882622 5.825166 3.481569 9.991961 39 H 7.093678 9.352215 4.862515 3.484591 8.223986 40 H 5.512503 7.697272 2.492320 5.633412 6.773946 41 H 3.963608 4.904615 4.925250 10.761266 4.543011 42 H 6.484286 5.760041 8.249715 14.926875 6.360816 43 H 6.056513 5.208406 7.413726 14.635990 6.081437 44 H 3.281914 3.901858 3.765089 10.638810 4.106363 45 H 2.611305 4.194431 2.693090 8.934736 3.809271 46 H 5.622739 7.068572 2.925833 9.532222 6.708463 47 H 6.654617 7.842655 3.442584 10.482871 7.720388 48 H 5.887548 6.796172 4.133667 11.228738 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056058 4.643763 4.773402 3.903998 4.683937 18 C 6.702853 4.263113 4.240457 3.656938 4.326853 19 C 10.731112 8.839299 8.886175 8.882827 9.191956 20 C 7.543381 5.242822 5.252543 4.913266 5.438684 21 C 8.524923 6.305174 6.508587 6.130838 6.726971 22 C 9.479873 7.377965 7.568584 7.321303 7.830576 23 C 9.563680 7.550750 7.589125 7.509247 7.869106 24 C 8.702452 6.692944 6.547905 6.559343 6.807035 25 C 7.656876 5.492781 5.293707 5.201153 5.506823 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555683 3.569900 28 C 4.590949 4.769948 3.793247 4.696682 4.574077 29 C 4.608503 5.105633 4.333819 5.071957 5.082032 30 C 3.983009 4.384619 3.832076 4.405813 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122285 6.637694 7.567136 33 H 1.077275 2.825299 3.694082 4.707778 5.892534 34 H 4.689457 2.631038 1.919767 2.487341 3.018396 35 H 4.638913 2.755006 2.157770 1.089769 2.154319 36 H 7.922122 5.584513 5.823331 4.937120 5.689490 37 H 8.696125 6.479524 6.811952 6.305570 7.012092 38 H 10.303452 8.248537 8.534352 8.253702 8.807563 39 H 9.009633 7.140802 6.878911 7.027151 7.141870 40 H 7.118715 4.990407 4.561740 4.567497 4.733102 41 H 4.512775 3.891165 2.721138 3.781800 3.657691 42 H 5.431874 6.152617 5.413148 6.115406 6.038541 43 H 4.442785 5.043029 4.676267 5.094055 5.453804 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176919 4.172754 2.770279 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713882 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520821 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072513 8.468572 7.878822 11.887795 8.745115 29 C 6.522276 8.910684 8.509509 12.907533 9.521504 30 C 5.827669 8.132344 7.910470 12.688688 9.048796 31 C 4.498515 6.779375 6.559884 11.431726 7.715895 32 H 7.053439 8.487921 7.718819 10.087092 8.021650 33 H 5.477093 7.190436 7.022120 11.446130 8.014723 34 H 2.480550 4.225119 3.214559 7.094111 3.811797 35 H 2.117326 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824648 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755259 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812472 6.928059 42 H 7.579574 9.970452 9.581590 13.930231 10.590083 43 H 6.472315 8.680229 8.600139 13.560183 9.809271 44 H 3.046101 4.663372 4.600720 9.539919 5.745614 45 H 2.628584 3.926671 3.452493 7.857398 4.313111 46 H 2.745296 4.784958 4.142606 8.473602 5.016058 47 H 2.699470 4.527512 4.395828 9.379257 5.559917 48 H 3.427649 5.714216 5.375814 10.151189 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055605 9.005371 7.893680 6.682484 27 C 8.709655 9.623451 9.377890 8.150409 7.057270 28 C 10.086574 11.005071 10.741865 9.496082 8.423454 29 C 10.820821 11.836209 11.701161 10.515099 9.365088 30 C 10.277860 11.387058 11.412434 10.324423 9.092497 31 C 8.921406 10.049850 10.130360 9.091855 7.832077 32 H 8.938135 9.501685 9.225488 8.337889 7.698420 33 H 8.978852 10.029902 10.219487 9.387409 8.259611 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801297 8.063397 8.378331 7.512410 6.140477 36 H 2.911338 4.235939 5.266801 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291217 9.093182 8.715193 7.431273 6.435697 42 H 11.895533 12.902305 12.741573 11.536099 10.405660 43 H 10.987084 12.146553 12.256954 11.219056 9.957258 44 H 6.704999 7.876264 8.210042 7.452314 6.204433 45 H 5.303697 6.351535 6.569719 5.802694 4.636740 46 H 6.366119 7.340969 7.213184 6.059897 4.840214 47 H 6.751255 7.895273 8.042122 7.079230 5.778787 48 H 7.782364 8.869588 8.853213 7.735914 6.466323 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153502 5.153249 5.736250 6.288611 6.283284 33 H 3.376241 4.281204 4.708292 4.423129 3.540923 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235180 8.258838 9.530389 9.937290 9.110483 37 H 8.322789 9.153687 10.512772 11.132006 10.466627 38 H 10.034791 10.649487 12.031948 12.830878 12.333511 39 H 8.112792 8.187425 9.485092 10.598476 10.547769 40 H 5.856709 6.111255 7.459359 8.456299 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452245 46 H 3.359961 3.613392 4.718589 5.486199 5.324563 47 H 3.996694 4.612985 5.524559 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739168 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368463 5.232424 0.000000 35 H 2.801574 7.009691 4.402314 3.495440 0.000000 36 H 7.760881 9.333955 8.027188 5.261103 5.198823 37 H 9.092250 9.379573 9.047733 5.700507 6.826219 38 H 10.981862 10.316974 10.832724 7.061378 8.935768 39 H 9.387643 8.350446 9.762104 4.972627 8.039951 40 H 7.076313 7.173729 7.733670 2.705577 5.586090 41 H 3.358089 5.071129 4.978633 3.152772 4.414232 42 H 3.376666 6.974620 5.196635 6.903842 5.945102 43 H 2.129151 6.963890 3.774052 6.532879 4.527394 44 H 2.968444 5.152021 2.547915 3.531930 2.452933 45 H 4.131425 4.675695 3.710341 2.390062 3.254261 46 H 4.352826 7.437197 6.381847 2.560857 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199827 7.603747 5.766103 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688522 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284917 4.942020 2.467084 0.000000 41 H 8.180139 8.846360 10.142977 7.364168 5.437872 42 H 10.992451 12.210127 13.901719 11.580863 9.477855 43 H 9.605452 11.091003 13.059187 11.496317 9.191044 44 H 5.524103 6.711379 8.681672 7.993040 5.787262 45 H 4.824079 5.490483 7.199792 6.328423 4.282805 46 H 5.802475 6.807018 8.362275 6.283890 3.965598 47 H 5.430523 6.941629 8.820979 7.491717 5.123329 48 H 6.718699 8.074661 9.859149 7.989147 5.622533 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118735 1.767684 0.000000 46 H 3.374898 6.438149 6.187991 4.650569 4.327996 47 H 4.723717 6.817598 6.074914 4.769186 4.904310 48 H 3.318259 5.105216 4.706134 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190014621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791587575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000017 0.000018 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000123 0.000003877 0.000001224 2 9 0.000002159 0.000003281 0.000001528 3 9 -0.000001510 -0.000001060 -0.000000569 4 8 -0.000000662 -0.000000839 -0.000000376 5 7 0.000003456 -0.000000943 0.000000558 6 7 0.000003262 -0.000002531 -0.000000245 7 7 0.000005314 -0.000001969 0.000000451 8 7 -0.000001134 0.000000790 0.000000081 9 7 -0.000003149 -0.000005841 -0.000002533 10 6 0.000004301 -0.000003337 -0.000000098 11 6 0.000004553 -0.000000484 0.000000663 12 6 0.000002264 0.000000442 0.000000592 13 6 0.000000281 0.000000588 0.000000345 14 6 -0.000000707 0.000002336 0.000000569 15 6 -0.000002670 0.000002561 0.000000288 16 6 -0.000000558 0.000002078 0.000000660 17 6 -0.000000433 0.000002529 0.000000749 18 6 -0.000000870 0.000000970 -0.000000093 19 6 -0.000002564 -0.000004848 -0.000001908 20 6 -0.000001418 -0.000000528 -0.000000406 21 6 -0.000001025 -0.000000485 -0.000000427 22 6 -0.000001543 -0.000001841 -0.000000858 23 6 -0.000002314 -0.000003281 -0.000001553 24 6 -0.000002725 -0.000003278 -0.000001745 25 6 -0.000002319 -0.000001905 -0.000001111 26 6 0.000000441 0.000000779 0.000000397 27 6 -0.000000496 -0.000000258 -0.000000298 28 6 -0.000000479 -0.000000027 -0.000000143 29 6 0.000000466 0.000001241 0.000000517 30 6 0.000001367 0.000002428 0.000000914 31 6 0.000001165 0.000002272 0.000000938 32 1 0.000004638 -0.000004621 -0.000000531 33 1 0.000004823 0.000000812 0.000001215 34 1 -0.000000918 -0.000000803 -0.000000478 35 1 0.000000007 0.000003476 0.000001085 36 1 -0.000000221 0.000002993 0.000000924 37 1 -0.000000281 0.000000550 0.000000112 38 1 -0.000001083 -0.000001901 -0.000000777 39 1 -0.000003364 -0.000004408 -0.000002078 40 1 -0.000002627 -0.000001926 -0.000001110 41 1 -0.000001345 -0.000001242 -0.000000655 42 1 0.000000424 0.000001410 0.000000550 43 1 0.000002098 0.000003432 0.000001533 44 1 0.000002790 0.000001689 0.000001108 45 1 0.000002107 -0.000000042 0.000000423 46 1 -0.000003360 0.000001399 -0.000000236 47 1 -0.000003330 0.000003712 0.000000499 48 1 -0.000002687 0.000002754 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000036 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 3.18D-12 DEPred=-5.34D-11 R=-5.97D-02 Trust test=-5.97D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00217 0.00299 0.00350 0.00658 Eigenvalues --- 0.00865 0.01170 0.01429 0.01692 0.01799 Eigenvalues --- 0.01854 0.01894 0.01943 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02326 0.02381 0.02534 Eigenvalues --- 0.02698 0.02794 0.02848 0.03878 0.04588 Eigenvalues --- 0.04970 0.05054 0.05446 0.05455 0.05596 Eigenvalues --- 0.05709 0.05962 0.06148 0.06515 0.06912 Eigenvalues --- 0.07707 0.08066 0.08364 0.09642 0.12890 Eigenvalues --- 0.15141 0.15587 0.15903 0.15923 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16017 0.16027 Eigenvalues --- 0.16050 0.16117 0.16202 0.16877 0.17636 Eigenvalues --- 0.19134 0.19375 0.21634 0.22055 0.22292 Eigenvalues --- 0.22857 0.22929 0.23286 0.23890 0.24234 Eigenvalues --- 0.24607 0.24786 0.24999 0.25033 0.25109 Eigenvalues --- 0.25350 0.25711 0.25788 0.26496 0.27442 Eigenvalues --- 0.29617 0.30111 0.30856 0.31709 0.32647 Eigenvalues --- 0.33435 0.34149 0.34696 0.34962 0.35043 Eigenvalues --- 0.35096 0.35239 0.35352 0.35862 0.35952 Eigenvalues --- 0.35982 0.36009 0.36046 0.36075 0.36175 Eigenvalues --- 0.36458 0.36498 0.36617 0.37002 0.38498 Eigenvalues --- 0.39497 0.40738 0.41674 0.42923 0.43171 Eigenvalues --- 0.43447 0.44083 0.46144 0.46373 0.47072 Eigenvalues --- 0.47246 0.47438 0.47794 0.48236 0.48588 Eigenvalues --- 0.48885 0.49600 0.50516 0.52181 0.52871 Eigenvalues --- 0.53527 0.54034 0.54979 0.55951 0.60490 Eigenvalues --- 0.63906 0.67465 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-9.10920103D-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: 0.87885 0.12115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 -0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 -0.00000 0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 -0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 0.00000 -0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 -0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 0.00000 0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 -0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 -0.00000 0.00000 1.92935 A43 2.10614 0.00000 -0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 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2.07445 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 -0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A79 2.12216 0.00000 -0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 -0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D3 0.00541 0.00000 -0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 -0.00000 0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 -0.00000 -0.00000 -0.00000 1.22897 D6 -0.86699 -0.00000 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0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.556687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100669 6.703108 2 9 0 -1.707131 11.025991 3.033208 3 9 0 2.316893 9.183273 -0.078977 4 8 0 1.179264 8.317526 4.484308 5 7 0 1.080587 11.284208 4.983507 6 7 0 2.361982 11.070276 5.345105 7 7 0 2.167768 13.017904 4.215785 8 7 0 -0.478478 7.325602 6.511442 9 7 0 3.572293 4.011961 12.032602 10 6 0 2.969826 12.136990 4.863569 11 6 0 0.986157 12.441971 4.309065 12 6 0 0.046453 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255968 8.316077 4.393503 15 6 0 -1.256778 7.085941 3.485353 16 6 0 -1.425140 7.892690 5.822010 17 6 0 -2.169921 7.374439 8.070350 18 6 0 -0.876125 7.028280 7.795046 19 6 0 2.818161 4.523561 11.316142 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204472 6.282024 10.080695 22 6 0 0.690282 5.670392 10.936739 23 6 0 1.888763 5.153207 10.434671 24 6 0 2.176284 5.255963 9.071145 25 6 0 1.271781 5.867307 8.223125 26 6 0 0.189269 9.631601 2.808900 27 6 0 1.219461 9.178802 1.991245 28 6 0 1.313083 9.636221 0.689987 29 6 0 0.414736 10.538074 0.151305 30 6 0 -0.614914 11.000278 0.959072 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028945 12.287415 4.991116 33 1 0 0.050768 12.814649 3.926076 34 1 0 1.005181 7.864181 5.326169 35 1 0 -2.084650 8.969952 4.122709 36 1 0 -2.727095 7.230706 8.979667 37 1 0 -1.118511 6.693063 10.485066 38 1 0 0.472160 5.595899 11.992042 39 1 0 3.102237 4.855759 8.684553 40 1 0 1.487731 5.941850 7.167885 41 1 0 1.940017 8.476301 2.378057 42 1 0 0.523887 10.870676 -0.869989 43 1 0 -1.342556 11.711152 0.596745 44 1 0 -0.908157 10.830485 5.204910 45 1 0 0.196305 9.918719 6.241035 46 1 0 -0.403649 6.452333 3.719969 47 1 0 -2.170100 6.510811 3.625972 48 1 0 -1.192602 7.383753 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380478 3.411995 5.618818 3.010007 0.000000 6 N 6.194170 4.680225 5.743124 3.117279 1.348515 7 N 7.487603 4.514538 5.759481 4.810697 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520601 9 N 9.329094 12.572113 13.229090 9.013391 10.429953 10 C 7.358608 5.143779 5.794784 4.235358 2.076258 11 C 6.300221 3.299487 5.625379 4.132681 1.343207 12 C 3.965960 2.906498 5.891332 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753528 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204106 7.105635 2.958522 4.299319 17 C 1.712331 6.238654 9.477072 4.996614 5.948167 18 C 2.538659 6.272747 8.765819 4.104603 5.463186 19 C 8.172585 11.461537 12.321238 7.984617 9.424849 20 C 3.975886 7.546072 9.495916 4.779378 6.238425 21 C 4.689341 8.627298 10.862479 6.113717 7.256345 22 C 6.060636 9.843568 11.676137 6.991444 8.191962 23 C 6.749772 10.109485 11.267720 6.776660 8.243635 24 C 6.283677 9.210365 9.958326 5.604132 7.365397 25 C 4.971443 7.900707 9.000710 4.471117 6.314625 26 C 5.202107 2.364523 3.614915 2.348165 2.873060 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828652 2.344278 3.602020 4.779490 4.376233 31 C 5.526346 1.356437 4.054412 3.668097 3.342677 32 H 8.275979 6.190893 6.186490 4.912999 3.114369 33 H 6.216899 2.662089 5.861967 4.670036 2.126249 34 H 4.149050 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127755 10.550515 6.053848 6.848257 37 H 4.411788 8.640076 11.384293 6.627801 7.495452 38 H 6.754908 10.700276 12.727206 8.017064 9.046912 39 H 7.106428 9.650880 9.805284 5.772670 7.688288 40 H 4.913503 7.290486 7.981938 3.597301 5.786023 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498502 2.586097 5.967964 5.894433 43 H 7.263181 2.557091 4.498704 5.743642 5.029671 44 H 3.697323 2.322255 6.405756 3.345379 2.051825 45 H 3.621556 3.890921 6.706737 2.572182 2.056183 46 H 4.225607 4.805106 5.412150 2.562961 5.210230 47 H 3.539981 4.577396 6.403265 3.901179 5.932553 48 H 4.648198 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683934 0.000000 9 N 9.798330 12.007595 7.607376 0.000000 10 C 1.318799 1.356072 6.144570 10.852378 0.000000 11 C 2.201777 1.317803 5.759588 11.722039 2.082169 12 C 2.438614 3.586648 3.289174 9.914101 3.466210 13 C 3.203343 4.417495 2.956319 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694649 6.888341 3.133752 10.287115 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451690 8.094561 2.300774 7.744593 7.705993 18 C 5.729335 7.612621 1.376286 6.844230 7.034473 19 C 8.872477 11.090173 6.465632 1.159209 9.981132 20 C 6.207570 8.282576 2.455603 5.378172 7.503033 21 C 7.206931 9.241038 3.728767 4.819448 8.460213 22 C 7.951081 10.066783 4.867132 3.501042 9.159509 23 C 7.819164 10.030247 5.070982 2.586522 8.998839 24 C 6.908263 9.155454 4.228859 3.502372 8.104440 25 C 6.045032 8.245763 2.849542 4.821491 7.312927 26 C 3.636317 4.166634 4.412747 11.318211 4.269676 27 C 4.016391 4.537242 5.171994 11.535203 4.479385 28 C 4.982653 4.959589 6.514444 12.860453 5.139789 29 C 5.572303 5.073725 7.181166 13.918532 5.593787 30 C 5.301330 4.735010 6.659630 13.747449 5.421030 31 C 4.384400 4.269163 5.337220 12.509200 4.779855 32 H 2.094159 2.144465 6.873706 10.875394 1.077325 33 H 3.224622 2.146377 6.090472 12.474142 3.139906 34 H 3.481423 5.398650 1.973874 8.148982 4.725539 35 H 5.067361 5.871767 3.315076 10.915544 6.010552 36 H 7.338327 8.952426 3.340273 7.704740 8.571394 37 H 7.595592 9.492478 4.074241 5.620215 8.829047 38 H 8.816008 10.882620 5.825166 3.481569 9.991963 39 H 7.093667 9.352205 4.862515 3.484592 8.223976 40 H 5.512494 7.697265 2.492321 5.633413 6.773938 41 H 3.963601 4.904618 4.925250 10.761268 4.543008 42 H 6.484276 5.760038 8.249716 14.926875 6.360806 43 H 6.056505 5.208401 7.413726 14.635987 6.081428 44 H 3.281914 3.901857 3.765084 10.638801 4.106363 45 H 2.611308 4.194431 2.693086 8.934727 3.809272 46 H 5.622737 7.068574 2.925836 9.532229 6.708463 47 H 6.654615 7.842656 3.442587 10.482879 7.720387 48 H 5.887544 6.796172 4.133669 11.228744 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643766 4.773403 3.903998 4.683936 18 C 6.702851 4.263111 4.240457 3.656938 4.326855 19 C 10.731103 8.839292 8.886173 8.882828 9.191962 20 C 7.543377 5.242818 5.252542 4.913266 5.438687 21 C 8.524920 6.305172 6.508586 6.130838 6.726973 22 C 9.479867 7.377961 7.568583 7.321303 7.830579 23 C 9.563672 7.550743 7.589123 7.509247 7.869111 24 C 8.702444 6.692936 6.547903 6.559344 6.807041 25 C 7.656870 5.492774 5.293705 5.201153 5.506829 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634206 2.525313 3.555683 3.569900 28 C 4.590953 4.769947 3.793247 4.696683 4.574077 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567134 33 H 1.077275 2.825300 3.694086 4.707780 5.892538 34 H 4.689459 2.631037 1.919766 2.487342 3.018397 35 H 4.638912 2.755006 2.157771 1.089769 2.154319 36 H 7.922124 5.584517 5.823333 4.937120 5.689488 37 H 8.696123 6.479523 6.811952 6.305570 7.012093 38 H 10.303447 8.248533 8.534351 8.253702 8.807565 39 H 9.009623 7.140793 6.878908 7.027152 7.141877 40 H 7.118708 4.990399 4.561737 4.567498 4.733109 41 H 4.512780 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094056 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844457 4.210685 46 H 6.176921 4.172754 2.770279 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369002 28 C 6.072514 8.468573 7.878823 11.887796 8.745115 29 C 6.522276 8.910685 8.509509 12.907532 9.521504 30 C 5.827670 8.132345 7.910470 12.688686 9.048795 31 C 4.498516 6.779376 6.559883 11.431724 7.715893 32 H 7.053441 8.487929 7.718823 10.087089 8.021652 33 H 5.477093 7.190434 7.022117 11.446120 8.014717 34 H 2.480550 4.225121 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676094 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812474 6.928060 42 H 7.579575 9.970453 9.581590 13.930231 10.590083 43 H 6.472315 8.680230 8.600139 13.560181 9.809270 44 H 3.046099 4.663373 4.600717 9.539910 5.745609 45 H 2.628586 3.926676 3.452492 7.857389 4.313106 46 H 2.745295 4.784957 4.142608 8.473609 5.016061 47 H 2.699470 4.527510 4.395830 9.379266 5.559922 48 H 3.427649 5.714215 5.375815 10.151195 6.475858 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055604 9.005370 7.893678 6.682483 27 C 8.709656 9.623452 9.377890 8.150409 7.057270 28 C 10.086575 11.005072 10.741866 9.496083 8.423454 29 C 10.820821 11.836209 11.701161 10.515099 9.365088 30 C 10.277859 11.387057 11.412433 10.324422 9.092496 31 C 8.921404 10.049848 10.130358 9.091853 7.832075 32 H 8.938140 9.501689 9.225486 8.337884 7.698416 33 H 8.978846 10.029894 10.219478 9.387400 8.259604 34 H 5.154803 6.032443 5.850375 4.711595 3.528588 35 H 6.801296 8.063396 8.378331 7.512410 6.140477 36 H 2.911338 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291219 9.093184 8.715194 7.431273 6.435698 42 H 11.895533 12.902305 12.741573 11.536098 10.405660 43 H 10.987082 12.146551 12.256952 11.219054 9.957257 44 H 6.704994 7.876257 8.210034 7.452305 6.204425 45 H 5.303694 6.351530 6.569711 5.802684 4.636731 46 H 6.366122 7.340973 7.213190 6.059905 4.840221 47 H 6.751258 7.895278 8.042130 7.079238 5.778794 48 H 7.782366 8.869591 8.853218 7.735920 6.466327 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153496 5.153241 5.736240 6.288599 6.283273 33 H 3.376249 4.281214 4.708303 4.423139 3.540930 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235182 8.258840 9.530390 9.937291 9.110485 37 H 8.322789 9.153688 10.512773 11.132006 10.466627 38 H 10.034791 10.649488 12.031949 12.830879 12.333510 39 H 8.112790 8.187424 9.485092 10.598476 10.547767 40 H 5.856707 6.111254 7.459359 8.456299 8.279986 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359962 3.613393 4.718591 5.486200 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739160 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368464 5.232427 0.000000 35 H 2.801574 7.009689 4.402314 3.495441 0.000000 36 H 7.760882 9.333966 8.027187 5.261104 5.198823 37 H 9.092249 9.379582 9.047728 5.700508 6.826217 38 H 10.981861 10.316979 10.832716 7.061379 8.935767 39 H 9.387640 8.350436 9.762095 4.972624 8.039951 40 H 7.076311 7.173722 7.733663 2.705574 5.586091 41 H 3.358089 5.071123 4.978643 3.152773 4.414232 42 H 3.376667 6.974607 5.196644 6.903842 5.945103 43 H 2.129151 6.963879 3.774057 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452932 45 H 4.131425 4.675697 3.710340 2.390060 3.254262 46 H 4.352827 7.437196 6.381852 2.560858 3.053911 47 H 4.501099 8.582595 6.690343 3.847687 2.510264 48 H 3.199828 7.603743 5.766108 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180140 8.846362 10.142979 7.364168 5.437872 42 H 10.992452 12.210127 13.901719 11.580863 9.477855 43 H 9.605453 11.091001 13.059185 11.496315 9.191042 44 H 5.524105 6.711375 8.681666 7.993030 5.787254 45 H 4.824085 5.490483 7.199789 6.328412 4.282794 46 H 5.802473 6.807019 8.362279 6.283899 3.965607 47 H 5.430520 6.941630 8.820983 7.491728 5.123338 48 H 6.718697 8.074661 9.859151 7.989154 5.622539 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438151 6.187993 4.650569 4.327996 47 H 4.723717 6.817599 6.074915 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190670257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792243206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000007 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2064 290. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 0.000003848 0.000001221 2 9 0.000002225 0.000003242 0.000001488 3 9 -0.000001449 -0.000001086 -0.000000611 4 8 -0.000000646 -0.000000838 -0.000000396 5 7 0.000003324 -0.000000874 0.000000472 6 7 0.000003228 -0.000002529 -0.000000146 7 7 0.000005264 -0.000002030 0.000000395 8 7 -0.000001144 0.000000746 0.000000042 9 7 -0.000003073 -0.000005916 -0.000002473 10 6 0.000004377 -0.000003242 -0.000000122 11 6 0.000004579 -0.000000532 0.000000712 12 6 0.000002228 0.000000463 0.000000585 13 6 0.000000237 0.000000655 0.000000301 14 6 -0.000000694 0.000002333 0.000000550 15 6 -0.000002658 0.000002542 0.000000273 16 6 -0.000000632 0.000002183 0.000000557 17 6 -0.000000402 0.000002559 0.000000761 18 6 -0.000000931 0.000000950 0.000000032 19 6 -0.000002870 -0.000004620 -0.000002182 20 6 -0.000001428 -0.000000517 -0.000000427 21 6 -0.000000974 -0.000000505 -0.000000354 22 6 -0.000001381 -0.000001907 -0.000000885 23 6 -0.000002257 -0.000003327 -0.000001481 24 6 -0.000002732 -0.000003322 -0.000001573 25 6 -0.000002268 -0.000001948 -0.000001064 26 6 0.000000357 0.000000857 0.000000358 27 6 -0.000000573 -0.000000225 -0.000000197 28 6 -0.000000485 -0.000000007 -0.000000176 29 6 0.000000408 0.000001270 0.000000532 30 6 0.000001341 0.000002398 0.000001028 31 6 0.000001255 0.000002202 0.000000920 32 1 0.000004643 -0.000004625 -0.000000518 33 1 0.000004901 0.000000770 0.000001234 34 1 -0.000000902 -0.000000831 -0.000000450 35 1 0.000000030 0.000003451 0.000001108 36 1 -0.000000220 0.000003001 0.000000915 37 1 -0.000000289 0.000000562 0.000000116 38 1 -0.000001086 -0.000001877 -0.000000838 39 1 -0.000003411 -0.000004404 -0.000002086 40 1 -0.000002624 -0.000001935 -0.000001150 41 1 -0.000001322 -0.000001260 -0.000000650 42 1 0.000000426 0.000001411 0.000000534 43 1 0.000002104 0.000003420 0.000001524 44 1 0.000002874 0.000001661 0.000001121 45 1 0.000002106 -0.000000028 0.000000416 46 1 -0.000003371 0.000001402 -0.000000241 47 1 -0.000003335 0.000003708 0.000000501 48 1 -0.000002691 0.000002752 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000026 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= -3.87D-11 DEPred=-1.56D-12 R= 2.48D+01 Trust test= 2.48D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00211 0.00289 0.00351 0.00656 Eigenvalues --- 0.00865 0.01170 0.01430 0.01691 0.01800 Eigenvalues --- 0.01850 0.01889 0.01944 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02380 0.02523 Eigenvalues --- 0.02677 0.02799 0.02850 0.03876 0.04588 Eigenvalues --- 0.04946 0.05045 0.05428 0.05451 0.05595 Eigenvalues --- 0.05709 0.05970 0.06015 0.06518 0.06857 Eigenvalues --- 0.07698 0.07933 0.08344 0.09633 0.12882 Eigenvalues --- 0.15029 0.15575 0.15899 0.15917 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16016 0.16024 Eigenvalues --- 0.16048 0.16116 0.16197 0.16864 0.17628 Eigenvalues --- 0.19106 0.19381 0.21606 0.22052 0.22315 Eigenvalues --- 0.22878 0.22885 0.23245 0.23891 0.24234 Eigenvalues --- 0.24608 0.24778 0.24997 0.25025 0.25094 Eigenvalues --- 0.25315 0.25702 0.25788 0.26424 0.27445 Eigenvalues --- 0.29609 0.30075 0.30852 0.31622 0.32633 Eigenvalues --- 0.33494 0.34228 0.34659 0.34961 0.35042 Eigenvalues --- 0.35094 0.35229 0.35351 0.35859 0.35952 Eigenvalues --- 0.35975 0.36007 0.36045 0.36072 0.36172 Eigenvalues --- 0.36460 0.36497 0.36622 0.37013 0.38508 Eigenvalues --- 0.39533 0.40763 0.41614 0.42892 0.43120 Eigenvalues --- 0.43479 0.44057 0.46145 0.46383 0.47061 Eigenvalues --- 0.47206 0.47426 0.47741 0.48236 0.48533 Eigenvalues --- 0.48876 0.49607 0.50497 0.52121 0.52801 Eigenvalues --- 0.53535 0.54019 0.54941 0.55958 0.60494 Eigenvalues --- 0.63841 0.67464 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.64468844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98137384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 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 0.000206 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.198880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100702 6.703120 2 9 0 -1.707146 11.025974 3.033190 3 9 0 2.316915 9.183279 -0.078961 4 8 0 1.179269 8.317548 4.484322 5 7 0 1.080565 11.284226 4.983511 6 7 0 2.361954 11.070310 5.345142 7 7 0 2.167751 13.017917 4.215782 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572282 4.011909 12.032578 10 6 0 2.969801 12.137020 4.863600 11 6 0 0.986142 12.441976 4.309046 12 6 0 0.046434 10.312774 5.238648 13 6 0 0.063906 9.133636 4.236211 14 6 0 -1.255963 8.316074 4.393503 15 6 0 -1.256756 7.085933 3.485361 16 6 0 -1.425136 7.892694 5.822012 17 6 0 -2.169906 7.374470 8.070362 18 6 0 -0.876118 7.028290 7.795049 19 6 0 2.818154 4.523522 11.316123 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204442 6.282065 10.080702 22 6 0 0.690308 5.670421 10.936741 23 6 0 1.888760 5.153181 10.434659 24 6 0 2.176256 5.255896 9.071124 25 6 0 1.271757 5.867253 8.223109 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219472 9.178811 1.991255 28 6 0 1.313096 9.636221 0.689994 29 6 0 0.414742 10.538062 0.151301 30 6 0 -0.614917 11.000260 0.959060 31 6 0 -0.705589 10.541004 2.257556 32 1 0 4.028915 12.287456 4.991169 33 1 0 0.050759 12.814639 3.926028 34 1 0 1.005183 7.864198 5.326180 35 1 0 -2.084650 8.969940 4.122701 36 1 0 -2.727076 7.230747 8.979684 37 1 0 -1.118457 6.693148 10.485082 38 1 0 0.472207 5.595960 11.992050 39 1 0 3.102186 4.855649 8.684521 40 1 0 1.487686 5.941765 7.167863 41 1 0 1.940033 8.476319 2.378075 42 1 0 0.523896 10.870658 -0.869994 43 1 0 -1.342565 11.711124 0.596724 44 1 0 -0.908179 10.830493 5.204895 45 1 0 0.196279 9.918739 6.241035 46 1 0 -0.403623 6.452334 3.719987 47 1 0 -2.170074 6.510796 3.625976 48 1 0 -1.192573 7.383739 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380446 3.412005 5.618822 3.010002 0.000000 6 N 6.194130 4.680242 5.743153 3.117283 1.348515 7 N 7.487573 4.514553 5.759472 4.810684 2.185650 8 N 2.551247 5.225002 7.395849 2.800231 4.520610 9 N 9.329093 12.572130 13.229074 9.013390 10.429985 10 C 7.358571 5.143798 5.794805 4.235354 2.076258 11 C 6.300196 3.299496 5.625359 4.132666 1.343207 12 C 3.965930 2.906500 5.891333 2.415212 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753547 3.991395 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299315 17 C 1.712331 6.238648 9.477068 4.996604 5.948143 18 C 2.538659 6.272750 8.765813 4.104597 5.463181 19 C 8.172584 11.461554 12.321222 7.984615 9.424877 20 C 3.975885 7.546080 9.495907 4.779374 6.238432 21 C 4.689343 8.627295 10.862460 6.113699 7.256322 22 C 6.060637 9.843569 11.676117 6.991429 8.191950 23 C 6.749771 10.109499 11.267707 6.776658 8.243658 24 C 6.283675 9.210389 9.958322 5.604146 7.365452 25 C 4.971441 7.900730 9.000709 4.471133 6.314677 26 C 5.202099 2.364524 3.614915 2.348164 2.873064 27 C 6.351921 3.614241 2.343116 2.637949 3.661375 28 C 7.501922 4.067412 1.343168 4.019171 4.604810 29 C 7.737242 3.611890 2.346640 4.928514 4.934605 30 C 6.828646 2.344278 3.602020 4.779490 4.376243 31 C 5.526337 1.356437 4.054412 3.668097 3.342686 32 H 8.275939 6.190914 6.186524 4.912998 3.114369 33 H 6.216882 2.662088 5.861926 4.670017 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127748 10.550510 6.053837 6.848227 37 H 4.411790 8.640060 11.384268 6.627771 7.495397 38 H 6.754910 10.700272 12.727180 8.017042 9.046883 39 H 7.106425 9.650914 9.805287 5.772696 7.688369 40 H 4.913498 7.290518 7.981948 3.597340 5.786107 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967964 5.894442 43 H 7.263173 2.557091 4.498704 5.743642 5.029682 44 H 3.697296 2.322254 6.405753 3.345379 2.051826 45 H 3.621516 3.890921 6.706739 2.572183 2.056182 46 H 4.225623 4.805107 5.412153 2.562963 5.210229 47 H 3.540013 4.577393 6.403264 3.901181 5.932553 48 H 4.648216 3.725873 4.679932 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683941 0.000000 9 N 9.798353 12.007630 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852403 0.000000 11 C 2.201777 1.317803 5.759599 11.722077 2.082169 12 C 2.438614 3.586647 3.289188 9.914131 3.466210 13 C 3.203351 4.417490 2.956324 9.966149 4.225891 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888337 3.133738 10.287087 6.728804 16 C 4.966558 6.461944 1.301183 8.865992 6.184523 17 C 6.451652 8.094538 2.300774 7.744592 7.705958 18 C 5.729318 7.612616 1.376286 6.844229 7.034459 19 C 8.872495 11.090203 6.465630 1.159209 9.981153 20 C 6.207564 8.282582 2.455603 5.378171 7.503028 21 C 7.206886 9.241011 3.728764 4.819448 8.460169 22 C 7.951049 10.066768 4.867130 3.501042 9.159478 23 C 7.819176 10.030270 5.070980 2.586522 8.998853 24 C 6.908317 9.155511 4.228859 3.502371 8.104495 25 C 6.045083 8.245815 2.849543 4.821491 7.312977 26 C 3.636337 4.166632 4.412749 11.318214 4.269690 27 C 4.016415 4.537234 5.171992 11.535197 4.479400 28 C 4.982681 4.959585 6.514442 12.860444 5.139811 29 C 5.572333 5.073729 7.181165 13.918530 5.593814 30 C 5.301357 4.735021 6.659632 13.747454 5.421057 31 C 4.384423 4.269172 5.337223 12.509209 4.779876 32 H 2.094159 2.144465 6.873707 10.875414 1.077325 33 H 3.224622 2.146377 6.090486 12.474186 3.139906 34 H 3.481428 5.398644 1.973874 8.148982 4.725538 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338280 8.952397 3.340273 7.704738 8.571351 37 H 7.595512 9.492417 4.074236 5.620216 8.828967 38 H 8.815954 10.882585 5.825163 3.481569 9.991909 39 H 7.093758 9.352294 4.862516 3.484591 8.224070 40 H 5.512589 7.697350 2.492323 5.633413 6.774030 41 H 3.963621 4.904603 4.925246 10.761255 4.543016 42 H 6.484307 5.760044 8.249714 14.926871 6.360836 43 H 6.056532 5.208418 7.413728 14.635997 6.081457 44 H 3.281913 3.901860 3.765103 10.638838 4.106363 45 H 2.611301 4.194432 2.693102 8.934764 3.809268 46 H 5.622744 7.068568 2.925817 9.532191 6.708465 47 H 6.654621 7.842654 3.442573 10.482846 7.720390 48 H 5.887555 6.796169 4.133657 11.228713 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056044 4.643748 4.773394 3.903999 4.683944 18 C 6.702852 4.263112 4.240454 3.656937 4.326849 19 C 10.731138 8.839320 8.886179 8.882823 9.191935 20 C 7.543390 5.242830 5.252544 4.913263 5.438673 21 C 8.524905 6.305160 6.508574 6.130834 6.726967 22 C 9.479864 7.377959 7.568575 7.321299 7.830568 23 C 9.563701 7.550768 7.589128 7.509243 7.869087 24 C 8.702500 6.692984 6.547921 6.559341 6.807008 25 C 7.656922 5.492821 5.293724 5.201151 5.506797 26 C 3.283844 2.527462 1.516873 2.516005 3.004834 27 C 4.009345 3.634206 2.525313 3.555684 3.569901 28 C 4.590936 4.769948 3.793247 4.696683 4.574078 29 C 4.608495 5.105634 4.333819 5.071958 5.082032 30 C 3.983007 4.384620 3.832076 4.405813 4.702777 31 C 3.268678 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122289 6.637696 7.567141 33 H 1.077275 2.825299 3.694072 4.707774 5.892525 34 H 4.689453 2.631042 1.919767 2.487340 3.018390 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922105 5.584496 5.823323 4.937121 5.689499 37 H 8.696079 6.479486 6.811927 6.305564 7.012097 38 H 10.303428 8.248519 8.534336 8.253697 8.807559 39 H 9.009705 7.140860 6.878937 7.027150 7.141835 40 H 7.118787 4.990471 4.561773 4.567497 4.733065 41 H 4.512759 3.891164 2.721137 3.781800 3.657692 42 H 5.431866 6.152618 5.413148 6.115406 6.038541 43 H 4.442787 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176913 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687073 3.498906 2.164192 1.088442 48 H 5.815892 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544224 7.368996 28 C 6.072513 8.468569 7.878818 11.887788 8.745109 29 C 6.522275 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132341 7.910469 12.688691 9.048796 31 C 4.498515 6.779371 6.559883 11.431731 7.715896 32 H 7.053432 8.487888 7.718803 10.087104 8.021641 33 H 5.477094 7.190430 7.022126 11.446161 8.014738 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274639 9.812461 6.928051 42 H 7.579574 9.970450 9.581587 13.930227 10.590079 43 H 6.472315 8.680226 8.600139 13.560189 9.809273 44 H 3.046102 4.663362 4.600725 9.539945 5.745628 45 H 2.628578 3.926649 3.452490 7.857424 4.313121 46 H 2.745294 4.784961 4.142597 8.473573 5.016040 47 H 2.699472 4.527527 4.395827 9.379234 5.559908 48 H 3.427650 5.714223 5.375810 10.151166 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055595 9.005371 7.893692 6.682497 27 C 8.709639 9.623437 9.377884 8.150414 7.057277 28 C 10.086559 11.005056 10.741859 9.496085 8.423459 29 C 10.820808 11.836197 11.701158 10.515106 9.365095 30 C 10.277850 11.387051 11.412437 10.324435 9.092509 31 C 8.921396 10.049843 10.130364 9.091870 7.832092 32 H 8.938086 9.501646 9.225493 8.337938 7.698465 33 H 8.978845 10.029903 10.219513 9.387457 8.259655 34 H 5.154785 6.032429 5.850374 4.711609 3.528605 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291199 9.093164 8.715183 7.431274 6.435700 42 H 11.895520 12.902293 12.741569 11.536103 10.405666 43 H 10.987076 12.146548 12.256959 11.219070 9.957272 44 H 6.704993 7.876265 8.210064 7.452355 6.204473 45 H 5.303679 6.351529 6.569742 5.802742 4.636788 46 H 6.366110 7.340954 7.213157 6.059860 4.840178 47 H 6.751260 7.895271 8.042102 7.079195 5.778753 48 H 7.782359 8.869578 8.853193 7.735886 6.466297 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153515 5.153265 5.736273 6.288637 6.283308 33 H 3.376222 4.281178 4.708264 4.423104 3.540904 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937288 9.110480 37 H 8.322766 9.153663 10.512749 11.131985 10.466607 38 H 10.034775 10.649466 12.031928 12.830861 12.333498 39 H 8.112813 8.187439 9.485103 10.598491 10.547789 40 H 5.856735 6.111274 7.459375 8.456316 8.280009 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359964 3.613396 4.718593 5.486202 5.324566 47 H 3.996693 4.612986 5.524559 5.913840 5.448508 48 H 2.664248 3.040054 3.796813 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739186 0.000000 33 H 2.919807 4.151888 0.000000 34 H 4.416841 5.368463 5.232419 0.000000 35 H 2.801574 7.009696 4.402314 3.495440 0.000000 36 H 7.760877 9.333915 8.027182 5.261093 5.198826 37 H 9.092230 9.379488 9.047702 5.700480 6.826215 38 H 10.981850 10.316910 10.832712 7.061359 8.935766 39 H 9.387667 8.350534 9.762171 4.972650 8.039954 40 H 7.076338 7.173816 7.733734 2.705615 5.586094 41 H 3.358089 5.071140 4.978608 3.152770 4.414233 42 H 3.376666 6.974648 5.196610 6.903841 5.945103 43 H 2.129151 6.963915 3.774039 6.532880 4.527394 44 H 2.968442 5.152021 2.547920 3.531935 2.452934 45 H 4.131426 4.675692 3.710346 2.390068 3.254258 46 H 4.352828 7.437201 6.381837 2.560850 3.053911 47 H 4.501096 8.582600 6.690334 3.847681 2.510263 48 H 3.199827 7.603754 5.766091 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846334 10.142953 7.364177 5.437890 42 H 10.992448 12.210105 13.901701 11.580876 9.477870 43 H 9.605450 11.090985 13.059177 11.496339 9.191066 44 H 5.524091 6.711350 8.681663 7.993096 5.787320 45 H 4.824054 5.490437 7.199773 6.328491 4.282880 46 H 5.802480 6.807018 8.362265 6.283844 3.965549 47 H 5.430540 6.941649 8.820985 7.491670 5.123277 48 H 6.718708 8.074663 9.859142 7.989112 5.622498 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118737 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650570 4.327994 47 H 4.723718 6.817596 6.074911 4.769187 4.904308 48 H 3.318257 5.105215 4.706134 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190371998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791944922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000006 0.000015 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3028 764. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000063 0.000003774 0.000001186 2 9 0.000002241 0.000003267 0.000001483 3 9 -0.000001371 -0.000001114 -0.000000671 4 8 -0.000000678 -0.000000784 -0.000000439 5 7 0.000003511 -0.000000827 0.000000292 6 7 0.000003189 -0.000002532 -0.000000115 7 7 0.000005313 -0.000002010 0.000000401 8 7 -0.000001176 0.000000771 0.000000087 9 7 -0.000003117 -0.000005856 -0.000002513 10 6 0.000004412 -0.000003324 -0.000000151 11 6 0.000004473 -0.000000451 0.000000907 12 6 0.000002145 0.000000349 0.000000562 13 6 0.000000336 0.000000619 0.000000221 14 6 -0.000000724 0.000002319 0.000000615 15 6 -0.000002637 0.000002578 0.000000286 16 6 -0.000000562 0.000002150 0.000000563 17 6 -0.000000393 0.000002527 0.000000733 18 6 -0.000000935 0.000000940 0.000000045 19 6 -0.000002714 -0.000004757 -0.000002023 20 6 -0.000001399 -0.000000509 -0.000000469 21 6 -0.000001004 -0.000000534 -0.000000395 22 6 -0.000001403 -0.000001902 -0.000000894 23 6 -0.000002315 -0.000003281 -0.000001551 24 6 -0.000002690 -0.000003322 -0.000001565 25 6 -0.000002338 -0.000001871 -0.000001071 26 6 0.000000307 0.000000911 0.000000366 27 6 -0.000000554 -0.000000217 -0.000000237 28 6 -0.000000586 -0.000000009 0.000000001 29 6 0.000000428 0.000001292 0.000000464 30 6 0.000001372 0.000002387 0.000000995 31 6 0.000001271 0.000002167 0.000001017 32 1 0.000004643 -0.000004607 -0.000000542 33 1 0.000004858 0.000000731 0.000001241 34 1 -0.000000917 -0.000000849 -0.000000409 35 1 0.000000024 0.000003480 0.000001108 36 1 -0.000000235 0.000003057 0.000000911 37 1 -0.000000305 0.000000534 0.000000124 38 1 -0.000001094 -0.000001886 -0.000000824 39 1 -0.000003398 -0.000004387 -0.000002094 40 1 -0.000002608 -0.000001926 -0.000001140 41 1 -0.000001322 -0.000001263 -0.000000689 42 1 0.000000413 0.000001416 0.000000545 43 1 0.000002107 0.000003428 0.000001518 44 1 0.000002834 0.000001679 0.000001088 45 1 0.000002115 -0.000000005 0.000000429 46 1 -0.000003379 0.000001404 -0.000000234 47 1 -0.000003350 0.000003678 0.000000496 48 1 -0.000002721 0.000002766 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000027 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= -2.23D-11 DEPred=-1.20D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00218 0.00304 0.00349 0.00656 Eigenvalues --- 0.00867 0.01171 0.01434 0.01692 0.01799 Eigenvalues --- 0.01854 0.01895 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02326 0.02382 0.02535 Eigenvalues --- 0.02704 0.02797 0.02846 0.03878 0.04589 Eigenvalues --- 0.04978 0.05057 0.05438 0.05459 0.05596 Eigenvalues --- 0.05709 0.05960 0.06102 0.06516 0.06911 Eigenvalues --- 0.07704 0.08061 0.08357 0.09638 0.12892 Eigenvalues --- 0.15105 0.15588 0.15904 0.15925 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16015 0.16027 Eigenvalues --- 0.16053 0.16111 0.16205 0.16875 0.17628 Eigenvalues --- 0.19127 0.19380 0.21659 0.22054 0.22294 Eigenvalues --- 0.22861 0.22934 0.23301 0.23892 0.24234 Eigenvalues --- 0.24611 0.24778 0.25000 0.25018 0.25100 Eigenvalues --- 0.25357 0.25712 0.25792 0.26475 0.27425 Eigenvalues --- 0.29615 0.30110 0.30863 0.31726 0.32684 Eigenvalues --- 0.33468 0.34182 0.34692 0.34962 0.35042 Eigenvalues --- 0.35098 0.35240 0.35351 0.35863 0.35952 Eigenvalues --- 0.35977 0.36009 0.36046 0.36074 0.36179 Eigenvalues --- 0.36461 0.36499 0.36612 0.37026 0.38512 Eigenvalues --- 0.39549 0.40784 0.41672 0.42914 0.43159 Eigenvalues --- 0.43462 0.44080 0.46145 0.46375 0.47079 Eigenvalues --- 0.47230 0.47421 0.47780 0.48242 0.48533 Eigenvalues --- 0.48878 0.49649 0.50504 0.52104 0.52863 Eigenvalues --- 0.53555 0.54028 0.54977 0.55949 0.60491 Eigenvalues --- 0.63941 0.67471 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.91180901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53162847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.949781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901580 8.100652 6.703101 2 9 0 -1.707125 11.025998 3.033216 3 9 0 2.316885 9.183272 -0.078982 4 8 0 1.179261 8.317515 4.484301 5 7 0 1.080595 11.284200 4.983505 6 7 0 2.361993 11.070260 5.345088 7 7 0 2.167774 13.017900 4.215788 8 7 0 -0.478478 7.325603 6.511442 9 7 0 3.572297 4.011984 12.032614 10 6 0 2.969836 12.136975 4.863553 11 6 0 0.986162 12.441971 4.309078 12 6 0 0.046460 10.312753 5.238652 13 6 0 0.063908 9.133622 4.236207 14 6 0 -1.255970 8.316077 4.393502 15 6 0 -1.256789 7.085944 3.485349 16 6 0 -1.425142 7.892687 5.822008 17 6 0 -2.169927 7.374425 8.070344 18 6 0 -0.876128 7.028275 7.795044 19 6 0 2.818164 4.523579 11.316150 20 6 0 0.069862 6.386680 8.713200 21 6 0 -0.204483 6.282009 10.080692 22 6 0 0.690272 5.670383 10.936739 23 6 0 1.888765 5.153219 10.434677 24 6 0 2.176296 5.255989 9.071154 25 6 0 1.271791 5.867328 8.223132 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219458 9.178800 1.991241 28 6 0 1.313079 9.636222 0.689985 29 6 0 0.414734 10.538081 0.151307 30 6 0 -0.614912 11.000287 0.959078 31 6 0 -0.705580 10.541020 2.257571 32 1 0 4.028957 12.287395 4.991089 33 1 0 0.050770 12.814654 3.926102 34 1 0 1.005180 7.864173 5.326165 35 1 0 -2.084651 8.969957 4.122712 36 1 0 -2.727103 7.230688 8.979660 37 1 0 -1.118531 6.693032 10.485059 38 1 0 0.472143 5.595879 11.992040 39 1 0 3.102257 4.855801 8.684566 40 1 0 1.487749 5.941882 7.167894 41 1 0 1.940011 8.476293 2.378049 42 1 0 0.523885 10.870685 -0.869986 43 1 0 -1.342552 11.711165 0.596754 44 1 0 -0.908148 10.830480 5.204915 45 1 0 0.196315 9.918710 6.241035 46 1 0 -0.403662 6.452332 3.719960 47 1 0 -2.170113 6.510818 3.625968 48 1 0 -1.192614 7.383760 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842770 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781975 0.000000 5 N 5.380493 3.411990 5.618816 3.010010 0.000000 6 N 6.194189 4.680217 5.743108 3.117277 1.348515 7 N 7.487617 4.514531 5.759484 4.810704 2.185649 8 N 2.551247 5.224993 7.395856 2.800230 4.520596 9 N 9.329094 12.572105 13.229098 9.013392 10.429939 10 C 7.358625 5.143770 5.794770 4.235360 2.076258 11 C 6.300233 3.299484 5.625390 4.132690 1.343207 12 C 3.965973 2.906497 5.891331 2.415214 1.441611 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065548 5.789684 2.436924 3.823270 15 C 3.753518 3.991396 5.465747 2.906718 5.033208 16 C 1.731891 4.204106 7.105636 2.958522 4.299321 17 C 1.712331 6.238656 9.477074 4.996617 5.948177 18 C 2.538659 6.272746 8.765822 4.104605 5.463187 19 C 8.172585 11.461530 12.321244 7.984617 9.424836 20 C 3.975886 7.546069 9.495920 4.779380 6.238421 21 C 4.689341 8.627298 10.862486 6.113724 7.256352 22 C 6.060635 9.843566 11.676146 6.991450 8.191964 23 C 6.749772 10.109479 11.267726 6.776661 8.243624 24 C 6.283678 9.210355 9.958329 5.604127 7.365375 25 C 4.971444 7.900698 9.000711 4.471111 6.314605 26 C 5.202111 2.364524 3.614915 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661371 28 C 7.501926 4.067412 1.343168 4.019171 4.604802 29 C 7.737248 3.611890 2.346640 4.928514 4.934593 30 C 6.828656 2.344278 3.602020 4.779490 4.376228 31 C 5.526350 1.356436 4.054412 3.668096 3.342672 32 H 8.275998 6.190882 6.186469 4.912999 3.114369 33 H 6.216905 2.662091 5.861989 4.670048 2.126249 34 H 4.149054 4.755138 5.716311 0.971883 3.437977 35 H 2.842793 2.357293 6.088781 3.348067 4.014407 36 H 2.443358 7.127757 10.550517 6.053852 6.848268 37 H 4.411787 8.640081 11.384303 6.627812 7.495470 38 H 6.754907 10.700276 12.727216 8.017073 9.046920 39 H 7.106428 9.650867 9.805284 5.772660 7.688256 40 H 4.913505 7.290474 7.981936 3.597286 5.785991 41 H 6.502936 4.497981 2.584349 2.245050 3.925727 42 H 8.761195 4.498501 2.586097 5.967964 5.894428 43 H 7.263184 2.557092 4.498704 5.743642 5.029665 44 H 3.697336 2.322254 6.405756 3.345379 2.051825 45 H 3.621574 3.890921 6.706735 2.572183 2.056184 46 H 4.225599 4.805107 5.412151 2.562961 5.210232 47 H 3.539967 4.577396 6.403267 3.901179 5.932553 48 H 4.648189 3.725872 4.679936 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683930 0.000000 9 N 9.798321 12.007579 7.607377 0.000000 10 C 1.318799 1.356072 6.144568 10.852367 0.000000 11 C 2.201777 1.317803 5.759583 11.722021 2.082169 12 C 2.438614 3.586648 3.289167 9.914087 3.466210 13 C 3.203339 4.417497 2.956317 9.966139 4.225886 14 C 4.645503 5.818998 2.463982 10.009666 5.716437 15 C 5.694645 6.888343 3.133759 10.287129 6.728798 16 C 4.966570 6.461950 1.301183 8.865995 6.184533 17 C 6.451707 8.094570 2.300774 7.744593 7.706008 18 C 5.729342 7.612622 1.376286 6.844230 7.034479 19 C 8.872469 11.090159 6.465633 1.159209 9.981123 20 C 6.207573 8.282573 2.455604 5.378172 7.503034 21 C 7.206948 9.241046 3.728768 4.819448 8.460229 22 C 7.951093 10.066786 4.867133 3.501042 9.159520 23 C 7.819159 10.030236 5.070982 2.586522 8.998833 24 C 6.908241 9.155431 4.228859 3.502372 8.104418 25 C 6.045013 8.245742 2.849542 4.821491 7.312907 26 C 3.636306 4.166635 4.412747 11.318209 4.269668 27 C 4.016378 4.537246 5.171995 11.535207 4.479376 28 C 4.982637 4.959590 6.514446 12.860457 5.139775 29 C 5.572287 5.073722 7.181167 13.918534 5.593771 30 C 5.301315 4.735004 6.659630 13.747447 5.421016 31 C 4.384388 4.269158 5.337219 12.509197 4.779843 32 H 2.094159 2.144465 6.873705 10.875387 1.077325 33 H 3.224622 2.146377 6.090466 12.474121 3.139906 34 H 3.481421 5.398653 1.973874 8.148982 4.725539 35 H 5.067358 5.871765 3.315075 10.915544 6.010548 36 H 7.338347 8.952437 3.340273 7.704740 8.571412 37 H 7.595623 9.492498 4.074242 5.620214 8.829077 38 H 8.816028 10.882631 5.825167 3.481569 9.991983 39 H 7.093631 9.352171 4.862515 3.484592 8.223940 40 H 5.512457 7.697233 2.492320 5.633413 6.773903 41 H 3.963590 4.904625 4.925253 10.761274 4.543002 42 H 6.484259 5.760035 8.249716 14.926878 6.360790 43 H 6.056491 5.208393 7.413725 14.635983 6.081413 44 H 3.281915 3.901855 3.765076 10.638785 4.106363 45 H 2.611312 4.194431 2.693079 8.934711 3.809275 46 H 5.622735 7.068579 2.925845 9.532248 6.708462 47 H 6.654613 7.842657 3.442596 10.482897 7.720385 48 H 5.887537 6.796173 4.133675 11.228759 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435263 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864842 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891822 2.504387 1.499503 2.477731 17 C 7.056064 4.643773 4.773406 3.903998 4.683933 18 C 6.702849 4.263110 4.240457 3.656939 4.326858 19 C 10.731087 8.839280 8.886170 8.882830 9.191975 20 C 7.543370 5.242812 5.252542 4.913267 5.438695 21 C 8.524922 6.305174 6.508590 6.130839 6.726977 22 C 9.479865 7.377960 7.568586 7.321305 7.830586 23 C 9.563659 7.550732 7.589121 7.509250 7.869123 24 C 8.702421 6.692917 6.547896 6.559346 6.807057 25 C 7.656849 5.492755 5.293697 5.201155 5.506844 26 C 3.283863 2.527461 1.516873 2.516005 3.004834 27 C 4.009374 3.634205 2.525313 3.555684 3.569901 28 C 4.590963 4.769946 3.793247 4.696683 4.574079 29 C 4.608512 5.105631 4.333819 5.071959 5.082034 30 C 3.983013 4.384617 3.832076 4.405815 4.702779 31 C 3.268682 3.082939 2.547132 3.132970 3.707940 32 H 3.122121 4.452054 5.122279 6.637690 7.567130 33 H 1.077275 2.825299 3.694095 4.707783 5.892545 34 H 4.689462 2.631035 1.919766 2.487343 3.018401 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922130 5.584525 5.823337 4.937119 5.689484 37 H 8.696136 6.479535 6.811960 6.305572 7.012092 38 H 10.303451 8.248537 8.534356 8.253704 8.807570 39 H 9.009591 7.140767 6.878897 7.027154 7.141896 40 H 7.118678 4.990371 4.561723 4.567499 4.733128 41 H 4.512793 3.891165 2.721138 3.781800 3.657692 42 H 5.431882 6.152616 5.413148 6.115408 6.038543 43 H 4.442784 5.043027 4.676267 5.094056 5.453806 44 H 2.643452 1.086489 2.182342 2.664882 4.135216 45 H 3.274623 1.087427 2.157135 2.844458 4.210686 46 H 6.176928 4.172755 2.770280 2.157229 1.088271 47 H 6.753317 4.687073 3.498906 2.164192 1.088442 48 H 5.815905 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713882 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937514 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478833 3.709945 1.398044 26 C 3.835227 6.192209 5.724859 10.265295 6.738288 27 C 4.829365 7.190215 6.534551 10.544234 7.369004 28 C 6.072514 8.468575 7.878825 11.887800 8.745118 29 C 6.522277 8.910687 8.509511 12.907534 9.521505 30 C 5.827670 8.132347 7.910471 12.688684 9.048795 31 C 4.498516 6.779378 6.559883 11.431720 7.715892 32 H 7.053445 8.487948 7.718832 10.087084 8.021657 33 H 5.477092 7.190433 7.022111 11.446100 8.014706 34 H 2.480551 4.225124 3.214562 7.094111 3.811799 35 H 2.117326 4.258732 4.326278 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824648 2.720400 2.721641 4.571084 2.155369 38 H 6.851592 5.052074 4.635123 2.666546 3.396761 39 H 6.157455 5.875088 4.619355 2.667642 3.397032 40 H 3.755260 4.030532 2.676094 4.581443 2.143879 41 H 4.850330 7.106893 6.274649 9.812479 6.928064 42 H 7.579575 9.970455 9.581591 13.930233 10.590084 43 H 6.472316 8.680231 8.600139 13.560177 9.809268 44 H 3.046099 4.663377 4.600713 9.539895 5.745600 45 H 2.628588 3.926686 3.452491 7.857374 4.313099 46 H 2.745296 4.784955 4.142613 8.473627 5.016072 47 H 2.699470 4.527505 4.395834 9.379282 5.559931 48 H 3.427649 5.714212 5.375818 10.151209 6.475865 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015845 9.055607 9.005369 7.893674 6.682478 27 C 8.709662 9.623458 9.377893 8.150408 7.057269 28 C 10.086581 11.005078 10.741870 9.496083 8.423453 29 C 10.820825 11.836213 11.701162 10.515097 9.365086 30 C 10.277862 11.387059 11.412431 10.324417 9.092491 31 C 8.921407 10.049849 10.130355 9.091847 7.832069 32 H 8.938162 9.501706 9.225484 8.337863 7.698398 33 H 8.978841 10.029885 10.219460 9.387377 8.259582 34 H 5.154809 6.032448 5.850376 4.711590 3.528582 35 H 6.801296 8.063396 8.378331 7.512410 6.140476 36 H 2.911336 4.235937 5.266800 5.286882 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291227 9.093192 8.715200 7.431275 6.435698 42 H 11.895538 12.902309 12.741575 11.536098 10.405659 43 H 10.987084 12.146551 12.256949 11.219048 9.957251 44 H 6.704993 7.876253 8.210020 7.452285 6.204406 45 H 5.303697 6.351529 6.569698 5.802660 4.636708 46 H 6.366129 7.340983 7.213206 6.059925 4.840240 47 H 6.751261 7.895284 8.042145 7.079260 5.778815 48 H 7.782370 8.869598 8.853230 7.735936 6.466342 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153485 5.153226 5.736220 6.288577 6.283254 33 H 3.376264 4.281233 4.708324 4.423159 3.540946 34 H 3.182158 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235184 8.258842 9.530392 9.937293 9.110487 37 H 8.322797 9.153697 10.512782 11.132014 10.466633 38 H 10.034796 10.649496 12.031957 12.830885 12.333514 39 H 8.112781 8.187420 9.485089 10.598471 10.547759 40 H 5.856698 6.111248 7.459354 8.456293 8.279979 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125039 5.452244 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996694 4.612987 5.524561 5.913844 5.448512 48 H 2.664249 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739146 0.000000 33 H 2.919841 4.151888 0.000000 34 H 4.416840 5.368463 5.232431 0.000000 35 H 2.801575 7.009685 4.402314 3.495441 0.000000 36 H 7.760885 9.333988 8.027185 5.261109 5.198821 37 H 9.092255 9.379619 9.047732 5.700519 6.826217 38 H 10.981864 10.317007 10.832711 7.061386 8.935766 39 H 9.387631 8.350398 9.762065 4.972615 8.039951 40 H 7.076301 7.173686 7.733636 2.705558 5.586091 41 H 3.358089 5.071112 4.978662 3.152774 4.414233 42 H 3.376667 6.974583 5.196664 6.903843 5.945104 43 H 2.129151 6.963859 3.774069 6.532879 4.527396 44 H 2.968444 5.152022 2.547908 3.531926 2.452931 45 H 4.131425 4.675701 3.710335 2.390057 3.254263 46 H 4.352828 7.437194 6.381861 2.560864 3.053911 47 H 4.501099 8.582591 6.690348 3.847691 2.510264 48 H 3.199828 7.603735 5.766118 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267775 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301477 4.942899 4.290057 0.000000 40 H 4.765343 4.284916 4.942019 2.467084 0.000000 41 H 8.180144 8.846373 10.142989 7.364166 5.437867 42 H 10.992453 12.210134 13.901725 11.580860 9.477851 43 H 9.605455 11.091007 13.059188 11.496306 9.191034 44 H 5.524111 6.711383 8.681666 7.993004 5.787228 45 H 4.824097 5.490498 7.199792 6.328380 4.282760 46 H 5.802470 6.807021 8.362287 6.283923 3.965633 47 H 5.430513 6.941625 8.820986 7.491755 5.123367 48 H 6.718693 8.074661 9.859156 7.989174 5.622558 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650568 4.327998 47 H 4.723718 6.817600 6.074916 4.769184 4.904313 48 H 3.318260 5.105218 4.706136 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190952637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792525607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000014 -0.000021 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2364. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3046 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2364. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000033 0.000004004 0.000001285 2 9 0.000002191 0.000003232 0.000001507 3 9 -0.000001519 -0.000001068 -0.000000564 4 8 -0.000000550 -0.000000872 -0.000000364 5 7 0.000002985 -0.000000926 0.000000782 6 7 0.000003329 -0.000002677 -0.000000377 7 7 0.000005181 -0.000002074 0.000000543 8 7 -0.000001057 0.000000755 0.000000029 9 7 -0.000003036 -0.000005957 -0.000002475 10 6 0.000004384 -0.000002966 -0.000000067 11 6 0.000004748 -0.000000752 0.000000309 12 6 0.000002236 0.000000626 0.000000658 13 6 0.000000173 0.000000726 0.000000430 14 6 -0.000000577 0.000002408 0.000000544 15 6 -0.000002720 0.000002482 0.000000214 16 6 -0.000000846 0.000002121 0.000000573 17 6 -0.000000365 0.000002462 0.000000727 18 6 -0.000000973 0.000001002 0.000000124 19 6 -0.000002936 -0.000004565 -0.000002176 20 6 -0.000001480 -0.000000480 -0.000000471 21 6 -0.000000946 -0.000000512 -0.000000263 22 6 -0.000001491 -0.000001840 -0.000000877 23 6 -0.000002184 -0.000003368 -0.000001439 24 6 -0.000002803 -0.000003282 -0.000001706 25 6 -0.000002149 -0.000002032 -0.000001086 26 6 0.000000358 0.000000865 0.000000338 27 6 -0.000000589 -0.000000276 -0.000000122 28 6 -0.000000431 0.000000035 -0.000000408 29 6 0.000000429 0.000001245 0.000000586 30 6 0.000001315 0.000002399 0.000001116 31 6 0.000001292 0.000002189 0.000000775 32 1 0.000004644 -0.000004662 -0.000000502 33 1 0.000004944 0.000000844 0.000001259 34 1 -0.000000908 -0.000000814 -0.000000496 35 1 0.000000021 0.000003434 0.000001095 36 1 -0.000000225 0.000002957 0.000000912 37 1 -0.000000278 0.000000571 0.000000120 38 1 -0.000001094 -0.000001865 -0.000000829 39 1 -0.000003382 -0.000004421 -0.000002105 40 1 -0.000002620 -0.000001952 -0.000001140 41 1 -0.000001329 -0.000001250 -0.000000616 42 1 0.000000445 0.000001402 0.000000534 43 1 0.000002099 0.000003424 0.000001524 44 1 0.000002953 0.000001616 0.000001164 45 1 0.000002111 -0.000000068 0.000000378 46 1 -0.000003354 0.000001420 -0.000000241 47 1 -0.000003296 0.000003742 0.000000510 48 1 -0.000002668 0.000002719 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005957 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000059 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= 3.32D-11 DEPred=-1.95D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00227 0.00284 0.00351 0.00654 Eigenvalues --- 0.00863 0.01171 0.01432 0.01691 0.01800 Eigenvalues --- 0.01851 0.01891 0.01944 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02226 0.02236 0.02243 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02326 0.02382 0.02518 Eigenvalues --- 0.02675 0.02796 0.02854 0.03880 0.04588 Eigenvalues --- 0.04950 0.05039 0.05425 0.05448 0.05594 Eigenvalues --- 0.05709 0.05968 0.05975 0.06522 0.06849 Eigenvalues --- 0.07681 0.07960 0.08340 0.09631 0.12883 Eigenvalues --- 0.14973 0.15564 0.15899 0.15918 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16016 0.16025 Eigenvalues --- 0.16048 0.16113 0.16198 0.16876 0.17635 Eigenvalues --- 0.19099 0.19396 0.21577 0.22051 0.22311 Eigenvalues --- 0.22857 0.22896 0.23229 0.23890 0.24231 Eigenvalues --- 0.24606 0.24779 0.24995 0.25012 0.25080 Eigenvalues --- 0.25278 0.25701 0.25795 0.26404 0.27441 Eigenvalues --- 0.29616 0.30066 0.30856 0.31626 0.32654 Eigenvalues --- 0.33516 0.34248 0.34656 0.34960 0.35042 Eigenvalues --- 0.35092 0.35230 0.35354 0.35860 0.35952 Eigenvalues --- 0.35973 0.36007 0.36044 0.36073 0.36173 Eigenvalues --- 0.36457 0.36497 0.36624 0.37029 0.38534 Eigenvalues --- 0.39560 0.40781 0.41603 0.42881 0.43107 Eigenvalues --- 0.43487 0.44061 0.46142 0.46380 0.47058 Eigenvalues --- 0.47207 0.47434 0.47740 0.48238 0.48482 Eigenvalues --- 0.48873 0.49620 0.50471 0.52082 0.52811 Eigenvalues --- 0.53539 0.54024 0.54938 0.55962 0.60492 Eigenvalues --- 0.63816 0.67474 1.28774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.46928798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04570675D-03 Quartic linear search produced a step of -0.79261. Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R51 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 0.00000 -0.00000 1.91578 A4 2.12619 0.00000 -0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 -0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 0.00000 -0.00000 2.14807 A42 1.92935 0.00000 -0.00000 0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 0.00000 2.10614 A44 2.24756 -0.00000 -0.00000 0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10839 -0.00000 -0.00000 0.00000 -0.00000 2.10839 A52 2.09817 0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A60 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A61 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.10302 0.00000 -0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 -0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 -0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 -0.00000 0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 0.00000 2.06307 A76 2.09898 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D10 -0.00825 -0.00000 -0.00000 0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 -0.00000 0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35969 -0.00000 -0.00002 -0.00000 -0.00002 -1.35972 D15 2.78519 -0.00000 -0.00002 -0.00000 -0.00002 2.78517 D16 0.73746 -0.00000 -0.00002 -0.00000 -0.00002 0.73744 D17 1.69610 -0.00000 -0.00002 -0.00000 -0.00002 1.69608 D18 -0.44220 -0.00000 -0.00003 -0.00000 -0.00003 -0.44222 D19 -2.48993 -0.00000 -0.00003 -0.00000 -0.00003 -2.48995 D20 -0.00270 -0.00000 -0.00000 0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 -0.00000 0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 -0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D27 -3.13910 0.00000 -0.00001 -0.00000 -0.00001 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0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.866972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100693 6.703116 2 9 0 -1.707142 11.025980 3.033196 3 9 0 2.316907 9.183278 -0.078967 4 8 0 1.179268 8.317541 4.484317 5 7 0 1.080572 11.284220 4.983510 6 7 0 2.361963 11.070299 5.345132 7 7 0 2.167757 13.017912 4.215784 8 7 0 -0.478477 7.325597 6.511440 9 7 0 3.572286 4.011927 12.032586 10 6 0 2.969809 12.137010 4.863592 11 6 0 0.986147 12.441974 4.309053 12 6 0 0.046439 10.312769 5.238648 13 6 0 0.063906 9.133633 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256762 7.085935 3.485358 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169910 7.374462 8.070358 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523535 11.316129 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204452 6.282053 10.080699 22 6 0 0.690300 5.670413 10.936740 23 6 0 1.888761 5.153190 10.434663 24 6 0 2.176265 5.255916 9.071131 25 6 0 1.271764 5.867269 8.223114 26 6 0 0.189270 9.631603 2.808900 27 6 0 1.219468 9.178808 1.991251 28 6 0 1.313091 9.636222 0.689991 29 6 0 0.414739 10.538067 0.151302 30 6 0 -0.614917 11.000267 0.959064 31 6 0 -0.705587 10.541008 2.257560 32 1 0 4.028925 12.287442 4.991154 33 1 0 0.050763 12.814641 3.926043 34 1 0 1.005182 7.864192 5.326175 35 1 0 -2.084650 8.969943 4.122702 36 1 0 -2.727081 7.230737 8.979679 37 1 0 -1.118474 6.693122 10.485077 38 1 0 0.472193 5.595942 11.992048 39 1 0 3.102202 4.855683 8.684532 40 1 0 1.487700 5.941790 7.167870 41 1 0 1.940027 8.476313 2.378068 42 1 0 0.523892 10.870665 -0.869993 43 1 0 -1.342563 11.711134 0.596731 44 1 0 -0.908172 10.830490 5.204899 45 1 0 0.196286 9.918732 6.241035 46 1 0 -0.403630 6.452333 3.719982 47 1 0 -2.170081 6.510800 3.625974 48 1 0 -1.192580 7.383742 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380454 3.412003 5.618821 3.010003 0.000000 6 N 6.194141 4.680237 5.743146 3.117281 1.348515 7 N 7.487581 4.514549 5.759475 4.810687 2.185650 8 N 2.551247 5.225001 7.395851 2.800232 4.520608 9 N 9.329093 12.572125 13.229081 9.013391 10.429974 10 C 7.358581 5.143793 5.794799 4.235355 2.076258 11 C 6.300203 3.299493 5.625365 4.132670 1.343207 12 C 3.965938 2.906499 5.891333 2.415212 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065548 5.789683 2.436925 3.823270 15 C 3.753541 3.991397 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996607 5.948149 18 C 2.538659 6.272749 8.765815 4.104599 5.463182 19 C 8.172584 11.461549 12.321229 7.984616 9.424867 20 C 3.975885 7.546078 9.495911 4.779376 6.238429 21 C 4.689342 8.627296 10.862466 6.113705 7.256328 22 C 6.060636 9.843569 11.676124 6.991434 8.191953 23 C 6.749771 10.109495 11.267712 6.776660 8.243650 24 C 6.283676 9.210382 9.958325 5.604142 7.365434 25 C 4.971442 7.900723 9.000711 4.471129 6.314661 26 C 5.202101 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828647 2.344278 3.602020 4.779490 4.376241 31 C 5.526339 1.356436 4.054412 3.668097 3.342684 32 H 8.275949 6.190908 6.186515 4.912997 3.114369 33 H 6.216886 2.662089 5.861938 4.670022 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014412 36 H 2.443359 7.127749 10.550512 6.053841 6.848234 37 H 4.411790 8.640065 11.384276 6.627781 7.495413 38 H 6.754909 10.700273 12.727189 8.017049 9.046890 39 H 7.106426 9.650904 9.805288 5.772689 7.688344 40 H 4.913500 7.290509 7.981946 3.597329 5.786081 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894440 43 H 7.263175 2.557091 4.498704 5.743642 5.029679 44 H 3.697303 2.322254 6.405754 3.345379 2.051825 45 H 3.621526 3.890921 6.706739 2.572183 2.056183 46 H 4.225618 4.805108 5.412152 2.562962 5.210229 47 H 3.540004 4.577395 6.403264 3.901180 5.932553 48 H 4.648211 3.725874 4.679931 3.267333 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683939 0.000000 9 N 9.798344 12.007617 7.607374 0.000000 10 C 1.318799 1.356072 6.144572 10.852393 0.000000 11 C 2.201777 1.317803 5.759596 11.722064 2.082169 12 C 2.438614 3.586647 3.289184 9.914121 3.466210 13 C 3.203349 4.417491 2.956323 9.966147 4.225890 14 C 4.645508 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888338 3.133742 10.287095 6.728803 16 C 4.966560 6.461945 1.301183 8.865993 6.184525 17 C 6.451662 8.094543 2.300774 7.744592 7.705967 18 C 5.729322 7.612616 1.376286 6.844229 7.034462 19 C 8.872488 11.090192 6.465631 1.159209 9.981144 20 C 6.207565 8.282580 2.455603 5.378171 7.503028 21 C 7.206898 9.241018 3.728765 4.819448 8.460181 22 C 7.951057 10.066771 4.867130 3.501042 9.159485 23 C 7.819170 10.030262 5.070981 2.586522 8.998847 24 C 6.908299 9.155492 4.228859 3.502371 8.104477 25 C 6.045066 8.245798 2.849542 4.821491 7.312961 26 C 3.636332 4.166632 4.412749 11.318213 4.269686 27 C 4.016409 4.537237 5.171994 11.535200 4.479396 28 C 4.982674 4.959587 6.514443 12.860448 5.139805 29 C 5.572326 5.073728 7.181166 13.918531 5.593807 30 C 5.301350 4.735018 6.659632 13.747453 5.421050 31 C 4.384417 4.269169 5.337223 12.509207 4.779870 32 H 2.094159 2.144465 6.873706 10.875405 1.077325 33 H 3.224622 2.146377 6.090482 12.474171 3.139906 34 H 3.481427 5.398646 1.973874 8.148982 4.725538 35 H 5.067366 5.871771 3.315077 10.915545 6.010557 36 H 7.338292 8.952404 3.340273 7.704739 8.571362 37 H 7.595535 9.492435 4.074237 5.620215 8.828990 38 H 8.815969 10.882594 5.825164 3.481569 9.991924 39 H 7.093729 9.352266 4.862516 3.484591 8.224040 40 H 5.512559 7.697323 2.492322 5.633413 6.774001 41 H 3.963616 4.904608 4.925248 10.761261 4.543014 42 H 6.484299 5.760043 8.249715 14.926873 6.360828 43 H 6.056525 5.208413 7.413728 14.635994 6.081449 44 H 3.281913 3.901859 3.765098 10.638826 4.106363 45 H 2.611303 4.194432 2.693097 8.934752 3.809269 46 H 5.622741 7.068570 2.925822 9.532202 6.708464 47 H 6.654619 7.842654 3.442577 10.482856 7.720389 48 H 5.887551 6.796170 4.133660 11.228722 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477731 17 C 7.056047 4.643752 4.773396 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656937 4.326850 19 C 10.731126 8.839311 8.886178 8.882825 9.191943 20 C 7.543385 5.242826 5.252544 4.913264 5.438677 21 C 8.524909 6.305163 6.508578 6.130835 6.726969 22 C 9.479864 7.377959 7.568578 7.321300 7.830571 23 C 9.563691 7.550760 7.589127 7.509245 7.869095 24 C 8.702482 6.692969 6.547916 6.559342 6.807018 25 C 7.656905 5.492807 5.293719 5.201152 5.506807 26 C 3.283848 2.527462 1.516873 2.516005 3.004834 27 C 4.009351 3.634206 2.525313 3.555683 3.569901 28 C 4.590941 4.769948 3.793247 4.696683 4.574077 29 C 4.608498 5.105634 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567138 33 H 1.077275 2.825299 3.694076 4.707776 5.892530 34 H 4.689455 2.631041 1.919767 2.487340 3.018391 35 H 4.638915 2.755007 2.157771 1.089769 2.154320 36 H 7.922109 5.584501 5.823326 4.937121 5.689496 37 H 8.696091 6.479497 6.811935 6.305566 7.012096 38 H 10.303432 8.248523 8.534341 8.253699 8.807561 39 H 9.009679 7.140839 6.878929 7.027151 7.141848 40 H 7.118763 4.990449 4.561763 4.567497 4.733078 41 H 4.512766 3.891165 2.721137 3.781800 3.657691 42 H 5.431869 6.152618 5.413148 6.115406 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453806 44 H 2.643458 1.086488 2.182343 2.664885 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724857 10.265299 6.738288 27 C 4.829363 7.190208 6.534546 10.544227 7.368999 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521503 30 C 5.827669 8.132341 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715896 32 H 7.053434 8.487899 7.718808 10.087097 8.021643 33 H 5.477093 7.190430 7.022123 11.446147 8.014731 34 H 2.480548 4.225114 3.214555 7.094111 3.811795 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812467 6.928054 42 H 7.579574 9.970450 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560187 9.809272 44 H 3.046101 4.663365 4.600723 9.539934 5.745622 45 H 2.628580 3.926655 3.452490 7.857413 4.313116 46 H 2.745294 4.784960 4.142600 8.473584 5.016046 47 H 2.699471 4.527523 4.395828 9.379244 5.559912 48 H 3.427649 5.714221 5.375811 10.151175 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005372 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150414 7.057276 28 C 10.086565 11.005062 10.741862 9.496086 8.423459 29 C 10.820812 11.836201 11.701160 10.515105 9.365094 30 C 10.277853 11.387053 11.412436 10.324432 9.092506 31 C 8.921399 10.049845 10.130363 9.091866 7.832088 32 H 8.938101 9.501657 9.225489 8.337920 7.698449 33 H 8.978844 10.029899 10.219501 9.387439 8.259639 34 H 5.154792 6.032434 5.850375 4.711606 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093171 8.715188 7.431275 6.435701 42 H 11.895525 12.902297 12.741571 11.536103 10.405666 43 H 10.987078 12.146549 12.256957 11.219066 9.957268 44 H 6.704993 7.876263 8.210055 7.452340 6.204458 45 H 5.303683 6.351529 6.569732 5.802724 4.636770 46 H 6.366113 7.340960 7.213166 6.059873 4.840191 47 H 6.751260 7.895273 8.042111 7.079208 5.778766 48 H 7.782361 8.869582 8.853200 7.735896 6.466306 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736264 6.288626 6.283299 33 H 3.376230 4.281189 4.708276 4.423115 3.540912 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322773 9.153671 10.512757 11.131992 10.466613 38 H 10.034780 10.649474 12.031935 12.830867 12.333502 39 H 8.112807 8.187436 9.485101 10.598488 10.547783 40 H 5.856727 6.111270 7.459371 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613395 4.718593 5.486203 5.324567 47 H 3.996694 4.612985 5.524559 5.913841 5.448510 48 H 2.664249 3.040053 3.796813 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368463 5.232421 0.000000 35 H 2.801574 7.009694 4.402315 3.495439 0.000000 36 H 7.760878 9.333928 8.027181 5.261097 5.198824 37 H 9.092235 9.379516 9.047709 5.700490 6.826216 38 H 10.981853 10.316929 10.832712 7.061366 8.935767 39 H 9.387659 8.350502 9.762147 4.972643 8.039954 40 H 7.076331 7.173786 7.733712 2.705603 5.586093 41 H 3.358089 5.071135 4.978618 3.152771 4.414232 42 H 3.376667 6.974637 5.196620 6.903841 5.945102 43 H 2.129151 6.963905 3.774044 6.532880 4.527394 44 H 2.968443 5.152021 2.547918 3.531934 2.452935 45 H 4.131426 4.675693 3.710344 2.390066 3.254260 46 H 4.352829 7.437198 6.381842 2.560851 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199828 7.603750 5.766096 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846343 10.142962 7.364176 5.437886 42 H 10.992449 12.210112 13.901707 11.580873 9.477867 43 H 9.605450 11.090989 13.059179 11.496333 9.191060 44 H 5.524094 6.711357 8.681664 7.993076 5.787300 45 H 4.824061 5.490450 7.199777 6.328466 4.282854 46 H 5.802478 6.807018 8.362269 6.283860 3.965566 47 H 5.430536 6.941644 8.820985 7.491688 5.123296 48 H 6.718705 8.074662 9.859145 7.989125 5.622510 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438153 6.187995 4.650570 4.327994 47 H 4.723717 6.817597 6.074913 4.769187 4.904308 48 H 3.318255 5.105216 4.706136 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190485433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792058371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-4068.chk" B after Tr= 0.000011 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000013 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2755 395. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000031 0.000003790 0.000001206 2 9 0.000002250 0.000003245 0.000001472 3 9 -0.000001389 -0.000001109 -0.000000661 4 8 -0.000000675 -0.000000849 -0.000000397 5 7 0.000003362 -0.000000868 0.000000403 6 7 0.000003135 -0.000002567 -0.000000198 7 7 0.000005338 -0.000002045 0.000000418 8 7 -0.000001109 0.000000798 -0.000000013 9 7 -0.000003123 -0.000005871 -0.000002518 10 6 0.000004425 -0.000003172 -0.000000146 11 6 0.000004531 -0.000000579 0.000000834 12 6 0.000002220 0.000000469 0.000000588 13 6 0.000000298 0.000000684 0.000000238 14 6 -0.000000720 0.000002319 0.000000595 15 6 -0.000002669 0.000002560 0.000000268 16 6 -0.000000648 0.000002173 0.000000542 17 6 -0.000000425 0.000002554 0.000000745 18 6 -0.000000982 0.000000937 0.000000109 19 6 -0.000002726 -0.000004731 -0.000002044 20 6 -0.000001400 -0.000000512 -0.000000442 21 6 -0.000001000 -0.000000536 -0.000000359 22 6 -0.000001423 -0.000001886 -0.000000901 23 6 -0.000002300 -0.000003296 -0.000001518 24 6 -0.000002717 -0.000003312 -0.000001593 25 6 -0.000002279 -0.000001900 -0.000001080 26 6 0.000000305 0.000000918 0.000000319 27 6 -0.000000613 -0.000000217 -0.000000145 28 6 -0.000000521 -0.000000020 -0.000000091 29 6 0.000000395 0.000001306 0.000000477 30 6 0.000001327 0.000002387 0.000001079 31 6 0.000001324 0.000002132 0.000000982 32 1 0.000004637 -0.000004621 -0.000000525 33 1 0.000004877 0.000000764 0.000001229 34 1 -0.000000881 -0.000000822 -0.000000433 35 1 0.000000045 0.000003470 0.000001121 36 1 -0.000000221 0.000003021 0.000000913 37 1 -0.000000302 0.000000545 0.000000116 38 1 -0.000001094 -0.000001888 -0.000000822 39 1 -0.000003388 -0.000004398 -0.000002097 40 1 -0.000002614 -0.000001928 -0.000001153 41 1 -0.000001311 -0.000001261 -0.000000673 42 1 0.000000428 0.000001414 0.000000527 43 1 0.000002106 0.000003427 0.000001514 44 1 0.000002872 0.000001645 0.000001100 45 1 0.000002106 -0.000000014 0.000000426 46 1 -0.000003378 0.000001405 -0.000000244 47 1 -0.000003335 0.000003691 0.000000498 48 1 -0.000002706 0.000002748 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000015 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= -2.64D-11 DEPred=-3.87D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00216 0.00306 0.00350 0.00657 Eigenvalues --- 0.00867 0.01171 0.01432 0.01692 0.01799 Eigenvalues --- 0.01854 0.01893 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02243 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02383 0.02531 Eigenvalues --- 0.02690 0.02799 0.02851 0.03880 0.04589 Eigenvalues --- 0.04971 0.05051 0.05442 0.05457 0.05594 Eigenvalues --- 0.05709 0.05958 0.06063 0.06518 0.06911 Eigenvalues --- 0.07702 0.08103 0.08358 0.09633 0.12886 Eigenvalues --- 0.15077 0.15582 0.15903 0.15927 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16016 0.16027 Eigenvalues --- 0.16054 0.16115 0.16207 0.16874 0.17633 Eigenvalues --- 0.19114 0.19381 0.21635 0.22053 0.22295 Eigenvalues --- 0.22860 0.22933 0.23289 0.23889 0.24234 Eigenvalues --- 0.24611 0.24783 0.25000 0.25017 0.25092 Eigenvalues --- 0.25346 0.25713 0.25793 0.26515 0.27433 Eigenvalues --- 0.29615 0.30118 0.30863 0.31691 0.32709 Eigenvalues --- 0.33462 0.34178 0.34699 0.34962 0.35042 Eigenvalues --- 0.35093 0.35246 0.35353 0.35864 0.35952 Eigenvalues --- 0.35975 0.36007 0.36045 0.36076 0.36180 Eigenvalues --- 0.36458 0.36499 0.36616 0.37030 0.38513 Eigenvalues --- 0.39557 0.40776 0.41682 0.42914 0.43167 Eigenvalues --- 0.43473 0.44058 0.46142 0.46371 0.47061 Eigenvalues --- 0.47218 0.47412 0.47737 0.48240 0.48543 Eigenvalues --- 0.48874 0.49601 0.50514 0.52097 0.52822 Eigenvalues --- 0.53563 0.54016 0.55011 0.55958 0.60497 Eigenvalues --- 0.63933 0.67468 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.19124801D-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: 0.80376 0.19624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 -0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 -0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 -0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 0.00000 -0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.451862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901566 8.100685 6.703114 2 9 0 -1.707139 11.025983 3.033198 3 9 0 2.316903 9.183275 -0.078969 4 8 0 1.179266 8.317538 4.484315 5 7 0 1.080577 11.284217 4.983509 6 7 0 2.361967 11.070293 5.345127 7 7 0 2.167763 13.017909 4.215783 8 7 0 -0.478476 7.325600 6.511441 9 7 0 3.572288 4.011934 12.032589 10 6 0 2.969814 12.137004 4.863587 11 6 0 0.986152 12.441973 4.309053 12 6 0 0.046442 10.312768 5.238649 13 6 0 0.063906 9.133633 4.236210 14 6 0 -1.255965 8.316077 4.393503 15 6 0 -1.256768 7.085938 3.485357 16 6 0 -1.425138 7.892693 5.822011 17 6 0 -2.169914 7.374454 8.070356 18 6 0 -0.876121 7.028285 7.795048 19 6 0 2.818158 4.523541 11.316132 20 6 0 0.069866 6.386680 8.713199 21 6 0 -0.204458 6.282041 10.080698 22 6 0 0.690294 5.670404 10.936739 23 6 0 1.888762 5.153194 10.434665 24 6 0 2.176272 5.255932 9.071135 25 6 0 1.271771 5.867283 8.223118 26 6 0 0.189269 9.631603 2.808900 27 6 0 1.219466 9.178806 1.991250 28 6 0 1.313089 9.636220 0.689990 29 6 0 0.414738 10.538066 0.151302 30 6 0 -0.614917 11.000268 0.959065 31 6 0 -0.705587 10.541009 2.257561 32 1 0 4.028931 12.287434 4.991148 33 1 0 0.050768 12.814643 3.926047 34 1 0 1.005182 7.864191 5.326175 35 1 0 -2.084651 8.969947 4.122705 36 1 0 -2.727085 7.230726 8.979676 37 1 0 -1.118486 6.693100 10.485073 38 1 0 0.472182 5.595924 11.992045 39 1 0 3.102215 4.855709 8.684538 40 1 0 1.487711 5.941813 7.167875 41 1 0 1.940025 8.476310 2.378067 42 1 0 0.523890 10.870665 -0.869993 43 1 0 -1.342562 11.711136 0.596733 44 1 0 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6.238652 9.477070 4.996609 5.948156 18 C 2.538659 6.272750 8.765815 4.104600 5.463184 19 C 8.172584 11.461547 12.321229 7.984616 9.424863 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627299 10.862470 6.113709 7.256336 22 C 6.060636 9.843570 11.676127 6.991437 8.191958 23 C 6.749772 10.109494 11.267713 6.776660 8.243647 24 C 6.283676 9.210377 9.958323 5.604138 7.365423 25 C 4.971442 7.900718 9.000708 4.471124 6.314649 26 C 5.202104 2.364523 3.614915 2.348164 2.873062 27 C 6.351923 3.614241 2.343116 2.637949 3.661374 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737244 3.611890 2.346640 4.928514 4.934603 30 C 6.828649 2.344278 3.602020 4.779490 4.376240 31 C 5.526342 1.356436 4.054412 3.668097 3.342683 32 H 8.275959 6.190907 6.186512 4.912997 3.114369 33 H 6.216894 2.662089 5.861941 4.670024 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437976 35 H 2.842794 2.357292 6.088781 3.348067 4.014411 36 H 2.443359 7.127753 10.550512 6.053843 6.848243 37 H 4.411789 8.640071 11.384281 6.627787 7.495428 38 H 6.754909 10.700277 12.727194 8.017054 9.046900 39 H 7.106426 9.650896 9.805284 5.772682 7.688325 40 H 4.913501 7.290501 7.981941 3.597318 5.786061 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894439 43 H 7.263178 2.557091 4.498704 5.743642 5.029679 44 H 3.697313 2.322254 6.405754 3.345379 2.051825 45 H 3.621536 3.890921 6.706739 2.572183 2.056183 46 H 4.225615 4.805106 5.412150 2.562963 5.210229 47 H 3.539996 4.577394 6.403264 3.901180 5.932553 48 H 4.648206 3.725871 4.679933 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683937 0.000000 9 N 9.798340 12.007611 7.607375 0.000000 10 C 1.318799 1.356072 6.144570 10.852388 0.000000 11 C 2.201777 1.317803 5.759594 11.722059 2.082169 12 C 2.438614 3.586647 3.289181 9.914118 3.466210 13 C 3.203348 4.417492 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463980 10.009661 5.716440 15 C 5.694653 6.888339 3.133745 10.287101 6.728803 16 C 4.966561 6.461946 1.301183 8.865993 6.184526 17 C 6.451670 8.094551 2.300774 7.744592 7.705975 18 C 5.729324 7.612618 1.376286 6.844229 7.034465 19 C 8.872484 11.090187 6.465631 1.159209 9.981140 20 C 6.207565 8.282579 2.455603 5.378172 7.503028 21 C 7.206908 9.241026 3.728765 4.819448 8.460191 22 C 7.951065 10.066777 4.867131 3.501042 9.159493 23 C 7.819168 10.030258 5.070981 2.586522 8.998843 24 C 6.908286 9.155479 4.228859 3.502371 8.104463 25 C 6.045053 8.245785 2.849542 4.821491 7.312947 26 C 3.636330 4.166632 4.412748 11.318212 4.269685 27 C 4.016407 4.537237 5.171993 11.535200 4.479395 28 C 4.982671 4.959587 6.514443 12.860448 5.139803 29 C 5.572323 5.073728 7.181166 13.918531 5.593805 30 C 5.301348 4.735018 6.659631 13.747452 5.421048 31 C 4.384415 4.269169 5.337222 12.509205 4.779869 32 H 2.094159 2.144465 6.873704 10.875400 1.077325 33 H 3.224622 2.146377 6.090480 12.474166 3.139906 34 H 3.481425 5.398645 1.973874 8.148982 4.725537 35 H 5.067364 5.871770 3.315076 10.915544 6.010555 36 H 7.338302 8.952413 3.340273 7.704739 8.571372 37 H 7.595553 9.492452 4.074239 5.620215 8.829009 38 H 8.815981 10.882606 5.825165 3.481569 9.991937 39 H 7.093707 9.352244 4.862516 3.484591 8.224017 40 H 5.512535 7.697302 2.492322 5.633413 6.773977 41 H 3.963614 4.904609 4.925248 10.761261 4.543013 42 H 6.484296 5.760043 8.249715 14.926873 6.360826 43 H 6.056523 5.208413 7.413727 14.635993 6.081448 44 H 3.281913 3.901859 3.765095 10.638822 4.106363 45 H 2.611303 4.194431 2.693094 8.934748 3.809270 46 H 5.622741 7.068570 2.925827 9.532211 6.708464 47 H 6.654618 7.842655 3.442580 10.482862 7.720389 48 H 5.887551 6.796170 4.133664 11.228729 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056054 4.643758 4.773399 3.903998 4.683940 18 C 6.702853 4.263113 4.240456 3.656938 4.326852 19 C 10.731121 8.839308 8.886177 8.882826 9.191949 20 C 7.543384 5.242825 5.252543 4.913265 5.438680 21 C 8.524916 6.305169 6.508581 6.130836 6.726970 22 C 9.479868 7.377963 7.568581 7.321301 7.830574 23 C 9.563687 7.550757 7.589126 7.509246 7.869100 24 C 8.702470 6.692960 6.547912 6.559343 6.807025 25 C 7.656894 5.492797 5.293714 5.201152 5.506814 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009352 3.634206 2.525313 3.555683 3.569900 28 C 4.590943 4.769948 3.793247 4.696683 4.574077 29 C 4.608500 5.105633 4.333819 5.071958 5.082031 30 C 3.983009 4.384620 3.832076 4.405814 4.702776 31 C 3.268680 3.082941 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694078 4.707777 5.892530 34 H 4.689455 2.631040 1.919767 2.487341 3.018394 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922117 5.584508 5.823329 4.937121 5.689493 37 H 8.696107 6.479509 6.811942 6.305568 7.012094 38 H 10.303442 8.248530 8.534345 8.253700 8.807562 39 H 9.009660 7.140826 6.878922 7.027151 7.141857 40 H 7.118743 4.990433 4.561753 4.567497 4.733088 41 H 4.512767 3.891165 2.721137 3.781800 3.657691 42 H 5.431871 6.152618 5.413148 6.115406 6.038541 43 H 4.442787 5.043030 4.676267 5.094055 5.453803 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176916 4.172755 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265298 6.738288 27 C 4.829363 7.190210 6.534546 10.544227 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132343 7.910470 12.688689 9.048796 31 C 4.498515 6.779374 6.559884 11.431728 7.715895 32 H 7.053436 8.487907 7.718811 10.087092 8.021643 33 H 5.477095 7.190436 7.022124 11.446142 8.014730 34 H 2.480548 4.225116 3.214556 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274642 9.812467 6.928055 42 H 7.579574 9.970452 9.581588 13.930229 10.590081 43 H 6.472315 8.680229 8.600140 13.560186 9.809272 44 H 3.046103 4.663371 4.600724 9.539930 5.745621 45 H 2.628581 3.926662 3.452492 7.857409 4.313115 46 H 2.745295 4.784959 4.142603 8.473592 5.016051 47 H 2.699471 4.527518 4.395828 9.379250 5.559914 48 H 3.427649 5.714218 5.375812 10.151181 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055600 9.005371 7.893685 6.682489 27 C 8.709648 9.623445 9.377887 8.150410 7.057273 28 C 10.086568 11.005064 10.741862 9.496083 8.423455 29 C 10.820815 11.836204 11.701160 10.515101 9.365091 30 C 10.277856 11.387055 11.412435 10.324428 9.092502 31 C 8.921402 10.049847 10.130362 9.091861 7.832083 32 H 8.938112 9.501666 9.225486 8.337905 7.698435 33 H 8.978850 10.029903 10.219497 9.387428 8.259629 34 H 5.154795 6.032436 5.850375 4.711602 3.528595 35 H 6.801296 8.063397 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291209 9.093174 8.715188 7.431272 6.435698 42 H 11.895528 12.902299 12.741571 11.536100 10.405662 43 H 10.987081 12.146551 12.256956 11.219062 9.957264 44 H 6.704998 7.876266 8.210052 7.452331 6.204450 45 H 5.303689 6.351533 6.569729 5.802714 4.636760 46 H 6.366116 7.340964 7.213174 6.059884 4.840201 47 H 6.751258 7.895273 8.042116 7.079217 5.778774 48 H 7.782363 8.869585 8.853206 7.735904 6.466313 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153256 5.736261 6.288623 6.283296 33 H 3.376232 4.281191 4.708279 4.423118 3.540914 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937290 9.110483 37 H 8.322780 9.153677 10.512762 11.131997 10.466619 38 H 10.034784 10.649478 12.031939 12.830871 12.333506 39 H 8.112800 8.187430 9.485096 10.598482 10.547777 40 H 5.856719 6.111262 7.459365 8.456306 8.279996 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359962 3.613393 4.718590 5.486199 5.324564 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215796 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739177 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416840 5.368462 5.232421 0.000000 35 H 2.801575 7.009693 4.402314 3.495440 0.000000 36 H 7.760880 9.333939 8.027188 5.261099 5.198824 37 H 9.092242 9.379536 9.047722 5.700496 6.826217 38 H 10.981858 10.316944 10.832720 7.061370 8.935767 39 H 9.387653 8.350477 9.762130 4.972636 8.039953 40 H 7.076323 7.173761 7.733695 2.705592 5.586092 41 H 3.358089 5.071133 4.978621 3.152771 4.414233 42 H 3.376666 6.974634 5.196623 6.903841 5.945103 43 H 2.129151 6.963903 3.774047 6.532879 4.527394 44 H 2.968442 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710344 2.390064 3.254259 46 H 4.352827 7.437198 6.381842 2.560855 3.053911 47 H 4.501097 8.582598 6.690338 3.847684 2.510264 48 H 3.199826 7.603750 5.766097 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846349 10.142967 7.364171 5.437879 42 H 10.992450 12.210118 13.901712 11.580868 9.477861 43 H 9.605452 11.090996 13.059183 11.496326 9.191053 44 H 5.524101 6.711368 8.681670 7.993063 5.787286 45 H 4.824069 5.490464 7.199785 6.328451 4.282836 46 H 5.802476 6.807018 8.362272 6.283873 3.965580 47 H 5.430529 6.941637 8.820982 7.491700 5.123309 48 H 6.718702 8.074662 9.859147 7.989135 5.622520 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374900 6.438150 6.187991 4.650570 4.327996 47 H 4.723718 6.817596 6.074912 4.769186 4.904309 48 H 3.318259 5.105215 4.706133 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189846857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791419813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000000 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2923 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2710 2659. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000003848 0.000001249 2 9 0.000002276 0.000003235 0.000001439 3 9 -0.000001358 -0.000001119 -0.000000687 4 8 -0.000000675 -0.000000822 -0.000000382 5 7 0.000003409 -0.000000868 0.000000426 6 7 0.000002954 -0.000002559 -0.000000195 7 7 0.000005387 -0.000001976 0.000000477 8 7 -0.000001100 0.000000759 -0.000000051 9 7 -0.000003097 -0.000005887 -0.000002493 10 6 0.000004465 -0.000003145 -0.000000207 11 6 0.000004502 -0.000000780 0.000000842 12 6 0.000002331 0.000000553 0.000000579 13 6 0.000000283 0.000000689 0.000000200 14 6 -0.000000719 0.000002331 0.000000578 15 6 -0.000002670 0.000002581 0.000000275 16 6 -0.000000658 0.000002131 0.000000573 17 6 -0.000000500 0.000002556 0.000000727 18 6 -0.000000993 0.000000983 0.000000066 19 6 -0.000002935 -0.000004591 -0.000002244 20 6 -0.000001390 -0.000000530 -0.000000405 21 6 -0.000000984 -0.000000518 -0.000000272 22 6 -0.000001263 -0.000001943 -0.000000954 23 6 -0.000002229 -0.000003348 -0.000001435 24 6 -0.000002750 -0.000003354 -0.000001427 25 6 -0.000002216 -0.000001969 -0.000001116 26 6 0.000000288 0.000000940 0.000000277 27 6 -0.000000653 -0.000000214 -0.000000074 28 6 -0.000000499 -0.000000039 -0.000000081 29 6 0.000000376 0.000001339 0.000000448 30 6 0.000001280 0.000002390 0.000001152 31 6 0.000001336 0.000002109 0.000000997 32 1 0.000004651 -0.000004621 -0.000000522 33 1 0.000004873 0.000000790 0.000001218 34 1 -0.000000905 -0.000000828 -0.000000451 35 1 0.000000044 0.000003441 0.000001113 36 1 -0.000000211 0.000003020 0.000000915 37 1 -0.000000293 0.000000581 0.000000110 38 1 -0.000001093 -0.000001851 -0.000000845 39 1 -0.000003427 -0.000004404 -0.000002109 40 1 -0.000002636 -0.000001937 -0.000001163 41 1 -0.000001309 -0.000001256 -0.000000684 42 1 0.000000438 0.000001415 0.000000508 43 1 0.000002113 0.000003422 0.000001505 44 1 0.000002862 0.000001641 0.000001112 45 1 0.000002099 -0.000000031 0.000000414 46 1 -0.000003364 0.000001397 -0.000000237 47 1 -0.000003331 0.000003695 0.000000497 48 1 -0.000002699 0.000002743 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000002042 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 0.000000048 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= 5.55D-11 DEPred=-2.45D-12 R=-2.26D+01 Trust test=-2.26D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00256 0.00284 0.00359 0.00649 Eigenvalues --- 0.00864 0.01171 0.01435 0.01692 0.01800 Eigenvalues --- 0.01851 0.01891 0.01944 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02235 0.02243 Eigenvalues --- 0.02253 0.02261 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02326 0.02381 0.02518 Eigenvalues --- 0.02677 0.02791 0.02850 0.03876 0.04587 Eigenvalues --- 0.04941 0.05036 0.05410 0.05450 0.05594 Eigenvalues --- 0.05709 0.05967 0.05975 0.06520 0.06870 Eigenvalues --- 0.07689 0.08006 0.08348 0.09630 0.12880 Eigenvalues --- 0.14932 0.15575 0.15899 0.15920 0.15999 Eigenvalues --- 0.16000 0.16003 0.16009 0.16015 0.16026 Eigenvalues --- 0.16053 0.16114 0.16202 0.16872 0.17623 Eigenvalues --- 0.19103 0.19389 0.21549 0.22051 0.22323 Eigenvalues --- 0.22892 0.22902 0.23261 0.23889 0.24228 Eigenvalues --- 0.24608 0.24773 0.24992 0.24998 0.25071 Eigenvalues --- 0.25338 0.25696 0.25794 0.26397 0.27443 Eigenvalues --- 0.29616 0.30093 0.30867 0.31583 0.32698 Eigenvalues --- 0.33490 0.34244 0.34671 0.34961 0.35040 Eigenvalues --- 0.35092 0.35231 0.35353 0.35861 0.35952 Eigenvalues --- 0.35967 0.36006 0.36047 0.36073 0.36176 Eigenvalues --- 0.36456 0.36497 0.36631 0.37017 0.38543 Eigenvalues --- 0.39572 0.40795 0.41610 0.42874 0.43106 Eigenvalues --- 0.43543 0.44018 0.46140 0.46400 0.47031 Eigenvalues --- 0.47142 0.47370 0.47687 0.48236 0.48509 Eigenvalues --- 0.48870 0.49580 0.50481 0.52060 0.52724 Eigenvalues --- 0.53570 0.53988 0.55032 0.55975 0.60515 Eigenvalues --- 0.63868 0.67471 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.72935527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99839670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 -0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 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D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.794606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901554 8.100709 6.703120 2 9 0 -1.707150 11.025967 3.033186 3 9 0 2.316926 9.183291 -0.078956 4 8 0 1.179272 8.317550 4.484323 5 7 0 1.080556 11.284228 4.983513 6 7 0 2.361945 11.070317 5.345145 7 7 0 2.167736 13.017926 4.215791 8 7 0 -0.478476 7.325590 6.511436 9 7 0 3.572278 4.011900 12.032575 10 6 0 2.969788 12.137031 4.863607 11 6 0 0.986129 12.441980 4.309051 12 6 0 0.046428 10.312772 5.238648 13 6 0 0.063907 9.133635 4.236211 14 6 0 -1.255960 8.316069 4.393499 15 6 0 -1.256747 7.085927 3.485358 16 6 0 -1.425135 7.892690 5.822008 17 6 0 -2.169901 7.374479 8.070363 18 6 0 -0.876115 7.028291 7.795047 19 6 0 2.818151 4.523514 11.316120 20 6 0 0.069869 6.386679 8.713196 21 6 0 -0.204424 6.282098 10.080706 22 6 0 0.690325 5.670451 10.936745 23 6 0 1.888758 5.153176 10.434656 24 6 0 2.176238 5.255857 9.071115 25 6 0 1.271740 5.867217 8.223101 26 6 0 0.189273 9.631603 2.808901 27 6 0 1.219478 9.178816 1.991257 28 6 0 1.313104 9.636228 0.689997 29 6 0 0.414747 10.538066 0.151303 30 6 0 -0.614916 11.000259 0.959059 31 6 0 -0.705589 10.541001 2.257555 32 1 0 4.028902 12.287470 4.991178 33 1 0 0.050745 12.814639 3.926033 34 1 0 1.005185 7.864198 5.326180 35 1 0 -2.084649 8.969932 4.122695 36 1 0 -2.727069 7.230761 8.979687 37 1 0 -1.118424 6.693211 10.485090 38 1 0 0.472237 5.596017 11.992059 39 1 0 3.102154 4.855583 8.684508 40 1 0 1.487656 5.941704 7.167850 41 1 0 1.940041 8.476326 2.378079 42 1 0 0.523902 10.870663 -0.869992 43 1 0 -1.342566 11.711120 0.596722 44 1 0 -0.908186 10.830487 5.204893 45 1 0 0.196272 9.918737 6.241035 46 1 0 -0.403613 6.452330 3.719987 47 1 0 -2.170064 6.510788 3.625971 48 1 0 -1.192562 7.383733 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842742 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650077 4.215774 4.781975 0.000000 5 N 5.380431 3.412005 5.618820 3.010002 0.000000 6 N 6.194117 4.680241 5.743150 3.117283 1.348515 7 N 7.487558 4.514553 5.759473 4.810686 2.185650 8 N 2.551247 5.225002 7.395850 2.800232 4.520613 9 N 9.329092 12.572131 13.229073 9.013390 10.429990 10 C 7.358557 5.143798 5.794803 4.235356 2.076258 11 C 6.300181 3.299496 5.625360 4.132668 1.343207 12 C 3.965917 2.906500 5.891332 2.415212 1.441611 13 C 3.993311 2.857416 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789684 2.436925 3.823270 15 C 3.753554 3.991395 5.465749 2.906719 5.033209 16 C 1.731890 4.204103 7.105635 2.958520 4.299313 17 C 1.712331 6.238642 9.477068 4.996601 5.948130 18 C 2.538659 6.272747 8.765813 4.104595 5.463176 19 C 8.172583 11.461554 12.321222 7.984615 9.424882 20 C 3.975885 7.546079 9.495907 4.779373 6.238430 21 C 4.689343 8.627283 10.862452 6.113688 7.256297 22 C 6.060637 9.843559 11.676110 6.991419 8.191931 23 C 6.749770 10.109499 11.267706 6.776658 8.243661 24 C 6.283674 9.210399 9.958330 5.604156 7.365478 25 C 4.971440 7.900740 9.000717 4.471145 6.314704 26 C 5.202095 2.364523 3.614915 2.348165 2.873064 27 C 6.351919 3.614240 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737239 3.611889 2.346640 4.928514 4.934604 30 C 6.828641 2.344278 3.602020 4.779490 4.376242 31 C 5.526331 1.356436 4.054412 3.668096 3.342686 32 H 8.275925 6.190914 6.186522 4.913000 3.114369 33 H 6.216866 2.662089 5.861928 4.670018 2.126249 34 H 4.149037 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357290 6.088781 3.348068 4.014412 36 H 2.443360 7.127741 10.550510 6.053833 6.848212 37 H 4.411791 8.640037 11.384253 6.627751 7.495352 38 H 6.754911 10.700256 12.727168 8.017027 9.046850 39 H 7.106423 9.650931 9.805302 5.772715 7.688413 40 H 4.913496 7.290539 7.981965 3.597368 5.786158 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894440 43 H 7.263168 2.557091 4.498704 5.743642 5.029682 44 H 3.697281 2.322254 6.405752 3.345378 2.051825 45 H 3.621502 3.890921 6.706739 2.572183 2.056182 46 H 4.225630 4.805107 5.412158 2.562963 5.210230 47 H 3.540025 4.577393 6.403268 3.901181 5.932553 48 H 4.648222 3.725873 4.679935 3.267333 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683944 0.000000 9 N 9.798361 12.007637 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852412 0.000000 11 C 2.201776 1.317803 5.759601 11.722083 2.082169 12 C 2.438613 3.586647 3.289190 9.914134 3.466210 13 C 3.203351 4.417491 2.956324 9.966149 4.225892 14 C 4.645509 5.818998 2.463978 10.009657 5.716441 15 C 5.694656 6.888340 3.133735 10.287081 6.728805 16 C 4.966556 6.461942 1.301183 8.865992 6.184522 17 C 6.451640 8.094523 2.300774 7.744591 7.705945 18 C 5.729313 7.612610 1.376286 6.844228 7.034454 19 C 8.872502 11.090209 6.465629 1.159209 9.981160 20 C 6.207563 8.282580 2.455603 5.378170 7.503027 21 C 7.206859 9.240982 3.728762 4.819448 8.460141 22 C 7.951028 10.066744 4.867128 3.501042 9.159454 23 C 7.819180 10.030274 5.070979 2.586522 8.998858 24 C 6.908349 9.155543 4.228860 3.502371 8.104530 25 C 6.045115 8.245846 2.849544 4.821490 7.313011 26 C 3.636336 4.166634 4.412749 11.318214 4.269690 27 C 4.016413 4.537236 5.171993 11.535196 4.479400 28 C 4.982678 4.959586 6.514442 12.860444 5.139809 29 C 5.572331 5.073730 7.181166 13.918529 5.593812 30 C 5.301355 4.735022 6.659632 13.747455 5.421056 31 C 4.384421 4.269173 5.337223 12.509209 4.779876 32 H 2.094159 2.144465 6.873710 10.875424 1.077325 33 H 3.224622 2.146377 6.090487 12.474191 3.139906 34 H 3.481430 5.398647 1.973874 8.148981 4.725541 35 H 5.067366 5.871771 3.315077 10.915544 6.010558 36 H 7.338266 8.952379 3.340273 7.704736 8.571335 37 H 7.595463 9.492364 4.074232 5.620216 8.828914 38 H 8.815918 10.882545 5.825161 3.481569 9.991869 39 H 7.093812 9.352348 4.862519 3.484590 8.224128 40 H 5.512650 7.697407 2.492327 5.633413 6.774092 41 H 3.963619 4.904606 4.925247 10.761255 4.543016 42 H 6.484304 5.760045 8.249714 14.926871 6.360834 43 H 6.056530 5.208418 7.413728 14.635997 6.081456 44 H 3.281912 3.901859 3.765104 10.638841 4.106363 45 H 2.611302 4.194431 2.693104 8.934768 3.809269 46 H 5.622744 7.068572 2.925812 9.532184 6.708467 47 H 6.654621 7.842655 3.442570 10.482840 7.720391 48 H 5.887554 6.796171 4.133654 11.228707 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891816 2.504384 1.499503 2.477732 17 C 7.056030 4.643737 4.773390 3.903999 4.683949 18 C 6.702846 4.263107 4.240452 3.656937 4.326849 19 C 10.731142 8.839323 8.886180 8.882822 9.191930 20 C 7.543387 5.242828 5.252542 4.913263 5.438672 21 C 8.524878 6.305140 6.508562 6.130830 6.726971 22 C 9.479842 7.377944 7.568566 7.321296 7.830570 23 C 9.563704 7.550769 7.589128 7.509242 7.869083 24 C 8.702527 6.693003 6.547932 6.559342 6.806998 25 C 7.656948 5.492842 5.293736 5.201153 5.506788 26 C 3.283846 2.527462 1.516873 2.516005 3.004836 27 C 4.009347 3.634205 2.525313 3.555685 3.569904 28 C 4.590938 4.769948 3.793247 4.696684 4.574081 29 C 4.608496 5.105633 4.333819 5.071958 5.082035 30 C 3.983008 4.384620 3.832076 4.405814 4.702779 31 C 3.268679 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567142 33 H 1.077275 2.825299 3.694073 4.707774 5.892527 34 H 4.689456 2.631044 1.919768 2.487340 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922088 5.584483 5.823318 4.937122 5.689505 37 H 8.696030 6.479449 6.811907 6.305558 7.012105 38 H 10.303392 8.248494 8.534322 8.253693 8.807563 39 H 9.009750 7.140891 6.878955 7.027153 7.141821 40 H 7.118837 4.990511 4.561797 4.567500 4.733047 41 H 4.512761 3.891164 2.721137 3.781801 3.657695 42 H 5.431867 6.152618 5.413148 6.115407 6.038544 43 H 4.442788 5.043030 4.676267 5.094054 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844453 4.210681 46 H 6.176915 4.172754 2.770281 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466135 4.218962 0.000000 21 C 4.713878 3.016268 2.496439 3.708750 1.398662 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427313 2.791650 24 C 5.520822 4.937509 3.753229 2.447125 2.417365 25 C 4.140160 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724854 10.265299 6.738286 27 C 4.829363 7.190205 6.534543 10.544224 7.368996 28 C 6.072513 8.468567 7.878817 11.887788 8.745109 29 C 6.522275 8.910679 8.509505 12.907529 9.521500 30 C 5.827668 8.132337 7.910467 12.688691 9.048795 31 C 4.498513 6.779366 6.559881 11.431731 7.715895 32 H 7.053431 8.487875 7.718799 10.087112 8.021640 33 H 5.477091 7.190416 7.022120 11.446164 8.014734 34 H 2.480547 4.225108 3.214551 7.094109 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598300 2.933659 37 H 4.824640 2.720412 2.721640 4.571085 2.155368 38 H 6.851587 5.052081 4.635123 2.666546 3.396761 39 H 6.157456 5.875081 4.619354 2.667641 3.397032 40 H 3.755261 4.030521 2.676091 4.581443 2.143879 41 H 4.850329 7.106883 6.274639 9.812461 6.928050 42 H 7.579574 9.970448 9.581586 13.930226 10.590078 43 H 6.472313 8.680221 8.600137 13.560189 9.809271 44 H 3.046099 4.663350 4.600720 9.539947 5.745626 45 H 2.628575 3.926635 3.452484 7.857427 4.313119 46 H 2.745294 4.784966 4.142597 8.473566 5.016038 47 H 2.699473 4.527536 4.395829 9.379229 5.559907 48 H 3.427650 5.714227 5.375810 10.151161 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015818 9.055585 9.005371 7.893701 6.682507 27 C 8.709630 9.623428 9.377884 8.150423 7.057287 28 C 10.086550 11.005048 10.741858 9.496094 8.423468 29 C 10.820798 11.836189 11.701158 10.515114 9.365105 30 C 10.277839 11.387041 11.412436 10.324444 9.092518 31 C 8.921385 10.049834 10.130364 9.091880 7.832102 32 H 8.938056 9.501621 9.225499 8.337976 7.698501 33 H 8.978819 10.029883 10.219515 9.387480 8.259678 34 H 5.154775 6.032420 5.850373 4.711618 3.528616 35 H 6.801293 8.063394 8.378332 7.512415 6.140482 36 H 2.911346 4.235944 5.266797 5.286872 4.292103 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151311 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137043 1.079687 41 H 8.291190 9.093156 8.715182 7.431282 6.435710 42 H 11.895511 12.902284 12.741568 11.536112 10.405675 43 H 10.987065 12.146538 12.256958 11.219079 9.957281 44 H 6.704974 7.876251 8.210066 7.452372 6.204491 45 H 5.303656 6.351512 6.569744 5.802764 4.636812 46 H 6.366113 7.340955 7.213151 6.059848 4.840166 47 H 6.751270 7.895277 8.042098 7.079180 5.778738 48 H 7.782361 8.869578 8.853188 7.735877 6.466288 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153515 5.153264 5.736271 6.288635 6.283307 33 H 3.376224 4.281180 4.708266 4.423106 3.540906 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235171 8.258832 9.530384 9.937285 9.110476 37 H 8.322747 9.153645 10.512732 11.131967 10.466587 38 H 10.034760 10.649453 12.031914 12.830847 12.333483 39 H 8.112830 8.187455 9.485119 10.598507 10.547806 40 H 5.856757 6.111295 7.459394 8.456335 8.280028 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359966 3.613400 4.718598 5.486206 5.324568 47 H 3.996694 4.612988 5.524562 5.913842 5.448509 48 H 2.664249 3.040056 3.796816 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739186 0.000000 33 H 2.919809 4.151888 0.000000 34 H 4.416841 5.368466 5.232421 0.000000 35 H 2.801573 7.009696 4.402313 3.495440 0.000000 36 H 7.760871 9.333898 8.027164 5.261090 5.198826 37 H 9.092209 9.379434 9.047655 5.700463 6.826209 38 H 10.981835 10.316867 10.832679 7.061346 8.935763 39 H 9.387684 8.350599 9.762210 4.972666 8.039958 40 H 7.076359 7.173882 7.733778 2.705644 5.586098 41 H 3.358089 5.071139 4.978610 3.152770 4.414234 42 H 3.376667 6.974646 5.196612 6.903841 5.945102 43 H 2.129151 6.963914 3.774040 6.532880 4.527393 44 H 2.968442 5.152021 2.547919 3.531936 2.452934 45 H 4.131426 4.675692 3.710345 2.390069 3.254259 46 H 4.352830 7.437203 6.381839 2.560848 3.053911 47 H 4.501097 8.582601 6.690334 3.847680 2.510263 48 H 3.199828 7.603755 5.766093 3.659097 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267804 0.000000 38 H 4.688532 2.450509 0.000000 39 H 6.301463 4.942899 4.290058 0.000000 40 H 4.765325 4.284915 4.942020 2.467087 0.000000 41 H 8.180133 8.846318 10.142940 7.364193 5.437911 42 H 10.992446 12.210088 13.901687 11.580892 9.477888 43 H 9.605444 11.090964 13.059161 11.496356 9.191085 44 H 5.524078 6.711314 8.681640 7.993124 5.787354 45 H 4.824039 5.490396 7.199745 6.328526 4.282926 46 H 5.802486 6.807026 8.362270 6.283826 3.965526 47 H 5.430552 6.941667 8.820997 7.491648 5.123249 48 H 6.718714 8.074668 9.859145 7.989100 5.622484 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374906 6.438157 6.187995 4.650570 4.327993 47 H 4.723721 6.817599 6.074912 4.769186 4.904307 48 H 3.318258 5.105219 4.706137 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3192322754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793895667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000016 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3011 1631. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000089 0.000003788 0.000001158 2 9 0.000002125 0.000003322 0.000001568 3 9 -0.000001461 -0.000001084 -0.000000600 4 8 -0.000000560 -0.000000834 -0.000000440 5 7 0.000003498 -0.000000717 0.000000244 6 7 0.000003645 -0.000002593 0.000000022 7 7 0.000005130 -0.000002109 0.000000353 8 7 -0.000001227 0.000000785 0.000000097 9 7 -0.000003115 -0.000005864 -0.000002506 10 6 0.000004264 -0.000003439 -0.000000050 11 6 0.000004447 -0.000000179 0.000000669 12 6 0.000001971 0.000000153 0.000000578 13 6 0.000000197 0.000000600 0.000000328 14 6 -0.000000662 0.000002322 0.000000649 15 6 -0.000002654 0.000002591 0.000000306 16 6 -0.000000548 0.000002159 0.000000593 17 6 -0.000000299 0.000002521 0.000000700 18 6 -0.000000885 0.000000898 0.000000167 19 6 -0.000002582 -0.000004842 -0.000001918 20 6 -0.000001441 -0.000000476 -0.000000558 21 6 -0.000001007 -0.000000525 -0.000000447 22 6 -0.000001583 -0.000001837 -0.000000857 23 6 -0.000002322 -0.000003265 -0.000001601 24 6 -0.000002695 -0.000003261 -0.000001748 25 6 -0.000002352 -0.000001870 -0.000001029 26 6 0.000000479 0.000000753 0.000000515 27 6 -0.000000376 -0.000000282 -0.000000420 28 6 -0.000000692 0.000000080 -0.000000031 29 6 0.000000567 0.000001172 0.000000504 30 6 0.000001453 0.000002415 0.000000801 31 6 0.000001118 0.000002327 0.000000918 32 1 0.000004637 -0.000004617 -0.000000543 33 1 0.000004909 0.000000753 0.000001281 34 1 -0.000000934 -0.000000846 -0.000000420 35 1 -0.000000011 0.000003493 0.000001097 36 1 -0.000000251 0.000003047 0.000000933 37 1 -0.000000305 0.000000501 0.000000138 38 1 -0.000001104 -0.000001905 -0.000000795 39 1 -0.000003375 -0.000004386 -0.000002090 40 1 -0.000002586 -0.000001925 -0.000001126 41 1 -0.000001358 -0.000001239 -0.000000673 42 1 0.000000393 0.000001405 0.000000600 43 1 0.000002087 0.000003432 0.000001539 44 1 0.000002809 0.000001732 0.000001092 45 1 0.000002156 -0.000000018 0.000000436 46 1 -0.000003368 0.000001408 -0.000000233 47 1 -0.000003335 0.000003695 0.000000499 48 1 -0.000002709 0.000002759 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000067 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= -4.05D-11 DEPred=-1.79D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00223 0.00320 0.00350 0.00656 Eigenvalues --- 0.00872 0.01172 0.01442 0.01692 0.01801 Eigenvalues --- 0.01853 0.01896 0.01945 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02238 0.02244 Eigenvalues --- 0.02253 0.02261 0.02274 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02325 0.02385 0.02532 Eigenvalues --- 0.02700 0.02808 0.02849 0.03877 0.04590 Eigenvalues --- 0.04980 0.05060 0.05442 0.05467 0.05593 Eigenvalues --- 0.05709 0.05922 0.06005 0.06519 0.06910 Eigenvalues --- 0.07703 0.08147 0.08360 0.09623 0.12893 Eigenvalues --- 0.15072 0.15572 0.15903 0.15930 0.16000 Eigenvalues --- 0.16002 0.16003 0.16010 0.16013 0.16028 Eigenvalues --- 0.16059 0.16107 0.16211 0.16888 0.17633 Eigenvalues --- 0.19108 0.19390 0.21693 0.22053 0.22284 Eigenvalues --- 0.22859 0.22933 0.23300 0.23885 0.24263 Eigenvalues --- 0.24614 0.24769 0.24995 0.25000 0.25080 Eigenvalues --- 0.25337 0.25695 0.25804 0.26450 0.27430 Eigenvalues --- 0.29615 0.30100 0.30864 0.31759 0.32739 Eigenvalues --- 0.33449 0.34160 0.34723 0.34962 0.35044 Eigenvalues --- 0.35097 0.35233 0.35353 0.35864 0.35952 Eigenvalues --- 0.35974 0.36007 0.36044 0.36074 0.36183 Eigenvalues --- 0.36457 0.36499 0.36621 0.37053 0.38514 Eigenvalues --- 0.39559 0.40747 0.41694 0.42913 0.43227 Eigenvalues --- 0.43503 0.44148 0.46149 0.46386 0.47100 Eigenvalues --- 0.47241 0.47423 0.47779 0.48240 0.48454 Eigenvalues --- 0.48880 0.49711 0.50492 0.52117 0.53096 Eigenvalues --- 0.53542 0.54071 0.54983 0.55945 0.60483 Eigenvalues --- 0.63953 0.67483 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.27557526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43374 0.56626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 0.00000 -0.00000 1.97214 A16 1.87934 0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 0.00000 -0.00000 1.86651 A24 1.90107 0.00000 0.00000 -0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 -0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 0.00000 -0.00000 2.14950 A41 2.14806 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92934 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 -0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 -0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 -0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 -0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 0.00000 2.04502 A69 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 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0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.109765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100699 6.703118 2 9 0 -1.707143 11.025975 3.033192 3 9 0 2.316915 9.183282 -0.078962 4 8 0 1.179269 8.317543 4.484319 5 7 0 1.080567 11.284222 4.983510 6 7 0 2.361957 11.070305 5.345133 7 7 0 2.167748 13.017918 4.215786 8 7 0 -0.478476 7.325595 6.511439 9 7 0 3.572283 4.011917 12.032582 10 6 0 2.969801 12.137018 4.863594 11 6 0 0.986140 12.441977 4.309053 12 6 0 0.046436 10.312770 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255963 8.316073 4.393501 15 6 0 -1.256758 7.085932 3.485358 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169907 7.374469 8.070360 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818154 4.523527 11.316125 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204443 6.282066 10.080701 22 6 0 0.690308 5.670423 10.936741 23 6 0 1.888760 5.153185 10.434660 24 6 0 2.176256 5.255898 9.071126 25 6 0 1.271757 5.867254 8.223110 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219472 9.178810 1.991253 28 6 0 1.313097 9.636223 0.689994 29 6 0 0.414743 10.538066 0.151303 30 6 0 -0.614915 11.000264 0.959062 31 6 0 -0.705587 10.541006 2.257558 32 1 0 4.028917 12.287452 4.991157 33 1 0 0.050754 12.814642 3.926043 34 1 0 1.005183 7.864194 5.326178 35 1 0 -2.084650 8.969940 4.122701 36 1 0 -2.727077 7.230747 8.979682 37 1 0 -1.118459 6.693148 10.485081 38 1 0 0.472206 5.595963 11.992051 39 1 0 3.102187 4.855653 8.684524 40 1 0 1.487686 5.941765 7.167864 41 1 0 1.940032 8.476317 2.378072 42 1 0 0.523897 10.870664 -0.869992 43 1 0 -1.342562 11.711129 0.596727 44 1 0 -0.908177 10.830488 5.204897 45 1 0 0.196282 9.918734 6.241035 46 1 0 -0.403626 6.452332 3.719983 47 1 0 -2.170077 6.510796 3.625974 48 1 0 -1.192576 7.383740 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380447 3.412002 5.618820 3.010004 0.000000 6 N 6.194134 4.680236 5.743143 3.117282 1.348515 7 N 7.487573 4.514548 5.759475 4.810689 2.185650 8 N 2.551247 5.225001 7.395851 2.800231 4.520610 9 N 9.329092 12.572127 13.229077 9.013390 10.429980 10 C 7.358573 5.143792 5.794798 4.235356 2.076258 11 C 6.300194 3.299493 5.625366 4.132672 1.343207 12 C 3.965931 2.906499 5.891332 2.415213 1.441611 13 C 3.993317 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753545 3.991396 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477069 4.996605 5.948143 18 C 2.538659 6.272749 8.765814 4.104597 5.463180 19 C 8.172584 11.461550 12.321225 7.984615 9.424873 20 C 3.975885 7.546078 9.495909 4.779374 6.238430 21 C 4.689343 8.627292 10.862462 6.113699 7.256320 22 C 6.060637 9.843566 11.676119 6.991429 8.191948 23 C 6.749771 10.109497 11.267709 6.776658 8.243654 24 C 6.283675 9.210387 9.958325 5.604145 7.365448 25 C 4.971441 7.900728 9.000711 4.471133 6.314674 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828646 2.344278 3.602020 4.779490 4.376240 31 C 5.526337 1.356436 4.054412 3.668097 3.342683 32 H 8.275942 6.190908 6.186513 4.912999 3.114369 33 H 6.216877 2.662089 5.861939 4.670023 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014411 36 H 2.443360 7.127746 10.550511 6.053838 6.848227 37 H 4.411790 8.640058 11.384269 6.627772 7.495396 38 H 6.754910 10.700268 12.727182 8.017042 9.046880 39 H 7.106425 9.650911 9.805290 5.772696 7.688365 40 H 4.913499 7.290517 7.981951 3.597340 5.786104 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263173 2.557091 4.498704 5.743642 5.029679 44 H 3.697295 2.322254 6.405754 3.345378 2.051825 45 H 3.621519 3.890921 6.706738 2.572183 2.056183 46 H 4.225622 4.805107 5.412154 2.562963 5.210230 47 H 3.540011 4.577394 6.403267 3.901180 5.932553 48 H 4.648214 3.725873 4.679934 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798352 12.007626 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852402 0.000000 11 C 2.201777 1.317803 5.759598 11.722071 2.082169 12 C 2.438614 3.586647 3.289186 9.914125 3.466210 13 C 3.203349 4.417492 2.956323 9.966147 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888339 3.133740 10.287091 6.728804 16 C 4.966559 6.461944 1.301183 8.865992 6.184524 17 C 6.451656 8.094536 2.300774 7.744592 7.705961 18 C 5.729321 7.612615 1.376286 6.844229 7.034461 19 C 8.872495 11.090200 6.465630 1.159209 9.981152 20 C 6.207567 8.282581 2.455603 5.378171 7.503030 21 C 7.206890 9.241008 3.728764 4.819448 8.460172 22 C 7.951052 10.066765 4.867130 3.501042 9.159479 23 C 7.819176 10.030268 5.070980 2.586522 8.998853 24 C 6.908316 9.155509 4.228859 3.502371 8.104495 25 C 6.045083 8.245814 2.849543 4.821491 7.312978 26 C 3.636331 4.166633 4.412749 11.318213 4.269686 27 C 4.016408 4.537238 5.171993 11.535197 4.479395 28 C 4.982672 4.959587 6.514443 12.860445 5.139804 29 C 5.572323 5.073728 7.181166 13.918530 5.593805 30 C 5.301348 4.735018 6.659632 13.747453 5.421049 31 C 4.384416 4.269169 5.337223 12.509207 4.779870 32 H 2.094159 2.144465 6.873709 10.875416 1.077325 33 H 3.224622 2.146377 6.090484 12.474177 3.139906 34 H 3.481429 5.398648 1.973874 8.148981 4.725541 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338285 8.952395 3.340273 7.704739 8.571354 37 H 7.595517 9.492415 4.074236 5.620215 8.828970 38 H 8.815957 10.882581 5.825163 3.481569 9.991911 39 H 7.093756 9.352292 4.862516 3.484591 8.224069 40 H 5.512587 7.697350 2.492323 5.633413 6.774030 41 H 3.963615 4.904609 4.925248 10.761257 4.543014 42 H 6.484296 5.760042 8.249715 14.926871 6.360826 43 H 6.056523 5.208412 7.413728 14.635994 6.081448 44 H 3.281913 3.901859 3.765099 10.638830 4.106363 45 H 2.611303 4.194431 2.693100 8.934757 3.809270 46 H 5.622743 7.068572 2.925819 9.532197 6.708465 47 H 6.654619 7.842655 3.442575 10.482851 7.720390 48 H 5.887552 6.796171 4.133659 11.228717 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643747 4.773394 3.903999 4.683945 18 C 6.702849 4.263110 4.240454 3.656937 4.326850 19 C 10.731132 8.839315 8.886178 8.882824 9.191939 20 C 7.543386 5.242827 5.252543 4.913264 5.438676 21 C 8.524900 6.305156 6.508573 6.130834 6.726969 22 C 9.479858 7.377955 7.568574 7.321299 7.830571 23 C 9.563696 7.550763 7.589127 7.509244 7.869091 24 C 8.702496 6.692979 6.547920 6.559342 6.807012 25 C 7.656919 5.492817 5.293723 5.201152 5.506801 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009352 3.634206 2.525313 3.555684 3.569902 28 C 4.590942 4.769948 3.793247 4.696683 4.574079 29 C 4.608499 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637696 7.567139 33 H 1.077275 2.825299 3.694077 4.707776 5.892530 34 H 4.689457 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922100 5.584494 5.823323 4.937121 5.689500 37 H 8.696074 6.479484 6.811927 6.305564 7.012099 38 H 10.303421 8.248515 8.534335 8.253697 8.807562 39 H 9.009701 7.140854 6.878936 7.027151 7.141840 40 H 7.118785 4.990467 4.561772 4.567498 4.733069 41 H 4.512766 3.891164 2.721137 3.781801 3.657693 42 H 5.431870 6.152617 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210682 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427313 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724855 10.265298 6.738287 27 C 4.829364 7.190207 6.534545 10.544225 7.368997 28 C 6.072513 8.468569 7.878819 11.887789 8.745111 29 C 6.522276 8.910681 8.509507 12.907530 9.521502 30 C 5.827669 8.132340 7.910469 12.688690 9.048796 31 C 4.498515 6.779370 6.559883 11.431730 7.715895 32 H 7.053434 8.487893 7.718807 10.087106 8.021645 33 H 5.477092 7.190423 7.022121 11.446152 8.014731 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812463 6.928053 42 H 7.579574 9.970450 9.581587 13.930227 10.590080 43 H 6.472315 8.680225 8.600139 13.560187 9.809272 44 H 3.046100 4.663359 4.600721 9.539938 5.745623 45 H 2.628579 3.926649 3.452488 7.857417 4.313117 46 H 2.745294 4.784963 4.142599 8.473579 5.016044 47 H 2.699472 4.527527 4.395828 9.379239 5.559910 48 H 3.427650 5.714223 5.375811 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015828 9.055594 9.005371 7.893692 6.682497 27 C 8.709640 9.623437 9.377885 8.150415 7.057278 28 C 10.086560 11.005057 10.741860 9.496087 8.423460 29 C 10.820808 11.836197 11.701159 10.515106 9.365096 30 C 10.277849 11.387049 11.412436 10.324435 9.092509 31 C 8.921395 10.049842 10.130363 9.091869 7.832091 32 H 8.938091 9.501650 9.225496 8.337940 7.698467 33 H 8.978836 10.029894 10.219505 9.387451 8.259651 34 H 5.154786 6.032429 5.850374 4.711609 3.528604 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291201 9.093166 8.715185 7.431276 6.435703 42 H 11.895520 12.902293 12.741569 11.536105 10.405668 43 H 10.987074 12.146546 12.256957 11.219069 9.957271 44 H 6.704987 7.876259 8.210058 7.452349 6.204467 45 H 5.303676 6.351524 6.569736 5.802736 4.636783 46 H 6.366114 7.340959 7.213162 6.059866 4.840184 47 H 6.751262 7.895274 8.042107 7.079200 5.778757 48 H 7.782361 8.869581 8.853197 7.735891 6.466301 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153257 5.736262 6.288624 6.283297 33 H 3.376231 4.281190 4.708277 4.423116 3.540913 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110479 37 H 8.322766 9.153663 10.512749 11.131985 10.466606 38 H 10.034774 10.649467 12.031928 12.830861 12.333497 39 H 8.112813 8.187440 9.485105 10.598492 10.547789 40 H 5.856735 6.111276 7.459377 8.456318 8.280010 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613397 4.718595 5.486203 5.324567 47 H 3.996694 4.612987 5.524561 5.913842 5.448510 48 H 2.664249 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919815 4.151888 0.000000 34 H 4.416841 5.368466 5.232423 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760876 9.333920 8.027173 5.261094 5.198825 37 H 9.092228 9.379495 9.047692 5.700482 6.826214 38 H 10.981848 10.316915 10.832702 7.061359 8.935765 39 H 9.387666 8.350535 9.762166 4.972649 8.039955 40 H 7.076338 7.173817 7.733732 2.705614 5.586094 41 H 3.358089 5.071135 4.978620 3.152771 4.414233 42 H 3.376667 6.974634 5.196621 6.903841 5.945103 43 H 2.129151 6.963903 3.774045 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254259 46 H 4.352829 7.437200 6.381842 2.560851 3.053911 47 H 4.501097 8.582599 6.690336 3.847681 2.510263 48 H 3.199828 7.603751 5.766097 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846336 10.142955 7.364180 5.437892 42 H 10.992448 12.210105 13.901701 11.580877 9.477872 43 H 9.605448 11.090983 13.059174 11.496339 9.191066 44 H 5.524087 6.711345 8.681657 7.993090 5.787315 45 H 4.824054 5.490435 7.199768 6.328484 4.282875 46 H 5.802481 6.807021 8.362270 6.283850 3.965554 47 H 5.430541 6.941650 8.820988 7.491675 5.123282 48 H 6.718708 8.074664 9.859145 7.989117 5.622503 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650570 4.327994 47 H 4.723719 6.817599 6.074913 4.769186 4.904308 48 H 3.318258 5.105218 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191399177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792972098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000010 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2940 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3333 2864. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000050 0.000003834 0.000001203 2 9 0.000002228 0.000003254 0.000001489 3 9 -0.000001399 -0.000001109 -0.000000652 4 8 -0.000000653 -0.000000839 -0.000000411 5 7 0.000003276 -0.000000825 0.000000387 6 7 0.000003263 -0.000002612 -0.000000147 7 7 0.000005261 -0.000002078 0.000000423 8 7 -0.000001125 0.000000759 0.000000065 9 7 -0.000003115 -0.000005877 -0.000002514 10 6 0.000004386 -0.000003149 -0.000000152 11 6 0.000004623 -0.000000497 0.000000767 12 6 0.000002163 0.000000397 0.000000592 13 6 0.000000289 0.000000703 0.000000269 14 6 -0.000000696 0.000002312 0.000000591 15 6 -0.000002648 0.000002554 0.000000267 16 6 -0.000000664 0.000002171 0.000000550 17 6 -0.000000343 0.000002513 0.000000709 18 6 -0.000000977 0.000000941 0.000000139 19 6 -0.000002662 -0.000004777 -0.000001976 20 6 -0.000001431 -0.000000491 -0.000000478 21 6 -0.000000975 -0.000000517 -0.000000390 22 6 -0.000001474 -0.000001858 -0.000000881 23 6 -0.000002343 -0.000003266 -0.000001553 24 6 -0.000002721 -0.000003305 -0.000001667 25 6 -0.000002308 -0.000001918 -0.000001061 26 6 0.000000310 0.000000903 0.000000350 27 6 -0.000000578 -0.000000232 -0.000000182 28 6 -0.000000549 0.000000009 -0.000000109 29 6 0.000000408 0.000001288 0.000000498 30 6 0.000001351 0.000002383 0.000001055 31 6 0.000001303 0.000002165 0.000000933 32 1 0.000004641 -0.000004629 -0.000000527 33 1 0.000004901 0.000000750 0.000001250 34 1 -0.000000898 -0.000000833 -0.000000437 35 1 0.000000020 0.000003467 0.000001109 36 1 -0.000000225 0.000003021 0.000000910 37 1 -0.000000295 0.000000552 0.000000122 38 1 -0.000001085 -0.000001884 -0.000000816 39 1 -0.000003384 -0.000004409 -0.000002093 40 1 -0.000002613 -0.000001936 -0.000001144 41 1 -0.000001315 -0.000001263 -0.000000669 42 1 0.000000424 0.000001411 0.000000540 43 1 0.000002108 0.000003423 0.000001519 44 1 0.000002878 0.000001662 0.000001111 45 1 0.000002118 -0.000000024 0.000000420 46 1 -0.000003377 0.000001409 -0.000000239 47 1 -0.000003342 0.000003692 0.000000500 48 1 -0.000002705 0.000002755 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000014 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= -2.91D-11 DEPred=-2.11D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00229 0.00293 0.00350 0.00653 Eigenvalues --- 0.00865 0.01170 0.01437 0.01692 0.01801 Eigenvalues --- 0.01852 0.01894 0.01945 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02326 0.02385 0.02523 Eigenvalues --- 0.02684 0.02795 0.02855 0.03876 0.04587 Eigenvalues --- 0.04956 0.05044 0.05416 0.05453 0.05593 Eigenvalues --- 0.05709 0.05962 0.05981 0.06520 0.06872 Eigenvalues --- 0.07691 0.08037 0.08360 0.09626 0.12886 Eigenvalues --- 0.14967 0.15580 0.15901 0.15925 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16015 0.16028 Eigenvalues --- 0.16056 0.16111 0.16207 0.16885 0.17650 Eigenvalues --- 0.19115 0.19370 0.21597 0.22051 0.22311 Eigenvalues --- 0.22882 0.22910 0.23277 0.23891 0.24234 Eigenvalues --- 0.24612 0.24779 0.24998 0.25001 0.25079 Eigenvalues --- 0.25330 0.25688 0.25802 0.26432 0.27465 Eigenvalues --- 0.29625 0.30099 0.30869 0.31644 0.32681 Eigenvalues --- 0.33476 0.34219 0.34692 0.34962 0.35041 Eigenvalues --- 0.35093 0.35228 0.35352 0.35862 0.35952 Eigenvalues --- 0.35970 0.36007 0.36045 0.36072 0.36175 Eigenvalues --- 0.36457 0.36498 0.36629 0.37033 0.38550 Eigenvalues --- 0.39565 0.40767 0.41665 0.42901 0.43154 Eigenvalues --- 0.43527 0.44053 0.46142 0.46441 0.47070 Eigenvalues --- 0.47201 0.47416 0.47729 0.48234 0.48480 Eigenvalues --- 0.48875 0.49602 0.50503 0.52144 0.52864 Eigenvalues --- 0.53568 0.54009 0.55020 0.55964 0.60516 Eigenvalues --- 0.63865 0.67498 1.28833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.58870783D-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= 2.02667033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.836216D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100699 6.703118 2 9 0 -1.707144 11.025974 3.033192 3 9 0 2.316916 9.183284 -0.078962 4 8 0 1.179270 8.317544 4.484320 5 7 0 1.080565 11.284223 4.983511 6 7 0 2.361955 11.070307 5.345135 7 7 0 2.167745 13.017920 4.215787 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572282 4.011914 12.032581 10 6 0 2.969799 12.137021 4.863596 11 6 0 0.986137 12.441978 4.309053 12 6 0 0.046435 10.312770 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255962 8.316072 4.393501 15 6 0 -1.256756 7.085931 3.485358 16 6 0 -1.425136 7.892691 5.822010 17 6 0 -2.169906 7.374469 8.070360 18 6 0 -0.876118 7.028288 7.795048 19 6 0 2.818153 4.523525 11.316125 20 6 0 0.069868 6.386679 8.713197 21 6 0 -0.204439 6.282074 10.080703 22 6 0 0.690311 5.670431 10.936743 23 6 0 1.888759 5.153183 10.434660 24 6 0 2.176252 5.255889 9.071124 25 6 0 1.271753 5.867245 8.223109 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219473 9.178811 1.991254 28 6 0 1.313098 9.636225 0.689994 29 6 0 0.414744 10.538066 0.151303 30 6 0 -0.614916 11.000263 0.959062 31 6 0 -0.705587 10.541005 2.257558 32 1 0 4.028914 12.287456 4.991161 33 1 0 0.050752 12.814641 3.926042 34 1 0 1.005184 7.864194 5.326178 35 1 0 -2.084649 8.969938 4.122699 36 1 0 -2.727076 7.230747 8.979682 37 1 0 -1.118451 6.693163 10.485083 38 1 0 0.472213 5.595977 11.992053 39 1 0 3.102179 4.855636 8.684521 40 1 0 1.487679 5.941750 7.167861 41 1 0 1.940034 8.476319 2.378073 42 1 0 0.523897 10.870665 -0.869992 43 1 0 -1.342563 11.711128 0.596727 44 1 0 -0.908178 10.830488 5.204897 45 1 0 0.196281 9.918734 6.241035 46 1 0 -0.403623 6.452332 3.719983 47 1 0 -2.170074 6.510794 3.625973 48 1 0 -1.192574 7.383739 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380445 3.412003 5.618820 3.010003 0.000000 6 N 6.194132 4.680237 5.743144 3.117283 1.348515 7 N 7.487571 4.514549 5.759475 4.810689 2.185650 8 N 2.551247 5.225001 7.395851 2.800232 4.520610 9 N 9.329092 12.572128 13.229078 9.013391 10.429983 10 C 7.358571 5.143793 5.794799 4.235357 2.076258 11 C 6.300192 3.299493 5.625365 4.132671 1.343207 12 C 3.965929 2.906499 5.891333 2.415213 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753546 3.991396 5.465747 2.906719 5.033208 16 C 1.731890 4.204104 7.105635 2.958521 4.299315 17 C 1.712331 6.238646 9.477069 4.996605 5.948141 18 C 2.538659 6.272748 8.765814 4.104597 5.463179 19 C 8.172584 11.461551 12.321226 7.984616 9.424875 20 C 3.975885 7.546078 9.495909 4.779374 6.238430 21 C 4.689343 8.627289 10.862460 6.113697 7.256314 22 C 6.060637 9.843564 11.676118 6.991427 8.191943 23 C 6.749771 10.109497 11.267710 6.776659 8.243656 24 C 6.283675 9.210390 9.958328 5.604149 7.365455 25 C 4.971441 7.900731 9.000714 4.471136 6.314681 26 C 5.202099 2.364523 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737241 3.611890 2.346640 4.928514 4.934602 30 C 6.828645 2.344278 3.602020 4.779490 4.376240 31 C 5.526336 1.356436 4.054412 3.668097 3.342684 32 H 8.275940 6.190908 6.186515 4.912999 3.114369 33 H 6.216875 2.662088 5.861938 4.670023 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127745 10.550511 6.053837 6.848225 37 H 4.411790 8.640052 11.384265 6.627767 7.495385 38 H 6.754910 10.700264 12.727180 8.017039 9.046872 39 H 7.106424 9.650916 9.805295 5.772701 7.688377 40 H 4.913498 7.290523 7.981956 3.597347 5.786117 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894439 43 H 7.263172 2.557091 4.498704 5.743642 5.029679 44 H 3.697293 2.322254 6.405754 3.345378 2.051825 45 H 3.621517 3.890921 6.706738 2.572183 2.056183 46 H 4.225624 4.805107 5.412154 2.562963 5.210230 47 H 3.540012 4.577394 6.403267 3.901180 5.932553 48 H 4.648215 3.725873 4.679934 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683941 0.000000 9 N 9.798354 12.007628 7.607374 0.000000 10 C 1.318799 1.356071 6.144575 10.852405 0.000000 11 C 2.201777 1.317803 5.759598 11.722073 2.082169 12 C 2.438614 3.586647 3.289186 9.914127 3.466210 13 C 3.203349 4.417492 2.956324 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694654 6.888340 3.133739 10.287090 6.728804 16 C 4.966559 6.461943 1.301183 8.865992 6.184524 17 C 6.451654 8.094535 2.300774 7.744592 7.705959 18 C 5.729320 7.612614 1.376286 6.844229 7.034460 19 C 8.872497 11.090202 6.465630 1.159209 9.981155 20 C 6.207566 8.282581 2.455603 5.378171 7.503030 21 C 7.206883 9.241002 3.728763 4.819448 8.460165 22 C 7.951046 10.066759 4.867129 3.501042 9.159473 23 C 7.819177 10.030269 5.070980 2.586522 8.998855 24 C 6.908324 9.155517 4.228859 3.502371 8.104504 25 C 6.045091 8.245822 2.849543 4.821491 7.312986 26 C 3.636332 4.166633 4.412749 11.318213 4.269687 27 C 4.016409 4.537237 5.171994 11.535198 4.479397 28 C 4.982673 4.959587 6.514443 12.860446 5.139805 29 C 5.572325 5.073728 7.181166 13.918531 5.593806 30 C 5.301349 4.735018 6.659632 13.747454 5.421050 31 C 4.384417 4.269170 5.337223 12.509208 4.779871 32 H 2.094159 2.144465 6.873710 10.875418 1.077325 33 H 3.224622 2.146377 6.090484 12.474180 3.139906 34 H 3.481429 5.398648 1.973874 8.148982 4.725541 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338282 8.952393 3.340273 7.704738 8.571351 37 H 7.595504 9.492402 4.074235 5.620216 8.828957 38 H 8.815948 10.882572 5.825163 3.481569 9.991901 39 H 7.093770 9.352306 4.862517 3.484591 8.224084 40 H 5.512603 7.697364 2.492325 5.633413 6.774046 41 H 3.963616 4.904609 4.925248 10.761258 4.543014 42 H 6.484298 5.760043 8.249715 14.926872 6.360828 43 H 6.056524 5.208413 7.413728 14.635995 6.081449 44 H 3.281913 3.901859 3.765099 10.638832 4.106363 45 H 2.611303 4.194431 2.693100 8.934759 3.809269 46 H 5.622743 7.068572 2.925819 9.532196 6.708466 47 H 6.654620 7.842655 3.442574 10.482849 7.720390 48 H 5.887553 6.796171 4.133658 11.228717 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056039 4.643745 4.773394 3.903999 4.683945 18 C 6.702849 4.263109 4.240454 3.656937 4.326851 19 C 10.731134 8.839316 8.886179 8.882824 9.191938 20 C 7.543386 5.242826 5.252543 4.913264 5.438675 21 C 8.524894 6.305152 6.508571 6.130833 6.726970 22 C 9.479853 7.377951 7.568572 7.321298 7.830571 23 C 9.563697 7.550764 7.589127 7.509244 7.869090 24 C 8.702503 6.692984 6.547923 6.559342 6.807010 25 C 7.656926 5.492822 5.293727 5.201153 5.506799 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009351 3.634206 2.525313 3.555684 3.569902 28 C 4.590941 4.769948 3.793247 4.696683 4.574079 29 C 4.608498 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892529 34 H 4.689457 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922099 5.584493 5.823323 4.937121 5.689500 37 H 8.696062 6.479475 6.811922 6.305562 7.012100 38 H 10.303413 8.248509 8.534332 8.253696 8.807563 39 H 9.009713 7.140863 6.878941 7.027152 7.141837 40 H 7.118798 4.990477 4.561778 4.567499 4.733065 41 H 4.512766 3.891164 2.721137 3.781801 3.657693 42 H 5.431869 6.152618 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534545 10.544226 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745111 29 C 6.522276 8.910681 8.509506 12.907531 9.521502 30 C 5.827669 8.132339 7.910469 12.688690 9.048796 31 C 4.498514 6.779369 6.559882 11.431730 7.715895 32 H 7.053434 8.487890 7.718806 10.087108 8.021644 33 H 5.477092 7.190422 7.022120 11.446154 8.014731 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157456 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812464 6.928053 42 H 7.579574 9.970449 9.581587 13.930228 10.590080 43 H 6.472314 8.680224 8.600138 13.560188 9.809271 44 H 3.046099 4.663357 4.600720 9.539939 5.745623 45 H 2.628578 3.926647 3.452487 7.857419 4.313117 46 H 2.745294 4.784964 4.142600 8.473578 5.016044 47 H 2.699472 4.527528 4.395829 9.379238 5.559910 48 H 3.427650 5.714223 5.375811 10.151170 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893694 6.682500 27 C 8.709638 9.623436 9.377886 8.150418 7.057281 28 C 10.086558 11.005055 10.741860 9.496090 8.423463 29 C 10.820806 11.836195 11.701159 10.515109 9.365099 30 C 10.277847 11.387047 11.412436 10.324437 9.092511 31 C 8.921392 10.049839 10.130363 9.091872 7.832094 32 H 8.938083 9.501644 9.225497 8.337949 7.698476 33 H 8.978831 10.029890 10.219507 9.387458 8.259657 34 H 5.154784 6.032427 5.850374 4.711611 3.528608 35 H 6.801294 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266798 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291199 9.093164 8.715185 7.431279 6.435705 42 H 11.895518 12.902291 12.741570 11.536107 10.405670 43 H 10.987072 12.146543 12.256957 11.219072 9.957274 44 H 6.704983 7.876256 8.210059 7.452354 6.204472 45 H 5.303670 6.351520 6.569737 5.802742 4.636789 46 H 6.366115 7.340959 7.213161 6.059863 4.840181 47 H 6.751264 7.895275 8.042105 7.079196 5.778753 48 H 7.782362 8.869581 8.853196 7.735889 6.466299 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153259 5.736264 6.288626 6.283299 33 H 3.376230 4.281189 4.708276 4.423114 3.540911 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110479 37 H 8.322761 9.153659 10.512745 11.131980 10.466601 38 H 10.034771 10.649464 12.031925 12.830858 12.333493 39 H 8.112818 8.187445 9.485110 10.598497 10.547794 40 H 5.856741 6.111282 7.459382 8.456323 8.280015 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613397 4.718595 5.486203 5.324567 47 H 3.996694 4.612987 5.524561 5.913842 5.448510 48 H 2.664250 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368466 5.232423 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760875 9.333917 8.027171 5.261094 5.198825 37 H 9.092223 9.379481 9.047682 5.700478 6.826212 38 H 10.981845 10.316904 10.832694 7.061357 8.935764 39 H 9.387671 8.350551 9.762177 4.972653 8.039956 40 H 7.076344 7.173834 7.733743 2.705622 5.586096 41 H 3.358089 5.071136 4.978618 3.152771 4.414233 42 H 3.376666 6.974637 5.196620 6.903841 5.945103 43 H 2.129151 6.963905 3.774044 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254259 46 H 4.352829 7.437201 6.381842 2.560851 3.053911 47 H 4.501097 8.582600 6.690336 3.847681 2.510263 48 H 3.199828 7.603753 5.766096 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846332 10.142952 7.364184 5.437898 42 H 10.992448 12.210101 13.901698 11.580882 9.477877 43 H 9.605447 11.090977 13.059170 11.496343 9.191071 44 H 5.524086 6.711336 8.681651 7.993097 5.787324 45 H 4.824052 5.490425 7.199762 6.328493 4.282886 46 H 5.802482 6.807023 8.362271 6.283846 3.965549 47 H 5.430542 6.941654 8.820990 7.491670 5.123275 48 H 6.718709 8.074665 9.859146 7.989115 5.622500 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650569 4.327994 47 H 4.723720 6.817599 6.074913 4.769186 4.904308 48 H 3.318259 5.105218 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191149684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792722615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000003827 0.000001208 2 9 0.000002214 0.000003267 0.000001497 3 9 -0.000001417 -0.000001101 -0.000000639 4 8 -0.000000656 -0.000000827 -0.000000410 5 7 0.000003382 -0.000000805 0.000000369 6 7 0.000003268 -0.000002559 -0.000000109 7 7 0.000005240 -0.000002017 0.000000442 8 7 -0.000001122 0.000000778 0.000000025 9 7 -0.000003131 -0.000005859 -0.000002522 10 6 0.000004397 -0.000003298 -0.000000159 11 6 0.000004537 -0.000000508 0.000000756 12 6 0.000002187 0.000000391 0.000000586 13 6 0.000000275 0.000000670 0.000000274 14 6 -0.000000709 0.000002314 0.000000600 15 6 -0.000002652 0.000002566 0.000000276 16 6 -0.000000635 0.000002170 0.000000554 17 6 -0.000000392 0.000002527 0.000000728 18 6 -0.000000954 0.000000937 0.000000120 19 6 -0.000002621 -0.000004807 -0.000001954 20 6 -0.000001422 -0.000000509 -0.000000465 21 6 -0.000000994 -0.000000514 -0.000000405 22 6 -0.000001515 -0.000001866 -0.000000863 23 6 -0.000002337 -0.000003267 -0.000001563 24 6 -0.000002694 -0.000003291 -0.000001690 25 6 -0.000002320 -0.000001901 -0.000001067 26 6 0.000000359 0.000000861 0.000000367 27 6 -0.000000562 -0.000000234 -0.000000211 28 6 -0.000000543 -0.000000003 -0.000000090 29 6 0.000000434 0.000001272 0.000000490 30 6 0.000001348 0.000002403 0.000001012 31 6 0.000001269 0.000002184 0.000000958 32 1 0.000004649 -0.000004624 -0.000000530 33 1 0.000004882 0.000000765 0.000001241 34 1 -0.000000908 -0.000000829 -0.000000442 35 1 0.000000023 0.000003460 0.000001106 36 1 -0.000000229 0.000003021 0.000000913 37 1 -0.000000296 0.000000531 0.000000120 38 1 -0.000001088 -0.000001902 -0.000000806 39 1 -0.000003375 -0.000004394 -0.000002082 40 1 -0.000002605 -0.000001919 -0.000001138 41 1 -0.000001327 -0.000001256 -0.000000672 42 1 0.000000422 0.000001412 0.000000540 43 1 0.000002104 0.000003429 0.000001521 44 1 0.000002857 0.000001671 0.000001109 45 1 0.000002115 -0.000000022 0.000000422 46 1 -0.000003373 0.000001404 -0.000000238 47 1 -0.000003337 0.000003697 0.000000499 48 1 -0.000002703 0.000002753 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000023 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00219 0.00306 0.00349 0.00655 Eigenvalues --- 0.00867 0.01172 0.01437 0.01692 0.01800 Eigenvalues --- 0.01854 0.01896 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02238 0.02243 Eigenvalues --- 0.02253 0.02261 0.02273 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02326 0.02386 0.02532 Eigenvalues --- 0.02701 0.02803 0.02847 0.03878 0.04590 Eigenvalues --- 0.04975 0.05050 0.05433 0.05460 0.05594 Eigenvalues --- 0.05709 0.05957 0.06020 0.06520 0.06905 Eigenvalues --- 0.07705 0.08131 0.08357 0.09629 0.12889 Eigenvalues --- 0.15048 0.15580 0.15904 0.15929 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16015 0.16026 Eigenvalues --- 0.16055 0.16110 0.16208 0.16883 0.17643 Eigenvalues --- 0.19113 0.19382 0.21646 0.22053 0.22292 Eigenvalues --- 0.22862 0.22924 0.23292 0.23886 0.24239 Eigenvalues --- 0.24612 0.24778 0.24999 0.25011 0.25084 Eigenvalues --- 0.25344 0.25694 0.25800 0.26495 0.27459 Eigenvalues --- 0.29620 0.30110 0.30867 0.31716 0.32687 Eigenvalues --- 0.33468 0.34183 0.34698 0.34962 0.35042 Eigenvalues --- 0.35094 0.35235 0.35352 0.35864 0.35952 Eigenvalues --- 0.35976 0.36008 0.36045 0.36073 0.36179 Eigenvalues --- 0.36458 0.36498 0.36622 0.37043 0.38546 Eigenvalues --- 0.39554 0.40753 0.41709 0.42914 0.43206 Eigenvalues --- 0.43508 0.44073 0.46144 0.46399 0.47081 Eigenvalues --- 0.47240 0.47442 0.47782 0.48239 0.48497 Eigenvalues --- 0.48876 0.49642 0.50526 0.52099 0.52942 Eigenvalues --- 0.53570 0.54039 0.55025 0.55951 0.60507 Eigenvalues --- 0.63910 0.67470 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.31279724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72446940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.032206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901571 8.100673 6.703109 2 9 0 -1.707133 11.025989 3.033205 3 9 0 2.316896 9.183274 -0.078974 4 8 0 1.179264 8.317528 4.484309 5 7 0 1.080584 11.284210 4.983507 6 7 0 2.361978 11.070280 5.345110 7 7 0 2.167767 13.017906 4.215785 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572291 4.011953 12.032600 10 6 0 2.969823 12.136993 4.863572 11 6 0 0.986155 12.441973 4.309064 12 6 0 0.046450 10.312762 5.238649 13 6 0 0.063907 9.133628 4.236208 14 6 0 -1.255967 8.316077 4.393503 15 6 0 -1.256777 7.085940 3.485354 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169918 7.374444 8.070352 18 6 0 -0.876123 7.028281 7.795046 19 6 0 2.818160 4.523555 11.316139 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204469 6.282027 10.080696 22 6 0 0.690285 5.670394 10.936739 23 6 0 1.888763 5.153204 10.434670 24 6 0 2.176282 5.255956 9.071143 25 6 0 1.271780 5.867303 8.223124 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219463 9.178803 1.991246 28 6 0 1.313085 9.636221 0.689988 29 6 0 0.414737 10.538072 0.151304 30 6 0 -0.614914 11.000276 0.959070 31 6 0 -0.705584 10.541014 2.257565 32 1 0 4.028942 12.287418 4.991122 33 1 0 0.050767 12.814648 3.926071 34 1 0 1.005181 7.864184 5.326171 35 1 0 -2.084651 8.969951 4.122709 36 1 0 -2.727092 7.230714 8.979670 37 1 0 -1.118506 6.693069 10.485068 38 1 0 0.472165 5.595902 11.992043 39 1 0 3.102233 4.855748 8.684550 40 1 0 1.487728 5.941843 7.167883 41 1 0 1.940019 8.476303 2.378059 42 1 0 0.523888 10.870673 -0.869990 43 1 0 -1.342557 11.711148 0.596741 44 1 0 -0.908160 10.830486 5.204906 45 1 0 0.196300 9.918723 6.241035 46 1 0 -0.403647 6.452334 3.719970 47 1 0 -2.170098 6.510809 3.625973 48 1 0 -1.192601 7.383752 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781974 0.000000 5 N 5.380474 3.411997 5.618818 3.010006 0.000000 6 N 6.194165 4.680227 5.743128 3.117279 1.348515 7 N 7.487600 4.514541 5.759480 4.810696 2.185649 8 N 2.551247 5.224997 7.395853 2.800231 4.520602 9 N 9.329094 12.572116 13.229089 9.013392 10.429958 10 C 7.358603 5.143782 5.794786 4.235357 2.076258 11 C 6.300218 3.299489 5.625378 4.132680 1.343207 12 C 3.965956 2.906498 5.891332 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065548 5.789683 2.436924 3.823270 15 C 3.753529 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958521 4.299319 17 C 1.712331 6.238653 9.477072 4.996612 5.948163 18 C 2.538659 6.272748 8.765818 4.104602 5.463185 19 C 8.172585 11.461541 12.321236 7.984617 9.424853 20 C 3.975885 7.546074 9.495915 4.779378 6.238426 21 C 4.689341 8.627299 10.862477 6.113716 7.256344 22 C 6.060636 9.843569 11.676135 6.991443 8.191962 23 C 6.749772 10.109488 11.267719 6.776661 8.243638 24 C 6.283677 9.210368 9.958325 5.604133 7.365403 25 C 4.971443 7.900710 9.000709 4.471118 6.314630 26 C 5.202106 2.364523 3.614915 2.348164 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934598 30 C 6.828652 2.344278 3.602020 4.779490 4.376235 31 C 5.526345 1.356436 4.054412 3.668096 3.342678 32 H 8.275974 6.190896 6.186493 4.912998 3.114369 33 H 6.216897 2.662090 5.861963 4.670035 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437977 35 H 2.842793 2.357292 6.088782 3.348067 4.014409 36 H 2.443359 7.127754 10.550514 6.053846 6.848251 37 H 4.411789 8.640077 11.384291 6.627799 7.495448 38 H 6.754908 10.700278 12.727204 8.017063 9.046910 39 H 7.106427 9.650884 9.805284 5.772672 7.688296 40 H 4.913503 7.290489 7.981938 3.597304 5.786030 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263180 2.557091 4.498704 5.743642 5.029673 44 H 3.697321 2.322254 6.405754 3.345379 2.051825 45 H 3.621550 3.890921 6.706737 2.572183 2.056183 46 H 4.225609 4.805106 5.412150 2.562962 5.210230 47 H 3.539984 4.577396 6.403266 3.901180 5.932553 48 H 4.648198 3.725871 4.679936 3.267337 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683934 0.000000 9 N 9.798334 12.007600 7.607376 0.000000 10 C 1.318799 1.356072 6.144570 10.852381 0.000000 11 C 2.201777 1.317803 5.759590 11.722044 2.082169 12 C 2.438614 3.586648 3.289176 9.914106 3.466210 13 C 3.203344 4.417494 2.956320 9.966144 4.225888 14 C 4.645505 5.818998 2.463981 10.009663 5.716438 15 C 5.694650 6.888341 3.133751 10.287113 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184529 17 C 6.451684 8.094557 2.300774 7.744593 7.705987 18 C 5.729331 7.612620 1.376286 6.844230 7.034470 19 C 8.872479 11.090177 6.465632 1.159209 9.981135 20 C 6.207569 8.282577 2.455603 5.378172 7.503031 21 C 7.206926 9.241036 3.728766 4.819448 8.460209 22 C 7.951078 10.066782 4.867132 3.501042 9.159506 23 C 7.819165 10.030250 5.070982 2.586522 8.998840 24 C 6.908267 9.155459 4.228859 3.502372 8.104444 25 C 6.045036 8.245767 2.849542 4.821491 7.312930 26 C 3.636320 4.166634 4.412748 11.318212 4.269677 27 C 4.016395 4.537242 5.171994 11.535203 4.479386 28 C 4.982656 4.959589 6.514444 12.860452 5.139791 29 C 5.572308 5.073726 7.181166 13.918533 5.593790 30 C 5.301334 4.735012 6.659631 13.747451 5.421034 31 C 4.384403 4.269165 5.337221 12.509202 4.779858 32 H 2.094159 2.144465 6.873705 10.875397 1.077325 33 H 3.224622 2.146377 6.090474 12.474148 3.139906 34 H 3.481423 5.398649 1.973874 8.148983 4.725538 35 H 5.067362 5.871768 3.315076 10.915544 6.010552 36 H 7.338319 8.952420 3.340273 7.704740 8.571387 37 H 7.595584 9.492473 4.074241 5.620215 8.829040 38 H 8.816003 10.882618 5.825166 3.481569 9.991959 39 H 7.093676 9.352213 4.862515 3.484592 8.223984 40 H 5.512502 7.697272 2.492321 5.633413 6.773945 41 H 3.963604 4.904617 4.925250 10.761268 4.543008 42 H 6.484280 5.760040 8.249716 14.926876 6.360810 43 H 6.056509 5.208404 7.413726 14.635990 6.081432 44 H 3.281914 3.901857 3.765088 10.638808 4.106363 45 H 2.611307 4.194431 2.693088 8.934733 3.809272 46 H 5.622738 7.068574 2.925836 9.532227 6.708463 47 H 6.654616 7.842656 3.442586 10.482876 7.720387 48 H 5.887546 6.796173 4.133669 11.228742 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477732 17 C 7.056056 4.643763 4.773402 3.903998 4.683937 18 C 6.702851 4.263111 4.240456 3.656938 4.326855 19 C 10.731108 8.839297 8.886175 8.882828 9.191960 20 C 7.543379 5.242820 5.252543 4.913266 5.438686 21 C 8.524919 6.305172 6.508586 6.130838 6.726973 22 C 9.479868 7.377963 7.568584 7.321303 7.830579 23 C 9.563676 7.550747 7.589124 7.509248 7.869110 24 C 8.702450 6.692942 6.547905 6.559344 6.807039 25 C 7.656874 5.492779 5.293707 5.201153 5.506827 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009362 3.634205 2.525313 3.555684 3.569901 28 C 4.590952 4.769947 3.793247 4.696683 4.574078 29 C 4.608506 5.105632 4.333819 5.071958 5.082033 30 C 3.983011 4.384619 3.832076 4.405814 4.702778 31 C 3.268681 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567135 33 H 1.077275 2.825299 3.694085 4.707780 5.892537 34 H 4.689458 2.631038 1.919767 2.487342 3.018397 35 H 4.638913 2.755005 2.157771 1.089769 2.154320 36 H 7.922120 5.584513 5.823331 4.937120 5.689490 37 H 8.696120 6.479522 6.811951 6.305570 7.012094 38 H 10.303447 8.248534 8.534351 8.253702 8.807565 39 H 9.009631 7.140801 6.878911 7.027152 7.141874 40 H 7.118715 4.990406 4.561740 4.567498 4.733106 41 H 4.512779 3.891165 2.721138 3.781800 3.657692 42 H 5.431876 6.152617 5.413148 6.115407 6.038542 43 H 4.442787 5.043029 4.676267 5.094056 5.453805 44 H 2.643454 1.086488 2.182342 2.664883 4.135217 45 H 3.274625 1.087427 2.157135 2.844456 4.210684 46 H 6.176922 4.172755 2.770280 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520821 4.937513 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534548 10.544231 7.369001 28 C 6.072514 8.468572 7.878822 11.887796 8.745115 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688688 9.048796 31 C 4.498516 6.779375 6.559884 11.431726 7.715894 32 H 7.053439 8.487923 7.718820 10.087091 8.021649 33 H 5.477093 7.190433 7.022117 11.446125 8.014720 34 H 2.480549 4.225119 3.214558 7.094111 3.811797 35 H 2.117327 4.258732 4.326278 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274646 9.812473 6.928059 42 H 7.579575 9.970453 9.581590 13.930231 10.590083 43 H 6.472316 8.680229 8.600139 13.560183 9.809270 44 H 3.046101 4.663372 4.600719 9.539917 5.745613 45 H 2.628584 3.926671 3.452491 7.857396 4.313109 46 H 2.745296 4.784959 4.142608 8.473607 5.016061 47 H 2.699470 4.527513 4.395830 9.379262 5.559920 48 H 3.427649 5.714216 5.375815 10.151194 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055604 9.005371 7.893680 6.682484 27 C 8.709655 9.623451 9.377890 8.150409 7.057271 28 C 10.086574 11.005071 10.741866 9.496083 8.423454 29 C 10.820820 11.836208 11.701161 10.515100 9.365088 30 C 10.277859 11.387057 11.412434 10.324423 9.092497 31 C 8.921405 10.049849 10.130359 9.091855 7.832077 32 H 8.938135 9.501685 9.225486 8.337888 7.698419 33 H 8.978847 10.029896 10.219482 9.387406 8.259609 34 H 5.154801 6.032442 5.850376 4.711597 3.528590 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291217 9.093183 8.715193 7.431274 6.435698 42 H 11.895533 12.902304 12.741573 11.536099 10.405661 43 H 10.987083 12.146552 12.256954 11.219056 9.957259 44 H 6.704997 7.876261 8.210039 7.452312 6.204431 45 H 5.303694 6.351532 6.569717 5.802692 4.636738 46 H 6.366122 7.340973 7.213188 6.059902 4.840218 47 H 6.751258 7.895277 8.042127 7.079234 5.778791 48 H 7.782366 8.869591 8.853217 7.735918 6.466326 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153498 5.153243 5.736243 6.288603 6.283278 33 H 3.376247 4.281210 4.708299 4.423136 3.540929 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708245 3.937501 4.875664 4.947524 4.036205 36 H 7.235180 8.258839 9.530389 9.937291 9.110484 37 H 8.322788 9.153686 10.512771 11.132006 10.466626 38 H 10.034790 10.649486 12.031947 12.830878 12.333510 39 H 8.112792 8.187426 9.485093 10.598477 10.547769 40 H 5.856710 6.111256 7.459360 8.456300 8.279988 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259336 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359962 3.613393 4.718590 5.486199 5.324564 47 H 3.996695 4.612987 5.524561 5.913843 5.448511 48 H 2.664250 3.040057 3.796816 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739163 0.000000 33 H 2.919828 4.151888 0.000000 34 H 4.416840 5.368463 5.232426 0.000000 35 H 2.801575 7.009689 4.402314 3.495440 0.000000 36 H 7.760881 9.333957 8.027184 5.261103 5.198822 37 H 9.092249 9.379573 9.047727 5.700506 6.826217 38 H 10.981861 10.316973 10.832717 7.061377 8.935767 39 H 9.387643 8.350444 9.762102 4.972627 8.039952 40 H 7.076313 7.173728 7.733670 2.705577 5.586091 41 H 3.358089 5.071124 4.978640 3.152773 4.414234 42 H 3.376667 6.974612 5.196642 6.903842 5.945104 43 H 2.129151 6.963884 3.774057 6.532879 4.527395 44 H 2.968443 5.152021 2.547912 3.531930 2.452932 45 H 4.131425 4.675697 3.710340 2.390061 3.254260 46 H 4.352826 7.437196 6.381850 2.560859 3.053911 47 H 4.501099 8.582595 6.690343 3.847687 2.510264 48 H 3.199827 7.603745 5.766107 3.659108 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688522 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180140 8.846360 10.142977 7.364169 5.437873 42 H 10.992451 12.210126 13.901718 11.580864 9.477856 43 H 9.605453 11.091001 13.059186 11.496317 9.191045 44 H 5.524103 6.711376 8.681670 7.993038 5.787261 45 H 4.824079 5.490480 7.199789 6.328421 4.282803 46 H 5.802476 6.807021 8.362279 6.283895 3.965603 47 H 5.430523 6.941631 8.820982 7.491722 5.123333 48 H 6.718699 8.074662 9.859151 7.989152 5.622537 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181936 6.118735 1.767684 0.000000 46 H 3.374899 6.438150 6.187991 4.650569 4.327997 47 H 4.723719 6.817599 6.074915 4.769185 4.904311 48 H 3.318261 5.105217 4.706134 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190145509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791718475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000005 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2007 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 101. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000163 0.000003900 0.000001240 2 9 0.000002193 0.000003249 0.000001504 3 9 -0.000001494 -0.000001068 -0.000000588 4 8 -0.000000637 -0.000000838 -0.000000347 5 7 0.000003117 -0.000000791 0.000000634 6 7 0.000003378 -0.000002673 -0.000000350 7 7 0.000005080 -0.000002034 0.000000422 8 7 -0.000000986 0.000000809 -0.000000196 9 7 -0.000003029 -0.000005944 -0.000002457 10 6 0.000004413 -0.000003148 0.000000046 11 6 0.000004684 -0.000000644 0.000000463 12 6 0.000002210 0.000000481 0.000000623 13 6 0.000000237 0.000000684 0.000000341 14 6 -0.000000638 0.000002372 0.000000666 15 6 -0.000002708 0.000002540 0.000000256 16 6 -0.000000988 0.000002208 0.000000441 17 6 -0.000000513 0.000002540 0.000000698 18 6 -0.000001087 0.000000937 0.000000353 19 6 -0.000003128 -0.000004456 -0.000002376 20 6 -0.000001415 -0.000000507 -0.000000443 21 6 -0.000000947 -0.000000538 -0.000000183 22 6 -0.000001246 -0.000001943 -0.000000954 23 6 -0.000002168 -0.000003380 -0.000001409 24 6 -0.000002806 -0.000003339 -0.000001433 25 6 -0.000002075 -0.000002064 -0.000001078 26 6 0.000000390 0.000000857 0.000000330 27 6 -0.000000604 -0.000000246 -0.000000145 28 6 -0.000000439 -0.000000016 -0.000000263 29 6 0.000000448 0.000001264 0.000000521 30 6 0.000001300 0.000002416 0.000001077 31 6 0.000001292 0.000002152 0.000000880 32 1 0.000004658 -0.000004629 -0.000000512 33 1 0.000004966 0.000000795 0.000001264 34 1 -0.000000887 -0.000000805 -0.000000501 35 1 0.000000049 0.000003418 0.000001101 36 1 -0.000000199 0.000002965 0.000000929 37 1 -0.000000298 0.000000611 0.000000110 38 1 -0.000001093 -0.000001843 -0.000000866 39 1 -0.000003439 -0.000004404 -0.000002106 40 1 -0.000002640 -0.000001942 -0.000001195 41 1 -0.000001336 -0.000001234 -0.000000643 42 1 0.000000439 0.000001407 0.000000527 43 1 0.000002093 0.000003428 0.000001522 44 1 0.000002897 0.000001641 0.000001139 45 1 0.000002121 -0.000000043 0.000000403 46 1 -0.000003357 0.000001405 -0.000000247 47 1 -0.000003297 0.000003728 0.000000498 48 1 -0.000002673 0.000002723 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005944 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000068 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= -2.55D-11 DEPred=-1.03D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00194 0.00263 0.00293 0.00368 0.00651 Eigenvalues --- 0.00874 0.01172 0.01438 0.01691 0.01798 Eigenvalues --- 0.01852 0.01892 0.01944 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02226 0.02235 0.02242 Eigenvalues --- 0.02252 0.02261 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02385 0.02510 Eigenvalues --- 0.02669 0.02796 0.02864 0.03877 0.04588 Eigenvalues --- 0.04942 0.05036 0.05420 0.05454 0.05596 Eigenvalues --- 0.05709 0.05941 0.05972 0.06519 0.06842 Eigenvalues --- 0.07670 0.08040 0.08351 0.09627 0.12881 Eigenvalues --- 0.14894 0.15569 0.15903 0.15927 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16015 0.16027 Eigenvalues --- 0.16054 0.16112 0.16206 0.16885 0.17650 Eigenvalues --- 0.19114 0.19423 0.21562 0.22051 0.22322 Eigenvalues --- 0.22877 0.22904 0.23248 0.23901 0.24242 Eigenvalues --- 0.24619 0.24783 0.24997 0.25016 0.25073 Eigenvalues --- 0.25329 0.25683 0.25796 0.26422 0.27497 Eigenvalues --- 0.29628 0.30068 0.30885 0.31571 0.32661 Eigenvalues --- 0.33514 0.34242 0.34669 0.34961 0.35042 Eigenvalues --- 0.35094 0.35225 0.35358 0.35862 0.35952 Eigenvalues --- 0.35966 0.36005 0.36044 0.36073 0.36176 Eigenvalues --- 0.36461 0.36498 0.36636 0.37035 0.38589 Eigenvalues --- 0.39632 0.40903 0.41625 0.42860 0.43114 Eigenvalues --- 0.43637 0.44045 0.46145 0.46422 0.47105 Eigenvalues --- 0.47156 0.47390 0.47685 0.48238 0.48495 Eigenvalues --- 0.48877 0.49598 0.50528 0.52090 0.52918 Eigenvalues --- 0.53577 0.54044 0.54983 0.55958 0.60498 Eigenvalues --- 0.63802 0.67394 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.25288297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94343107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08163 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00001 0.00001 1.22899 D6 -0.86699 0.00000 0.00000 0.00001 0.00001 -0.86698 D7 -2.94915 -0.00000 0.00000 0.00001 0.00001 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00000 0.00000 0.08102 D14 -1.35971 -0.00000 0.00000 -0.00001 -0.00001 -1.35972 D15 2.78518 -0.00000 0.00000 -0.00002 -0.00002 2.78516 D16 0.73745 -0.00000 0.00000 -0.00002 -0.00002 0.73744 D17 1.69609 -0.00000 0.00000 -0.00002 -0.00002 1.69607 D18 -0.44221 -0.00000 0.00000 -0.00002 -0.00002 -0.44223 D19 -2.48994 -0.00000 0.00000 -0.00002 -0.00002 -2.48996 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13515 D26 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 0.00000 0.00000 0.01037 D29 -3.13940 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0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13779 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12248 0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.583488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100712 6.703121 2 9 0 -1.707151 11.025964 3.033184 3 9 0 2.316931 9.183293 -0.078953 4 8 0 1.179273 8.317552 4.484326 5 7 0 1.080553 11.284231 4.983513 6 7 0 2.361942 11.070323 5.345147 7 7 0 2.167729 13.017930 4.215790 8 7 0 -0.478475 7.325590 6.511436 9 7 0 3.572275 4.011890 12.032572 10 6 0 2.969783 12.137038 4.863609 11 6 0 0.986124 12.441982 4.309050 12 6 0 0.046426 10.312773 5.238648 13 6 0 0.063907 9.133636 4.236212 14 6 0 -1.255959 8.316068 4.393499 15 6 0 -1.256743 7.085926 3.485359 16 6 0 -1.425134 7.892690 5.822008 17 6 0 -2.169899 7.374482 8.070364 18 6 0 -0.876114 7.028292 7.795048 19 6 0 2.818149 4.523506 11.316117 20 6 0 0.069870 6.386678 8.713196 21 6 0 -0.204418 6.282108 10.080708 22 6 0 0.690331 5.670460 10.936746 23 6 0 1.888757 5.153171 10.434655 24 6 0 2.176231 5.255842 9.071112 25 6 0 1.271734 5.867205 8.223098 26 6 0 0.189274 9.631604 2.808901 27 6 0 1.219481 9.178817 1.991259 28 6 0 1.313107 9.636229 0.689999 29 6 0 0.414749 10.538064 0.151303 30 6 0 -0.614915 11.000257 0.959058 31 6 0 -0.705588 10.541000 2.257554 32 1 0 4.028896 12.287480 4.991180 33 1 0 0.050739 12.814638 3.926029 34 1 0 1.005187 7.864201 5.326183 35 1 0 -2.084648 8.969930 4.122694 36 1 0 -2.727066 7.230764 8.979688 37 1 0 -1.118412 6.693232 10.485094 38 1 0 0.472248 5.596033 11.992061 39 1 0 3.102142 4.855558 8.684503 40 1 0 1.487645 5.941683 7.167845 41 1 0 1.940044 8.476329 2.378082 42 1 0 0.523905 10.870662 -0.869992 43 1 0 -1.342566 11.711116 0.596720 44 1 0 -0.908189 10.830487 5.204892 45 1 0 0.196270 9.918740 6.241036 46 1 0 -0.403609 6.452330 3.719988 47 1 0 -2.170060 6.510785 3.625971 48 1 0 -1.192559 7.383731 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842740 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380428 3.412005 5.618820 3.010003 0.000000 6 N 6.194114 4.680241 5.743150 3.117285 1.348515 7 N 7.487554 4.514552 5.759472 4.810687 2.185650 8 N 2.551247 5.225003 7.395849 2.800231 4.520615 9 N 9.329091 12.572134 13.229071 9.013390 10.429998 10 C 7.358553 5.143797 5.794803 4.235357 2.076258 11 C 6.300177 3.299495 5.625360 4.132668 1.343207 12 C 3.965914 2.906500 5.891332 2.415213 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789685 2.436926 3.823270 15 C 3.753556 3.991395 5.465749 2.906719 5.033209 16 C 1.731890 4.204103 7.105635 2.958520 4.299312 17 C 1.712331 6.238641 9.477068 4.996600 5.948128 18 C 2.538658 6.272747 8.765812 4.104594 5.463176 19 C 8.172583 11.461557 12.321220 7.984615 9.424888 20 C 3.975885 7.546079 9.495905 4.779372 6.238432 21 C 4.689343 8.627280 10.862448 6.113683 7.256292 22 C 6.060637 9.843558 11.676106 6.991415 8.191928 23 C 6.749770 10.109501 11.267704 6.776658 8.243666 24 C 6.283673 9.210404 9.958331 5.604160 7.365491 25 C 4.971439 7.900745 9.000719 4.471149 6.314716 26 C 5.202094 2.364524 3.614915 2.348165 2.873064 27 C 6.351918 3.614241 2.343116 2.637949 3.661374 28 C 7.501920 4.067412 1.343168 4.019171 4.604809 29 C 7.737239 3.611889 2.346640 4.928514 4.934604 30 C 6.828640 2.344278 3.602020 4.779490 4.376242 31 C 5.526330 1.356437 4.054412 3.668097 3.342685 32 H 8.275922 6.190914 6.186522 4.913001 3.114369 33 H 6.216861 2.662087 5.861926 4.670018 2.126249 34 H 4.149036 4.755141 5.716307 0.971883 3.437981 35 H 2.842794 2.357289 6.088781 3.348068 4.014411 36 H 2.443361 7.127740 10.550510 6.053832 6.848209 37 H 4.411792 8.640031 11.384247 6.627744 7.495339 38 H 6.754911 10.700253 12.727163 8.017022 9.046843 39 H 7.106422 9.650939 9.805305 5.772722 7.688432 40 H 4.913494 7.290546 7.981969 3.597378 5.786178 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761188 4.498501 2.586097 5.967964 5.894440 43 H 7.263167 2.557091 4.498704 5.743642 5.029681 44 H 3.697277 2.322254 6.405753 3.345378 2.051825 45 H 3.621498 3.890921 6.706739 2.572183 2.056182 46 H 4.225632 4.805107 5.412157 2.562963 5.210230 47 H 3.540028 4.577392 6.403268 3.901181 5.932553 48 H 4.648224 3.725872 4.679935 3.267333 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683945 0.000000 9 N 9.798369 12.007647 7.607373 0.000000 10 C 1.318799 1.356072 6.144579 10.852422 0.000000 11 C 2.201777 1.317803 5.759603 11.722091 2.082169 12 C 2.438614 3.586647 3.289191 9.914139 3.466210 13 C 3.203351 4.417491 2.956325 9.966151 4.225892 14 C 4.645510 5.818997 2.463978 10.009656 5.716442 15 C 5.694657 6.888339 3.133734 10.287078 6.728806 16 C 4.966557 6.461941 1.301183 8.865991 6.184522 17 C 6.451638 8.094521 2.300774 7.744591 7.705943 18 C 5.729314 7.612611 1.376286 6.844228 7.034454 19 C 8.872509 11.090218 6.465629 1.159209 9.981169 20 C 6.207566 8.282583 2.455602 5.378170 7.503030 21 C 7.206853 9.240976 3.728761 4.819448 8.460134 22 C 7.951024 10.066741 4.867127 3.501042 9.159451 23 C 7.819187 10.030281 5.070979 2.586522 8.998865 24 C 6.908364 9.155558 4.228860 3.502371 8.104546 25 C 6.045130 8.245860 2.849545 4.821490 7.313026 26 C 3.636336 4.166633 4.412749 11.318214 4.269690 27 C 4.016414 4.537235 5.171993 11.535196 4.479400 28 C 4.982679 4.959585 6.514442 12.860443 5.139809 29 C 5.572331 5.073728 7.181165 13.918529 5.593812 30 C 5.301355 4.735020 6.659632 13.747456 5.421056 31 C 4.384421 4.269171 5.337223 12.509211 4.779875 32 H 2.094159 2.144465 6.873713 10.875435 1.077325 33 H 3.224622 2.146377 6.090488 12.474198 3.139906 34 H 3.481431 5.398648 1.973874 8.148981 4.725542 35 H 5.067367 5.871770 3.315077 10.915544 6.010557 36 H 7.338263 8.952376 3.340273 7.704736 8.571331 37 H 7.595449 9.492350 4.074230 5.620216 8.828899 38 H 8.815910 10.882537 5.825160 3.481569 9.991860 39 H 7.093835 9.352371 4.862519 3.484590 8.224154 40 H 5.512674 7.697429 2.492328 5.633413 6.774117 41 H 3.963619 4.904605 4.925247 10.761253 4.543016 42 H 6.484304 5.760043 8.249714 14.926870 6.360834 43 H 6.056530 5.208416 7.413728 14.635999 6.081455 44 H 3.281913 3.901859 3.765105 10.638846 4.106363 45 H 2.611302 4.194431 2.693107 8.934773 3.809269 46 H 5.622746 7.068571 2.925811 9.532179 6.708468 47 H 6.654621 7.842655 3.442568 10.482835 7.720392 48 H 5.887555 6.796171 4.133653 11.228703 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366494 2.891816 2.504384 1.499502 2.477732 17 C 7.056027 4.643735 4.773388 3.903999 4.683951 18 C 6.702847 4.263107 4.240452 3.656936 4.326849 19 C 10.731149 8.839327 8.886180 8.882821 9.191927 20 C 7.543390 5.242829 5.252542 4.913262 5.438670 21 C 8.524873 6.305135 6.508559 6.130829 6.726971 22 C 9.479840 7.377941 7.568564 7.321295 7.830569 23 C 9.563710 7.550773 7.589128 7.509242 7.869080 24 C 8.702540 6.693012 6.547935 6.559342 6.806993 25 C 7.656961 5.492851 5.293740 5.201153 5.506783 26 C 3.283846 2.527462 1.516873 2.516005 3.004835 27 C 4.009346 3.634205 2.525313 3.555685 3.569904 28 C 4.590937 4.769948 3.793248 4.696684 4.574081 29 C 4.608495 5.105633 4.333819 5.071958 5.082035 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122290 6.637698 7.567143 33 H 1.077275 2.825299 3.694072 4.707773 5.892525 34 H 4.689457 2.631044 1.919768 2.487340 3.018389 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922085 5.584481 5.823317 4.937122 5.689507 37 H 8.696018 6.479439 6.811900 6.305556 7.012106 38 H 10.303385 8.248488 8.534318 8.253692 8.807564 39 H 9.009770 7.140905 6.878962 7.027153 7.141815 40 H 7.118857 4.990526 4.561805 4.567501 4.733040 41 H 4.512760 3.891164 2.721137 3.781802 3.657695 42 H 5.431866 6.152618 5.413148 6.115407 6.038544 43 H 4.442787 5.043030 4.676267 5.094054 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210681 46 H 6.176915 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598757 5.685020 0.000000 20 C 3.586374 2.530920 1.466134 4.218962 0.000000 21 C 4.713877 3.016269 2.496439 3.708750 1.398662 22 C 5.964398 4.393262 3.764004 2.446842 2.417046 23 C 6.305818 5.195843 4.257712 1.427313 2.791650 24 C 5.520822 4.937508 3.753229 2.447125 2.417364 25 C 4.140160 3.760327 2.478831 3.709944 1.398044 26 C 3.835224 6.192196 5.724853 10.265299 6.738286 27 C 4.829363 7.190205 6.534542 10.544223 7.368995 28 C 6.072513 8.468567 7.878817 11.887787 8.745108 29 C 6.522275 8.910678 8.509504 12.907529 9.521500 30 C 5.827668 8.132336 7.910467 12.688692 9.048795 31 C 4.498513 6.779366 6.559880 11.431733 7.715895 32 H 7.053431 8.487873 7.718799 10.087122 8.021643 33 H 5.477089 7.190413 7.022120 11.446171 8.014736 34 H 2.480547 4.225107 3.214550 7.094109 3.811791 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206896 6.598299 2.933659 37 H 4.824639 2.720413 2.721639 4.571085 2.155368 38 H 6.851587 5.052082 4.635123 2.666546 3.396761 39 H 6.157457 5.875080 4.619353 2.667641 3.397032 40 H 3.755261 4.030519 2.676091 4.581443 2.143879 41 H 4.850329 7.106883 6.274638 9.812459 6.928049 42 H 7.579573 9.970447 9.581585 13.930226 10.590078 43 H 6.472313 8.680221 8.600137 13.560190 9.809271 44 H 3.046098 4.663348 4.600720 9.539952 5.745627 45 H 2.628575 3.926633 3.452485 7.857432 4.313121 46 H 2.745294 4.784968 4.142596 8.473562 5.016036 47 H 2.699473 4.527538 4.395829 9.379224 5.559905 48 H 3.427650 5.714228 5.375809 10.151158 6.475840 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015814 9.055583 9.005371 7.893705 6.682511 27 C 8.709626 9.623425 9.377883 8.150425 7.057289 28 C 10.086547 11.005044 10.741857 9.496096 8.423470 29 C 10.820795 11.836186 11.701158 10.515117 9.365107 30 C 10.277836 11.387039 11.412437 10.324448 9.092522 31 C 8.921382 10.049832 10.130365 9.091883 7.832106 32 H 8.938049 9.501617 9.225507 8.337994 7.698518 33 H 8.978815 10.029881 10.219520 9.387491 8.259689 34 H 5.154771 6.032417 5.850373 4.711621 3.528620 35 H 6.801292 8.063393 8.378332 7.512415 6.140482 36 H 2.911348 4.235945 5.266796 5.286871 4.292101 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151311 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137043 1.079687 41 H 8.291186 9.093152 8.715181 7.431284 6.435712 42 H 11.895507 12.902281 12.741568 11.536114 10.405677 43 H 10.987062 12.146536 12.256959 11.219083 9.957285 44 H 6.704970 7.876249 8.210069 7.452380 6.204499 45 H 5.303651 6.351510 6.569748 5.802775 4.636824 46 H 6.366114 7.340955 7.213148 6.059842 4.840160 47 H 6.751271 7.895277 8.042094 7.079173 5.778730 48 H 7.782361 8.869578 8.853186 7.735873 6.466285 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153515 5.153264 5.736271 6.288634 6.283306 33 H 3.376222 4.281179 4.708265 4.423104 3.540903 34 H 3.182159 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235170 8.258831 9.530384 9.937284 9.110476 37 H 8.322740 9.153639 10.512726 11.131961 10.466582 38 H 10.034756 10.649448 12.031909 12.830843 12.333479 39 H 8.112836 8.187460 9.485123 10.598512 10.547812 40 H 5.856763 6.111301 7.459399 8.456340 8.280034 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359966 3.613399 4.718597 5.486205 5.324568 47 H 3.996694 4.612988 5.524562 5.913843 5.448509 48 H 2.664249 3.040056 3.796816 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739185 0.000000 33 H 2.919807 4.151888 0.000000 34 H 4.416841 5.368468 5.232421 0.000000 35 H 2.801573 7.009696 4.402311 3.495440 0.000000 36 H 7.760871 9.333895 8.027161 5.261089 5.198826 37 H 9.092203 9.379418 9.047644 5.700457 6.826207 38 H 10.981831 10.316857 10.832673 7.061342 8.935762 39 H 9.387690 8.350627 9.762228 4.972672 8.039960 40 H 7.076365 7.173909 7.733795 2.705654 5.586099 41 H 3.358089 5.071140 4.978608 3.152770 4.414234 42 H 3.376666 6.974645 5.196610 6.903841 5.945102 43 H 2.129151 6.963913 3.774038 6.532880 4.527393 44 H 2.968442 5.152021 2.547919 3.531936 2.452933 45 H 4.131426 4.675692 3.710345 2.390070 3.254259 46 H 4.352829 7.437204 6.381837 2.560848 3.053911 47 H 4.501097 8.582602 6.690332 3.847680 2.510263 48 H 3.199828 7.603756 5.766091 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267808 0.000000 38 H 4.688534 2.450509 0.000000 39 H 6.301461 4.942899 4.290058 0.000000 40 H 4.765323 4.284915 4.942020 2.467087 0.000000 41 H 8.180132 8.846312 10.142935 7.364197 5.437916 42 H 10.992446 12.210082 13.901683 11.580896 9.477893 43 H 9.605444 11.090958 13.059158 11.496362 9.191091 44 H 5.524075 6.711304 8.681635 7.993136 5.787367 45 H 4.824036 5.490384 7.199740 6.328541 4.282944 46 H 5.802487 6.807028 8.362270 6.283818 3.965517 47 H 5.430554 6.941672 8.820999 7.491637 5.123237 48 H 6.718715 8.074669 9.859145 7.989094 5.622478 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374906 6.438156 6.187995 4.650570 4.327994 47 H 4.723721 6.817599 6.074912 4.769185 4.904308 48 H 3.318259 5.105219 4.706136 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3192158301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793731200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000015 0.000022 -0.000027 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3471 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 0.000003835 0.000001260 2 9 0.000002223 0.000003275 0.000001496 3 9 -0.000001371 -0.000001122 -0.000000676 4 8 -0.000000519 -0.000000818 -0.000000453 5 7 0.000003513 -0.000000947 0.000000354 6 7 0.000003123 -0.000002460 -0.000000058 7 7 0.000005465 -0.000001993 0.000000509 8 7 -0.000001269 0.000000768 0.000000163 9 7 -0.000003174 -0.000005815 -0.000002560 10 6 0.000004315 -0.000003279 -0.000000298 11 6 0.000004518 -0.000000614 0.000000829 12 6 0.000002218 0.000000388 0.000000553 13 6 0.000000170 0.000000622 0.000000248 14 6 -0.000000654 0.000002377 0.000000519 15 6 -0.000002673 0.000002610 0.000000310 16 6 -0.000000310 0.000001962 0.000000830 17 6 -0.000000418 0.000002517 0.000000740 18 6 -0.000000801 0.000001019 -0.000000221 19 6 -0.000002572 -0.000004852 -0.000001911 20 6 -0.000001423 -0.000000514 -0.000000459 21 6 -0.000001056 -0.000000516 -0.000000426 22 6 -0.000001564 -0.000001853 -0.000000887 23 6 -0.000002252 -0.000003311 -0.000001538 24 6 -0.000002694 -0.000003263 -0.000001689 25 6 -0.000002352 -0.000001843 -0.000001129 26 6 0.000000389 0.000000841 0.000000426 27 6 -0.000000464 -0.000000289 -0.000000249 28 6 -0.000000644 0.000000033 -0.000000011 29 6 0.000000481 0.000001263 0.000000452 30 6 0.000001371 0.000002403 0.000000987 31 6 0.000001145 0.000002290 0.000000936 32 1 0.000004631 -0.000004612 -0.000000543 33 1 0.000004800 0.000000836 0.000001239 34 1 -0.000000971 -0.000000861 -0.000000410 35 1 -0.000000021 0.000003496 0.000001089 36 1 -0.000000251 0.000003059 0.000000919 37 1 -0.000000288 0.000000481 0.000000129 38 1 -0.000001114 -0.000001909 -0.000000772 39 1 -0.000003357 -0.000004381 -0.000002101 40 1 -0.000002594 -0.000001918 -0.000001090 41 1 -0.000001339 -0.000001250 -0.000000679 42 1 0.000000413 0.000001412 0.000000551 43 1 0.000002108 0.000003421 0.000001532 44 1 0.000002788 0.000001717 0.000001091 45 1 0.000002132 -0.000000047 0.000000421 46 1 -0.000003354 0.000001403 -0.000000222 47 1 -0.000003343 0.000003689 0.000000501 48 1 -0.000002706 0.000002753 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005815 RMS 0.000002042 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 0.000000065 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= 3.23D-11 DEPred=-4.58D-11 R=-7.04D-01 Trust test=-7.04D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 Eigenvalues --- 0.00142 0.00226 0.00328 0.00362 0.00653 Eigenvalues --- 0.00891 0.01173 0.01446 0.01693 0.01799 Eigenvalues --- 0.01855 0.01901 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02245 Eigenvalues --- 0.02253 0.02262 0.02274 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02325 0.02392 0.02538 Eigenvalues --- 0.02729 0.02800 0.02852 0.03880 0.04592 Eigenvalues --- 0.04987 0.05076 0.05451 0.05471 0.05596 Eigenvalues --- 0.05711 0.05906 0.06015 0.06512 0.06955 Eigenvalues --- 0.07709 0.08156 0.08383 0.09639 0.12903 Eigenvalues --- 0.15046 0.15573 0.15909 0.15937 0.16000 Eigenvalues --- 0.16002 0.16003 0.16010 0.16012 0.16028 Eigenvalues --- 0.16065 0.16104 0.16214 0.16896 0.17652 Eigenvalues --- 0.19093 0.19429 0.21657 0.22052 0.22274 Eigenvalues --- 0.22849 0.22943 0.23319 0.23923 0.24235 Eigenvalues --- 0.24622 0.24771 0.24991 0.25002 0.25108 Eigenvalues --- 0.25333 0.25684 0.25808 0.26538 0.27472 Eigenvalues --- 0.29632 0.30160 0.30887 0.31910 0.32653 Eigenvalues --- 0.33524 0.34247 0.34714 0.34964 0.35044 Eigenvalues --- 0.35105 0.35237 0.35358 0.35867 0.35952 Eigenvalues --- 0.35981 0.36012 0.36044 0.36074 0.36182 Eigenvalues --- 0.36456 0.36500 0.36648 0.37045 0.38583 Eigenvalues --- 0.39661 0.41059 0.41720 0.42924 0.43269 Eigenvalues --- 0.43608 0.44170 0.46150 0.46395 0.47144 Eigenvalues --- 0.47253 0.47442 0.47879 0.48242 0.48450 Eigenvalues --- 0.48881 0.49680 0.50580 0.52105 0.52957 Eigenvalues --- 0.53610 0.54052 0.55101 0.55970 0.60503 Eigenvalues --- 0.63992 0.67398 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.22525819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52442 0.47558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.679909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901561 8.100697 6.703117 2 9 0 -1.707143 11.025976 3.033193 3 9 0 2.316914 9.183281 -0.078963 4 8 0 1.179269 8.317542 4.484319 5 7 0 1.080568 11.284222 4.983510 6 7 0 2.361958 11.070303 5.345132 7 7 0 2.167749 13.017917 4.215786 8 7 0 -0.478476 7.325596 6.511439 9 7 0 3.572284 4.011919 12.032583 10 6 0 2.969802 12.137016 4.863593 11 6 0 0.986141 12.441977 4.309054 12 6 0 0.046437 10.312769 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256759 7.085933 3.485358 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169908 7.374467 8.070360 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818155 4.523529 11.316126 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204444 6.282064 10.080701 22 6 0 0.690307 5.670423 10.936741 23 6 0 1.888760 5.153186 10.434661 24 6 0 2.176258 5.255901 9.071127 25 6 0 1.271758 5.867256 8.223111 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219472 9.178810 1.991253 28 6 0 1.313096 9.636223 0.689994 29 6 0 0.414743 10.538066 0.151303 30 6 0 -0.614915 11.000264 0.959062 31 6 0 -0.705587 10.541006 2.257558 32 1 0 4.028918 12.287451 4.991156 33 1 0 0.050755 12.814642 3.926044 34 1 0 1.005183 7.864193 5.326178 35 1 0 -2.084650 8.969941 4.122701 36 1 0 -2.727078 7.230744 8.979682 37 1 0 -1.118461 6.693145 10.485081 38 1 0 0.472205 5.595961 11.992051 39 1 0 3.102189 4.855656 8.684525 40 1 0 1.487688 5.941768 7.167864 41 1 0 1.940032 8.476316 2.378072 42 1 0 0.523897 10.870664 -0.869992 43 1 0 -1.342562 11.711129 0.596728 44 1 0 -0.908176 10.830489 5.204898 45 1 0 0.196283 9.918733 6.241035 46 1 0 -0.403627 6.452332 3.719981 47 1 0 -2.170078 6.510797 3.625974 48 1 0 -1.192579 7.383741 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380449 3.412002 5.618820 3.010004 0.000000 6 N 6.194136 4.680237 5.743143 3.117282 1.348515 7 N 7.487575 4.514548 5.759475 4.810689 2.185650 8 N 2.551247 5.225001 7.395851 2.800231 4.520609 9 N 9.329092 12.572126 13.229077 9.013390 10.429979 10 C 7.358575 5.143792 5.794797 4.235356 2.076258 11 C 6.300196 3.299493 5.625366 4.132672 1.343207 12 C 3.965933 2.906499 5.891332 2.415213 1.441611 13 C 3.993317 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753544 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477069 4.996605 5.948144 18 C 2.538659 6.272749 8.765814 4.104598 5.463180 19 C 8.172584 11.461550 12.321225 7.984615 9.424872 20 C 3.975885 7.546078 9.495909 4.779374 6.238430 21 C 4.689343 8.627292 10.862462 6.113700 7.256321 22 C 6.060637 9.843566 11.676120 6.991429 8.191948 23 C 6.749771 10.109496 11.267709 6.776659 8.243654 24 C 6.283675 9.210386 9.958325 5.604145 7.365447 25 C 4.971441 7.900727 9.000711 4.471132 6.314672 26 C 5.202100 2.364524 3.614915 2.348164 2.873062 27 C 6.351921 3.614241 2.343116 2.637949 3.661373 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828646 2.344278 3.602020 4.779490 4.376240 31 C 5.526337 1.356437 4.054412 3.668097 3.342683 32 H 8.275944 6.190908 6.186512 4.912999 3.114369 33 H 6.216879 2.662089 5.861939 4.670023 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088782 3.348067 4.014411 36 H 2.443360 7.127747 10.550511 6.053838 6.848228 37 H 4.411790 8.640058 11.384270 6.627773 7.495398 38 H 6.754910 10.700268 12.727183 8.017043 9.046881 39 H 7.106425 9.650910 9.805290 5.772695 7.688363 40 H 4.913499 7.290516 7.981950 3.597338 5.786101 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263174 2.557091 4.498704 5.743642 5.029678 44 H 3.697298 2.322254 6.405753 3.345379 2.051825 45 H 3.621521 3.890921 6.706738 2.572183 2.056183 46 H 4.225622 4.805106 5.412153 2.562963 5.210230 47 H 3.540009 4.577394 6.403267 3.901180 5.932553 48 H 4.648213 3.725872 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798351 12.007624 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852401 0.000000 11 C 2.201777 1.317803 5.759597 11.722070 2.082169 12 C 2.438614 3.586647 3.289185 9.914124 3.466210 13 C 3.203349 4.417492 2.956323 9.966147 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888339 3.133741 10.287093 6.728804 16 C 4.966560 6.461944 1.301183 8.865992 6.184524 17 C 6.451658 8.094538 2.300774 7.744592 7.705962 18 C 5.729321 7.612615 1.376286 6.844229 7.034461 19 C 8.872494 11.090198 6.465630 1.159209 9.981151 20 C 6.207566 8.282580 2.455603 5.378171 7.503030 21 C 7.206890 9.241009 3.728764 4.819448 8.460173 22 C 7.951052 10.066765 4.867130 3.501042 9.159480 23 C 7.819175 10.030266 5.070980 2.586522 8.998852 24 C 6.908314 9.155507 4.228859 3.502371 8.104493 25 C 6.045081 8.245812 2.849543 4.821490 7.312976 26 C 3.636331 4.166633 4.412749 11.318213 4.269686 27 C 4.016407 4.537237 5.171993 11.535198 4.479395 28 C 4.982671 4.959586 6.514443 12.860445 5.139803 29 C 5.572323 5.073728 7.181166 13.918530 5.593805 30 C 5.301348 4.735018 6.659632 13.747453 5.421048 31 C 4.384416 4.269169 5.337223 12.509207 4.779870 32 H 2.094159 2.144465 6.873709 10.875414 1.077325 33 H 3.224622 2.146377 6.090483 12.474176 3.139906 34 H 3.481428 5.398648 1.973874 8.148981 4.725540 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338287 8.952397 3.340273 7.704739 8.571355 37 H 7.595519 9.492417 4.074236 5.620215 8.828972 38 H 8.815958 10.882582 5.825163 3.481569 9.991912 39 H 7.093753 9.352289 4.862516 3.484591 8.224065 40 H 5.512584 7.697347 2.492323 5.633413 6.774027 41 H 3.963614 4.904609 4.925248 10.761258 4.543013 42 H 6.484296 5.760042 8.249715 14.926871 6.360826 43 H 6.056523 5.208412 7.413728 14.635994 6.081448 44 H 3.281913 3.901859 3.765099 10.638830 4.106363 45 H 2.611303 4.194431 2.693099 8.934756 3.809270 46 H 5.622742 7.068571 2.925821 9.532199 6.708465 47 H 6.654619 7.842655 3.442575 10.482852 7.720390 48 H 5.887552 6.796171 4.133660 11.228720 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056042 4.643748 4.773395 3.903998 4.683944 18 C 6.702850 4.263110 4.240454 3.656937 4.326851 19 C 10.731131 8.839314 8.886178 8.882824 9.191941 20 C 7.543386 5.242826 5.252543 4.913264 5.438677 21 C 8.524901 6.305157 6.508574 6.130834 6.726970 22 C 9.479858 7.377955 7.568575 7.321299 7.830572 23 C 9.563695 7.550762 7.589126 7.509244 7.869093 24 C 8.702494 6.692978 6.547920 6.559342 6.807014 25 C 7.656917 5.492815 5.293723 5.201152 5.506803 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009352 3.634205 2.525313 3.555684 3.569902 28 C 4.590942 4.769948 3.793247 4.696683 4.574079 29 C 4.608499 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637696 7.567140 33 H 1.077275 2.825299 3.694077 4.707776 5.892529 34 H 4.689457 2.631042 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922102 5.584496 5.823324 4.937121 5.689499 37 H 8.696075 6.479485 6.811928 6.305564 7.012099 38 H 10.303422 8.248515 8.534336 8.253697 8.807562 39 H 9.009699 7.140852 6.878935 7.027151 7.141842 40 H 7.118783 4.990465 4.561771 4.567498 4.733071 41 H 4.512767 3.891164 2.721137 3.781801 3.657693 42 H 5.431870 6.152617 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210682 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427313 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265298 6.738287 27 C 4.829364 7.190208 6.534545 10.544225 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745111 29 C 6.522276 8.910681 8.509507 12.907530 9.521502 30 C 5.827669 8.132340 7.910469 12.688689 9.048796 31 C 4.498515 6.779371 6.559883 11.431729 7.715895 32 H 7.053434 8.487894 7.718807 10.087105 8.021644 33 H 5.477092 7.190425 7.022121 11.446151 8.014731 34 H 2.480547 4.225112 3.214554 7.094110 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721641 4.571084 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812464 6.928053 42 H 7.579574 9.970450 9.581588 13.930227 10.590080 43 H 6.472315 8.680226 8.600139 13.560187 9.809272 44 H 3.046100 4.663360 4.600721 9.539937 5.745623 45 H 2.628579 3.926650 3.452489 7.857417 4.313117 46 H 2.745295 4.784963 4.142601 8.473581 5.016046 47 H 2.699472 4.527526 4.395828 9.379240 5.559911 48 H 3.427650 5.714222 5.375812 10.151173 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055594 9.005371 7.893691 6.682496 27 C 8.709641 9.623438 9.377885 8.150415 7.057278 28 C 10.086561 11.005057 10.741860 9.496087 8.423460 29 C 10.820808 11.836198 11.701159 10.515106 9.365096 30 C 10.277850 11.387049 11.412435 10.324434 9.092508 31 C 8.921395 10.049842 10.130363 9.091869 7.832091 32 H 8.938092 9.501651 9.225495 8.337938 7.698465 33 H 8.978836 10.029894 10.219504 9.387449 8.259649 34 H 5.154787 6.032429 5.850374 4.711608 3.528604 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291201 9.093166 8.715185 7.431276 6.435702 42 H 11.895521 12.902293 12.741569 11.536105 10.405667 43 H 10.987075 12.146546 12.256957 11.219069 9.957271 44 H 6.704988 7.876260 8.210057 7.452348 6.204466 45 H 5.303676 6.351525 6.569735 5.802734 4.636781 46 H 6.366115 7.340960 7.213164 6.059869 4.840186 47 H 6.751262 7.895274 8.042108 7.079201 5.778758 48 H 7.782362 8.869582 8.853199 7.735893 6.466303 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153509 5.153257 5.736261 6.288624 6.283297 33 H 3.376231 4.281190 4.708277 4.423116 3.540913 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875664 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937288 9.110480 37 H 8.322767 9.153664 10.512750 11.131985 10.466607 38 H 10.034774 10.649468 12.031929 12.830861 12.333497 39 H 8.112812 8.187440 9.485104 10.598492 10.547788 40 H 5.856734 6.111275 7.459376 8.456317 8.280009 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613396 4.718594 5.486202 5.324566 47 H 3.996694 4.612987 5.524561 5.913843 5.448510 48 H 2.664249 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919815 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760876 9.333922 8.027174 5.261095 5.198824 37 H 9.092229 9.379497 9.047693 5.700482 6.826214 38 H 10.981848 10.316916 10.832702 7.061360 8.935765 39 H 9.387665 8.350531 9.762164 4.972648 8.039955 40 H 7.076337 7.173814 7.733730 2.705613 5.586094 41 H 3.358089 5.071134 4.978620 3.152771 4.414234 42 H 3.376667 6.974634 5.196621 6.903841 5.945103 43 H 2.129151 6.963903 3.774045 6.532880 4.527394 44 H 2.968442 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675694 3.710343 2.390067 3.254259 46 H 4.352828 7.437200 6.381842 2.560852 3.053911 47 H 4.501098 8.582599 6.690337 3.847682 2.510264 48 H 3.199827 7.603752 5.766097 3.659102 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846337 10.142955 7.364179 5.437891 42 H 10.992449 12.210106 13.901701 11.580877 9.477872 43 H 9.605449 11.090983 13.059174 11.496338 9.191066 44 H 5.524089 6.711346 8.681657 7.993088 5.787313 45 H 4.824055 5.490437 7.199769 6.328482 4.282872 46 H 5.802482 6.807022 8.362271 6.283853 3.965557 47 H 5.430539 6.941650 8.820988 7.491677 5.123284 48 H 6.718708 8.074665 9.859146 7.989120 5.622505 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650569 4.327995 47 H 4.723720 6.817599 6.074913 4.769186 4.904308 48 H 3.318260 5.105218 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191160817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792733744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000045 0.000003856 0.000001188 2 9 0.000002228 0.000003259 0.000001486 3 9 -0.000001409 -0.000001104 -0.000000647 4 8 -0.000000657 -0.000000842 -0.000000390 5 7 0.000003273 -0.000000766 0.000000384 6 7 0.000003309 -0.000002613 -0.000000151 7 7 0.000005165 -0.000002042 0.000000411 8 7 -0.000001131 0.000000746 0.000000114 9 7 -0.000003091 -0.000005896 -0.000002490 10 6 0.000004425 -0.000003239 -0.000000098 11 6 0.000004578 -0.000000528 0.000000720 12 6 0.000002156 0.000000395 0.000000587 13 6 0.000000300 0.000000718 0.000000268 14 6 -0.000000686 0.000002328 0.000000594 15 6 -0.000002657 0.000002553 0.000000267 16 6 -0.000000708 0.000002184 0.000000510 17 6 -0.000000296 0.000002495 0.000000715 18 6 -0.000000952 0.000000922 0.000000174 19 6 -0.000002691 -0.000004754 -0.000002008 20 6 -0.000001451 -0.000000478 -0.000000504 21 6 -0.000000966 -0.000000509 -0.000000417 22 6 -0.000001484 -0.000001852 -0.000000872 23 6 -0.000002332 -0.000003275 -0.000001534 24 6 -0.000002736 -0.000003296 -0.000001699 25 6 -0.000002325 -0.000001922 -0.000001046 26 6 0.000000305 0.000000908 0.000000338 27 6 -0.000000593 -0.000000227 -0.000000167 28 6 -0.000000546 0.000000015 -0.000000132 29 6 0.000000424 0.000001279 0.000000498 30 6 0.000001345 0.000002383 0.000001066 31 6 0.000001322 0.000002140 0.000000932 32 1 0.000004653 -0.000004622 -0.000000527 33 1 0.000004934 0.000000754 0.000001264 34 1 -0.000000897 -0.000000827 -0.000000453 35 1 0.000000022 0.000003455 0.000001111 36 1 -0.000000226 0.000003013 0.000000915 37 1 -0.000000295 0.000000558 0.000000126 38 1 -0.000001084 -0.000001881 -0.000000816 39 1 -0.000003381 -0.000004413 -0.000002092 40 1 -0.000002612 -0.000001940 -0.000001141 41 1 -0.000001318 -0.000001260 -0.000000665 42 1 0.000000425 0.000001410 0.000000541 43 1 0.000002102 0.000003428 0.000001518 44 1 0.000002889 0.000001656 0.000001115 45 1 0.000002122 -0.000000023 0.000000417 46 1 -0.000003374 0.000001407 -0.000000240 47 1 -0.000003336 0.000003698 0.000000500 48 1 -0.000002698 0.000002748 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005896 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000020 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= -4.27D-11 DEPred=-3.68D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 Eigenvalues --- 0.00202 0.00240 0.00292 0.00355 0.00655 Eigenvalues --- 0.00914 0.01171 0.01436 0.01694 0.01799 Eigenvalues --- 0.01830 0.01886 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02252 0.02261 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02389 0.02519 Eigenvalues --- 0.02686 0.02797 0.02865 0.03882 0.04589 Eigenvalues --- 0.04946 0.05053 0.05430 0.05451 0.05594 Eigenvalues --- 0.05710 0.05963 0.05976 0.06510 0.06868 Eigenvalues --- 0.07703 0.08055 0.08375 0.09634 0.12899 Eigenvalues --- 0.14894 0.15591 0.15909 0.15941 0.16000 Eigenvalues --- 0.16003 0.16003 0.16010 0.16014 0.16029 Eigenvalues --- 0.16062 0.16109 0.16206 0.16911 0.17634 Eigenvalues --- 0.19054 0.19411 0.21599 0.22051 0.22307 Eigenvalues --- 0.22878 0.22922 0.23290 0.23942 0.24239 Eigenvalues --- 0.24625 0.24786 0.24998 0.25008 0.25094 Eigenvalues --- 0.25328 0.25671 0.25815 0.26452 0.27586 Eigenvalues --- 0.29661 0.30138 0.30905 0.31675 0.32652 Eigenvalues --- 0.33614 0.34509 0.34740 0.34968 0.35043 Eigenvalues --- 0.35104 0.35239 0.35370 0.35867 0.35952 Eigenvalues --- 0.35969 0.36007 0.36044 0.36073 0.36178 Eigenvalues --- 0.36462 0.36502 0.36697 0.37107 0.38627 Eigenvalues --- 0.39574 0.41031 0.41692 0.42912 0.43196 Eigenvalues --- 0.43604 0.44081 0.46142 0.46396 0.47134 Eigenvalues --- 0.47197 0.47426 0.47760 0.48232 0.48447 Eigenvalues --- 0.48876 0.49593 0.50650 0.52107 0.53011 Eigenvalues --- 0.53588 0.54066 0.55043 0.55953 0.60503 Eigenvalues --- 0.63877 0.67498 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.88386465D-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= 2.01518967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 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0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 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=-2.215197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100704 6.703119 2 9 0 -1.707146 11.025971 3.033190 3 9 0 2.316921 9.183287 -0.078959 4 8 0 1.179272 8.317546 4.484321 5 7 0 1.080561 11.284226 4.983511 6 7 0 2.361952 11.070313 5.345136 7 7 0 2.167738 13.017925 4.215787 8 7 0 -0.478475 7.325593 6.511438 9 7 0 3.572278 4.011904 12.032579 10 6 0 2.969793 12.137028 4.863597 11 6 0 0.986131 12.441980 4.309053 12 6 0 0.046433 10.312770 5.238648 13 6 0 0.063908 9.133634 4.236211 14 6 0 -1.255960 8.316070 4.393500 15 6 0 -1.256751 7.085929 3.485358 16 6 0 -1.425135 7.892691 5.822009 17 6 0 -2.169904 7.374474 8.070362 18 6 0 -0.876116 7.028290 7.795048 19 6 0 2.818151 4.523518 11.316123 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204433 6.282085 10.080704 22 6 0 0.690317 5.670440 10.936744 23 6 0 1.888758 5.153179 10.434659 24 6 0 2.176245 5.255873 9.071121 25 6 0 1.271747 5.867232 8.223106 26 6 0 0.189273 9.631603 2.808901 27 6 0 1.219476 9.178813 1.991255 28 6 0 1.313101 9.636226 0.689995 29 6 0 0.414746 10.538066 0.151303 30 6 0 -0.614915 11.000261 0.959061 31 6 0 -0.705587 10.541003 2.257557 32 1 0 4.028908 12.287466 4.991163 33 1 0 0.050745 12.814641 3.926041 34 1 0 1.005185 7.864196 5.326179 35 1 0 -2.084648 8.969935 4.122698 36 1 0 -2.727072 7.230755 8.979685 37 1 0 -1.118439 6.693185 10.485087 38 1 0 0.472223 5.595995 11.992056 39 1 0 3.102167 4.855610 8.684516 40 1 0 1.487668 5.941728 7.167856 41 1 0 1.940038 8.476322 2.378075 42 1 0 0.523900 10.870664 -0.869992 43 1 0 -1.342564 11.711124 0.596725 44 1 0 -0.908181 10.830486 5.204896 45 1 0 0.196280 9.918735 6.241035 46 1 0 -0.403618 6.452331 3.719985 47 1 0 -2.170069 6.510791 3.625973 48 1 0 -1.192568 7.383736 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380439 3.412002 5.618820 3.010004 0.000000 6 N 6.194127 4.680237 5.743144 3.117284 1.348515 7 N 7.487564 4.514548 5.759475 4.810690 2.185650 8 N 2.551247 5.225001 7.395851 2.800232 4.520612 9 N 9.329092 12.572130 13.229077 9.013391 10.429989 10 C 7.358565 5.143792 5.794799 4.235358 2.076258 11 C 6.300186 3.299492 5.625365 4.132672 1.343207 12 C 3.965924 2.906499 5.891332 2.415213 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789684 2.436925 3.823270 15 C 3.753550 3.991396 5.465748 2.906719 5.033208 16 C 1.731890 4.204103 7.105635 2.958520 4.299314 17 C 1.712331 6.238643 9.477069 4.996603 5.948136 18 C 2.538659 6.272747 8.765814 4.104597 5.463179 19 C 8.172583 11.461553 12.321225 7.984616 9.424881 20 C 3.975885 7.546078 9.495909 4.779374 6.238432 21 C 4.689343 8.627286 10.862457 6.113693 7.256308 22 C 6.060637 9.843562 11.676115 6.991424 8.191940 23 C 6.749771 10.109498 11.267709 6.776659 8.243661 24 C 6.283674 9.210394 9.958330 5.604153 7.365468 25 C 4.971440 7.900735 9.000717 4.471141 6.314693 26 C 5.202097 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604808 29 C 7.737240 3.611890 2.346640 4.928514 4.934602 30 C 6.828643 2.344278 3.602020 4.779490 4.376240 31 C 5.526333 1.356437 4.054412 3.668097 3.342683 32 H 8.275935 6.190908 6.186515 4.913001 3.114369 33 H 6.216868 2.662087 5.861937 4.670023 2.126249 34 H 4.149040 4.755141 5.716308 0.971883 3.437981 35 H 2.842794 2.357290 6.088781 3.348068 4.014410 36 H 2.443360 7.127742 10.550511 6.053836 6.848219 37 H 4.411791 8.640045 11.384260 6.627761 7.495372 38 H 6.754910 10.700260 12.727175 8.017034 9.046864 39 H 7.106424 9.650923 9.805299 5.772708 7.688396 40 H 4.913497 7.290530 7.981961 3.597358 5.786137 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761189 4.498501 2.586097 5.967964 5.894438 43 H 7.263170 2.557091 4.498704 5.743642 5.029678 44 H 3.697286 2.322255 6.405754 3.345378 2.051825 45 H 3.621511 3.890922 6.706738 2.572183 2.056183 46 H 4.225627 4.805107 5.412156 2.562963 5.210230 47 H 3.540018 4.577394 6.403268 3.901180 5.932553 48 H 4.648218 3.725873 4.679935 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683944 0.000000 9 N 9.798363 12.007638 7.607373 0.000000 10 C 1.318799 1.356072 6.144578 10.852415 0.000000 11 C 2.201777 1.317803 5.759600 11.722081 2.082169 12 C 2.438614 3.586647 3.289188 9.914131 3.466210 13 C 3.203349 4.417492 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463978 10.009658 5.716441 15 C 5.694655 6.888340 3.133738 10.287086 6.728805 16 C 4.966559 6.461943 1.301183 8.865992 6.184524 17 C 6.451650 8.094530 2.300774 7.744591 7.705954 18 C 5.729320 7.612613 1.376286 6.844228 7.034460 19 C 8.872505 11.090210 6.465630 1.159209 9.981163 20 C 6.207569 8.282583 2.455602 5.378171 7.503032 21 C 7.206876 9.240995 3.728762 4.819448 8.460158 22 C 7.951042 10.066756 4.867128 3.501042 9.159469 23 C 7.819184 10.030276 5.070980 2.586522 8.998862 24 C 6.908340 9.155533 4.228859 3.502371 8.104521 25 C 6.045106 8.245836 2.849544 4.821491 7.313002 26 C 3.636332 4.166633 4.412749 11.318214 4.269686 27 C 4.016409 4.537237 5.171994 11.535199 4.479396 28 C 4.982672 4.959586 6.514443 12.860446 5.139804 29 C 5.572324 5.073727 7.181166 13.918531 5.593806 30 C 5.301348 4.735017 6.659632 13.747455 5.421049 31 C 4.384416 4.269169 5.337223 12.509209 4.779870 32 H 2.094159 2.144465 6.873713 10.875430 1.077325 33 H 3.224622 2.146377 6.090485 12.474187 3.139906 34 H 3.481431 5.398650 1.973875 8.148982 4.725543 35 H 5.067365 5.871769 3.315077 10.915544 6.010556 36 H 7.338277 8.952386 3.340273 7.704737 8.571345 37 H 7.595490 9.492387 4.074233 5.620216 8.828941 38 H 8.815939 10.882563 5.825162 3.481569 9.991891 39 H 7.093794 9.352330 4.862518 3.484591 8.224110 40 H 5.512628 7.697387 2.492326 5.633413 6.774071 41 H 3.963616 4.904609 4.925248 10.761258 4.543015 42 H 6.484297 5.760042 8.249715 14.926873 6.360827 43 H 6.056523 5.208412 7.413728 14.635997 6.081448 44 H 3.281913 3.901859 3.765100 10.638836 4.106363 45 H 2.611303 4.194431 2.693102 8.934763 3.809269 46 H 5.622744 7.068572 2.925816 9.532190 6.708467 47 H 6.654620 7.842655 3.442572 10.482844 7.720391 48 H 5.887553 6.796171 4.133657 11.228712 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504385 1.499503 2.477732 17 C 7.056034 4.643741 4.773392 3.903999 4.683947 18 C 6.702848 4.263108 4.240453 3.656937 4.326850 19 C 10.731141 8.839320 8.886180 8.882823 9.191934 20 C 7.543388 5.242827 5.252543 4.913263 5.438674 21 C 8.524888 6.305146 6.508567 6.130832 6.726970 22 C 9.479850 7.377948 7.568570 7.321297 7.830570 23 C 9.563703 7.550767 7.589128 7.509243 7.869087 24 C 8.702517 6.692993 6.547927 6.559342 6.807004 25 C 7.656938 5.492831 5.293731 5.201153 5.506794 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009351 3.634206 2.525313 3.555684 3.569903 28 C 4.590941 4.769948 3.793247 4.696684 4.574080 29 C 4.608498 5.105633 4.333819 5.071958 5.082035 30 C 3.983007 4.384620 3.832076 4.405814 4.702779 31 C 3.268678 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567141 33 H 1.077275 2.825299 3.694076 4.707774 5.892528 34 H 4.689458 2.631043 1.919768 2.487340 3.018390 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922092 5.584488 5.823321 4.937121 5.689503 37 H 8.696048 6.479463 6.811915 6.305561 7.012102 38 H 10.303405 8.248502 8.534328 8.253695 8.807563 39 H 9.009733 7.140876 6.878948 7.027152 7.141829 40 H 7.118818 4.990493 4.561787 4.567499 4.733057 41 H 4.512766 3.891164 2.721137 3.781801 3.657694 42 H 5.431868 6.152617 5.413148 6.115407 6.038544 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664883 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016267 2.496439 3.708750 1.398662 22 C 5.964398 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265299 6.738287 27 C 4.829364 7.190206 6.534545 10.544226 7.368997 28 C 6.072513 8.468568 7.878819 11.887790 8.745110 29 C 6.522275 8.910680 8.509506 12.907531 9.521501 30 C 5.827668 8.132338 7.910468 12.688691 9.048796 31 C 4.498514 6.779368 6.559881 11.431731 7.715895 32 H 7.053434 8.487886 7.718806 10.087118 8.021647 33 H 5.477090 7.190417 7.022119 11.446160 8.014732 34 H 2.480547 4.225110 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720410 2.721640 4.571085 2.155369 38 H 6.851588 5.052080 4.635123 2.666546 3.396761 39 H 6.157456 5.875082 4.619354 2.667641 3.397032 40 H 3.755261 4.030522 2.676091 4.581443 2.143879 41 H 4.850329 7.106885 6.274641 9.812464 6.928053 42 H 7.579574 9.970448 9.581587 13.930228 10.590080 43 H 6.472314 8.680223 8.600137 13.560189 9.809271 44 H 3.046098 4.663352 4.600719 9.539942 5.745623 45 H 2.628578 3.926642 3.452487 7.857423 4.313118 46 H 2.745294 4.784965 4.142599 8.473573 5.016041 47 H 2.699472 4.527532 4.395828 9.379233 5.559908 48 H 3.427650 5.714225 5.375811 10.151166 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015822 9.055589 9.005372 7.893698 6.682504 27 C 8.709635 9.623433 9.377886 8.150421 7.057285 28 C 10.086555 11.005053 10.741860 9.496093 8.423466 29 C 10.820803 11.836193 11.701159 10.515112 9.365102 30 C 10.277843 11.387045 11.412437 10.324441 9.092515 31 C 8.921389 10.049837 10.130364 9.091876 7.832098 32 H 8.938076 9.501640 9.225505 8.337969 7.698493 33 H 8.978825 10.029887 10.219511 9.387469 8.259667 34 H 5.154781 6.032425 5.850374 4.711615 3.528612 35 H 6.801294 8.063394 8.378332 7.512414 6.140481 36 H 2.911345 4.235943 5.266798 5.286874 4.292104 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291196 9.093162 8.715185 7.431281 6.435709 42 H 11.895515 12.902288 12.741570 11.536110 10.405673 43 H 10.987068 12.146541 12.256958 11.219076 9.957278 44 H 6.704977 7.876253 8.210061 7.452361 6.204480 45 H 5.303664 6.351517 6.569741 5.802752 4.636800 46 H 6.366114 7.340958 7.213157 6.059856 4.840174 47 H 6.751266 7.895275 8.042101 7.079188 5.778745 48 H 7.782362 8.869580 8.853193 7.735884 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153511 5.153259 5.736264 6.288625 6.283298 33 H 3.376229 4.281188 4.708275 4.423113 3.540910 34 H 3.182158 3.591080 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235172 8.258833 9.530385 9.937286 9.110477 37 H 8.322755 9.153653 10.512740 11.131974 10.466595 38 H 10.034766 10.649460 12.031921 12.830853 12.333489 39 H 8.112824 8.187451 9.485115 10.598503 10.547800 40 H 5.856749 6.111289 7.459388 8.456329 8.280022 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359965 3.613398 4.718596 5.486205 5.324568 47 H 3.996695 4.612988 5.524562 5.913843 5.448510 48 H 2.664250 3.040056 3.796816 4.215800 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368468 5.232423 0.000000 35 H 2.801573 7.009694 4.402311 3.495440 0.000000 36 H 7.760873 9.333911 8.027165 5.261093 5.198825 37 H 9.092216 9.379465 9.047668 5.700472 6.826210 38 H 10.981840 10.316894 10.832687 7.061353 8.935763 39 H 9.387677 8.350580 9.762194 4.972660 8.039957 40 H 7.076351 7.173861 7.733760 2.705632 5.586097 41 H 3.358089 5.071136 4.978618 3.152771 4.414233 42 H 3.376666 6.974636 5.196619 6.903841 5.945102 43 H 2.129151 6.963904 3.774043 6.532880 4.527393 44 H 2.968443 5.152021 2.547917 3.531935 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254260 46 H 4.352829 7.437202 6.381841 2.560849 3.053911 47 H 4.501097 8.582600 6.690335 3.847681 2.510263 48 H 3.199828 7.603753 5.766095 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267800 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301465 4.942899 4.290058 0.000000 40 H 4.765328 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846327 10.142948 7.364190 5.437905 42 H 10.992447 12.210095 13.901694 11.580887 9.477883 43 H 9.605445 11.090971 13.059166 11.496350 9.191078 44 H 5.524080 6.711325 8.681645 7.993109 5.787337 45 H 4.824047 5.490413 7.199755 6.328508 4.282904 46 H 5.802485 6.807025 8.362271 6.283837 3.965539 47 H 5.430546 6.941660 8.820993 7.491659 5.123262 48 H 6.718711 8.074667 9.859145 7.989108 5.622493 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374905 6.438155 6.187995 4.650569 4.327994 47 H 4.723720 6.817599 6.074913 4.769185 4.904308 48 H 3.318259 5.105219 4.706137 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191489111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793062021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000003804 0.000001249 2 9 0.000002224 0.000003263 0.000001494 3 9 -0.000001408 -0.000001105 -0.000000647 4 8 -0.000000621 -0.000000828 -0.000000419 5 7 0.000003418 -0.000000916 0.000000412 6 7 0.000003141 -0.000002504 -0.000000142 7 7 0.000005403 -0.000002009 0.000000439 8 7 -0.000001136 0.000000806 -0.000000073 9 7 -0.000003175 -0.000005822 -0.000002562 10 6 0.000004356 -0.000003233 -0.000000198 11 6 0.000004560 -0.000000580 0.000000828 12 6 0.000002244 0.000000440 0.000000571 13 6 0.000000212 0.000000646 0.000000266 14 6 -0.000000705 0.000002328 0.000000582 15 6 -0.000002655 0.000002583 0.000000293 16 6 -0.000000535 0.000002111 0.000000647 17 6 -0.000000519 0.000002566 0.000000745 18 6 -0.000000956 0.000000984 -0.000000000 19 6 -0.000002612 -0.000004819 -0.000001951 20 6 -0.000001390 -0.000000543 -0.000000404 21 6 -0.000001024 -0.000000516 -0.000000340 22 6 -0.000001485 -0.000001880 -0.000000890 23 6 -0.000002302 -0.000003286 -0.000001542 24 6 -0.000002689 -0.000003300 -0.000001627 25 6 -0.000002273 -0.000001910 -0.000001119 26 6 0.000000383 0.000000839 0.000000381 27 6 -0.000000542 -0.000000249 -0.000000210 28 6 -0.000000539 -0.000000015 -0.000000070 29 6 0.000000433 0.000001280 0.000000475 30 6 0.000001338 0.000002411 0.000001010 31 6 0.000001220 0.000002225 0.000000965 32 1 0.000004634 -0.000004623 -0.000000535 33 1 0.000004828 0.000000801 0.000001221 34 1 -0.000000919 -0.000000838 -0.000000434 35 1 0.000000019 0.000003461 0.000001104 36 1 -0.000000225 0.000003025 0.000000912 37 1 -0.000000291 0.000000525 0.000000113 38 1 -0.000001096 -0.000001900 -0.000000801 39 1 -0.000003377 -0.000004388 -0.000002089 40 1 -0.000002610 -0.000001913 -0.000001140 41 1 -0.000001328 -0.000001255 -0.000000674 42 1 0.000000423 0.000001414 0.000000534 43 1 0.000002109 0.000003425 0.000001524 44 1 0.000002833 0.000001681 0.000001104 45 1 0.000002111 -0.000000035 0.000000421 46 1 -0.000003370 0.000001401 -0.000000237 47 1 -0.000003338 0.000003695 0.000000498 48 1 -0.000002702 0.000002753 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000032 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= 9.09D-13 DEPred=-2.22D-12 R=-4.11D-01 Trust test=-4.11D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 Eigenvalues --- 0.00174 0.00221 0.00307 0.00349 0.00656 Eigenvalues --- 0.00909 0.01172 0.01440 0.01693 0.01800 Eigenvalues --- 0.01842 0.01893 0.01943 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02243 Eigenvalues --- 0.02253 0.02261 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02326 0.02392 0.02531 Eigenvalues --- 0.02706 0.02801 0.02858 0.03891 0.04593 Eigenvalues --- 0.04986 0.05065 0.05436 0.05461 0.05594 Eigenvalues --- 0.05710 0.05949 0.06007 0.06511 0.06935 Eigenvalues --- 0.07720 0.08105 0.08377 0.09637 0.12904 Eigenvalues --- 0.14999 0.15583 0.15909 0.15942 0.16000 Eigenvalues --- 0.16002 0.16003 0.16010 0.16014 0.16028 Eigenvalues --- 0.16059 0.16109 0.16201 0.16913 0.17612 Eigenvalues --- 0.19030 0.19412 0.21665 0.22050 0.22284 Eigenvalues --- 0.22861 0.22935 0.23337 0.23907 0.24244 Eigenvalues --- 0.24611 0.24783 0.24999 0.25015 0.25109 Eigenvalues --- 0.25365 0.25689 0.25790 0.26538 0.27548 Eigenvalues --- 0.29644 0.30163 0.30903 0.31790 0.32659 Eigenvalues --- 0.33605 0.34566 0.34839 0.34977 0.35047 Eigenvalues --- 0.35109 0.35253 0.35391 0.35868 0.35952 Eigenvalues --- 0.35979 0.36010 0.36044 0.36077 0.36186 Eigenvalues --- 0.36458 0.36503 0.36712 0.37119 0.38716 Eigenvalues --- 0.39463 0.41033 0.41718 0.42925 0.43231 Eigenvalues --- 0.43587 0.44113 0.46146 0.46335 0.47136 Eigenvalues --- 0.47247 0.47444 0.47823 0.48241 0.48511 Eigenvalues --- 0.48882 0.49620 0.50624 0.52116 0.53025 Eigenvalues --- 0.53531 0.54056 0.55091 0.55924 0.60531 Eigenvalues --- 0.63964 0.67850 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.17350042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74182238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14806 -0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22898 0.00000 0.00000 -0.00001 -0.00001 1.22897 D6 -0.86698 -0.00000 0.00000 -0.00001 -0.00001 -0.86699 D7 -2.94914 0.00000 0.00000 -0.00001 -0.00001 -2.94915 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00000 0.00000 -0.00825 D11 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 0.00000 0.00000 -0.00000 -0.00000 0.08102 D14 -1.35972 0.00000 0.00000 0.00001 0.00001 -1.35971 D15 2.78517 0.00000 0.00000 0.00001 0.00001 2.78518 D16 0.73744 -0.00000 0.00000 0.00001 0.00001 0.73745 D17 1.69608 0.00000 0.00000 0.00001 0.00001 1.69609 D18 -0.44222 0.00000 0.00000 0.00001 0.00001 -0.44221 D19 -2.48995 -0.00000 0.00000 0.00001 0.00001 -2.48994 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D26 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D27 -3.13911 0.00000 0.00000 0.00001 0.00001 -3.13910 D28 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D29 -3.13941 0.00000 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0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.12248 0.00000 0.00000 -0.00000 -0.00000 -3.12248 D88 0.01157 -0.00000 0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.590114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100670 6.703108 2 9 0 -1.707133 11.025989 3.033206 3 9 0 2.316896 9.183275 -0.078974 4 8 0 1.179263 8.317527 4.484308 5 7 0 1.080585 11.284208 4.983508 6 7 0 2.361978 11.070277 5.345112 7 7 0 2.167769 13.017904 4.215787 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572293 4.011958 12.032600 10 6 0 2.969824 12.136990 4.863575 11 6 0 0.986157 12.441972 4.309066 12 6 0 0.046450 10.312761 5.238649 13 6 0 0.063907 9.133627 4.236208 14 6 0 -1.255968 8.316076 4.393502 15 6 0 -1.256778 7.085941 3.485353 16 6 0 -1.425140 7.892689 5.822009 17 6 0 -2.169919 7.374442 8.070351 18 6 0 -0.876124 7.028281 7.795046 19 6 0 2.818162 4.523559 11.316140 20 6 0 0.069865 6.386681 8.713199 21 6 0 -0.204469 6.282028 10.080695 22 6 0 0.690286 5.670396 10.936739 23 6 0 1.888764 5.153206 10.434670 24 6 0 2.176283 5.255958 9.071143 25 6 0 1.271780 5.867303 8.223124 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219462 9.178804 1.991246 28 6 0 1.313085 9.636221 0.689988 29 6 0 0.414737 10.538073 0.151305 30 6 0 -0.614914 11.000277 0.959070 31 6 0 -0.705584 10.541014 2.257565 32 1 0 4.028943 12.287415 4.991125 33 1 0 0.050770 12.814647 3.926072 34 1 0 1.005181 7.864183 5.326170 35 1 0 -2.084651 8.969951 4.122709 36 1 0 -2.727093 7.230711 8.979669 37 1 0 -1.118506 6.693071 10.485067 38 1 0 0.472166 5.595906 11.992043 39 1 0 3.102233 4.855750 8.684550 40 1 0 1.487728 5.941843 7.167883 41 1 0 1.940019 8.476303 2.378059 42 1 0 0.523888 10.870674 -0.869990 43 1 0 -1.342557 11.711149 0.596742 44 1 0 -0.908160 10.830486 5.204905 45 1 0 0.196299 9.918721 6.241035 46 1 0 -0.403648 6.452334 3.719967 47 1 0 -2.170100 6.510809 3.625972 48 1 0 -1.192604 7.383753 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650088 4.215774 4.781974 0.000000 5 N 5.380476 3.411998 5.618818 3.010006 0.000000 6 N 6.194165 4.680228 5.743128 3.117279 1.348515 7 N 7.487601 4.514542 5.759479 4.810695 2.185650 8 N 2.551247 5.224997 7.395853 2.800230 4.520600 9 N 9.329094 12.572115 13.229088 9.013392 10.429954 10 C 7.358604 5.143783 5.794786 4.235357 2.076258 11 C 6.300221 3.299491 5.625377 4.132680 1.343207 12 C 3.965957 2.906498 5.891332 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065548 5.789684 2.436924 3.823270 15 C 3.753528 3.991395 5.465747 2.906719 5.033209 16 C 1.731890 4.204106 7.105635 2.958521 4.299319 17 C 1.712331 6.238653 9.477072 4.996612 5.948163 18 C 2.538659 6.272748 8.765818 4.104602 5.463184 19 C 8.172585 11.461540 12.321236 7.984617 9.424849 20 C 3.975886 7.546074 9.495915 4.779377 6.238424 21 C 4.689342 8.627298 10.862477 6.113716 7.256341 22 C 6.060636 9.843568 11.676135 6.991443 8.191959 23 C 6.749772 10.109487 11.267718 6.776660 8.243635 24 C 6.283677 9.210368 9.958325 5.604133 7.365401 25 C 4.971443 7.900710 9.000709 4.471118 6.314628 26 C 5.202106 2.364524 3.614915 2.348164 2.873061 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019170 4.604805 29 C 7.737246 3.611890 2.346640 4.928514 4.934598 30 C 6.828652 2.344278 3.602020 4.779490 4.376235 31 C 5.526346 1.356436 4.054412 3.668096 3.342679 32 H 8.275975 6.190897 6.186493 4.912998 3.114369 33 H 6.216899 2.662092 5.861961 4.670034 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437976 35 H 2.842793 2.357292 6.088782 3.348067 4.014409 36 H 2.443359 7.127754 10.550514 6.053846 6.848252 37 H 4.411789 8.640076 11.384291 6.627798 7.495445 38 H 6.754908 10.700276 12.727203 8.017062 9.046907 39 H 7.106427 9.650883 9.805284 5.772672 7.688294 40 H 4.913503 7.290489 7.981939 3.597304 5.786029 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761194 4.498501 2.586097 5.967963 5.894434 43 H 7.263181 2.557091 4.498704 5.743642 5.029673 44 H 3.697323 2.322253 6.405754 3.345379 2.051825 45 H 3.621551 3.890920 6.706737 2.572184 2.056183 46 H 4.225609 4.805105 5.412149 2.562962 5.210230 47 H 3.539982 4.577396 6.403267 3.901180 5.932554 48 H 4.648197 3.725870 4.679937 3.267338 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683933 0.000000 9 N 9.798328 12.007594 7.607376 0.000000 10 C 1.318799 1.356072 6.144568 10.852375 0.000000 11 C 2.201777 1.317803 5.759589 11.722040 2.082169 12 C 2.438614 3.586648 3.289175 9.914104 3.466210 13 C 3.203344 4.417495 2.956320 9.966143 4.225888 14 C 4.645505 5.818998 2.463981 10.009663 5.716439 15 C 5.694650 6.888341 3.133752 10.287115 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451683 8.094557 2.300774 7.744593 7.705987 18 C 5.729329 7.612618 1.376286 6.844230 7.034468 19 C 8.872474 11.090172 6.465632 1.159209 9.981129 20 C 6.207566 8.282574 2.455603 5.378172 7.503028 21 C 7.206922 9.241032 3.728767 4.819448 8.460204 22 C 7.951074 10.066778 4.867132 3.501042 9.159501 23 C 7.819160 10.030245 5.070982 2.586522 8.998835 24 C 6.908264 9.155455 4.228859 3.502372 8.104440 25 C 6.045033 8.245764 2.849542 4.821491 7.312927 26 C 3.636321 4.166634 4.412747 11.318211 4.269678 27 C 4.016395 4.537241 5.171994 11.535203 4.479387 28 C 4.982657 4.959589 6.514444 12.860452 5.139791 29 C 5.572309 5.073727 7.181166 13.918532 5.593791 30 C 5.301335 4.735013 6.659631 13.747450 5.421035 31 C 4.384404 4.269166 5.337221 12.509201 4.779859 32 H 2.094159 2.144465 6.873703 10.875389 1.077325 33 H 3.224622 2.146377 6.090474 12.474144 3.139906 34 H 3.481422 5.398648 1.973874 8.148982 4.725537 35 H 5.067362 5.871768 3.315076 10.915544 6.010552 36 H 7.338318 8.952421 3.340273 7.704740 8.571386 37 H 7.595581 9.492470 4.074240 5.620215 8.829036 38 H 8.815998 10.882613 5.825166 3.481569 9.991954 39 H 7.093672 9.352210 4.862515 3.484592 8.223980 40 H 5.512499 7.697270 2.492321 5.633413 6.773942 41 H 3.963604 4.904616 4.925250 10.761267 4.543008 42 H 6.484281 5.760040 8.249716 14.926875 6.360811 43 H 6.056510 5.208406 7.413726 14.635989 6.081434 44 H 3.281914 3.901857 3.765087 10.638806 4.106363 45 H 2.611307 4.194431 2.693087 8.934731 3.809272 46 H 5.622738 7.068574 2.925837 9.532230 6.708462 47 H 6.654616 7.842657 3.442587 10.482878 7.720388 48 H 5.887547 6.796173 4.133670 11.228745 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891821 2.504386 1.499503 2.477732 17 C 7.056057 4.643764 4.773402 3.903998 4.683937 18 C 6.702850 4.263111 4.240456 3.656938 4.326855 19 C 10.731104 8.839295 8.886174 8.882828 9.191962 20 C 7.543377 5.242819 5.252542 4.913266 5.438688 21 C 8.524917 6.305171 6.508585 6.130838 6.726974 22 C 9.479865 7.377961 7.568583 7.321303 7.830580 23 C 9.563673 7.550746 7.589124 7.509248 7.869112 24 C 8.702447 6.692941 6.547905 6.559345 6.807041 25 C 7.656872 5.492778 5.293707 5.201154 5.506828 26 C 3.283856 2.527461 1.516873 2.516005 3.004834 27 C 4.009362 3.634205 2.525313 3.555684 3.569902 28 C 4.590952 4.769947 3.793247 4.696683 4.574078 29 C 4.608506 5.105632 4.333819 5.071959 5.082033 30 C 3.983012 4.384618 3.832076 4.405815 4.702778 31 C 3.268682 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694085 4.707780 5.892537 34 H 4.689457 2.631037 1.919767 2.487342 3.018399 35 H 4.638914 2.755005 2.157770 1.089770 2.154320 36 H 7.922120 5.584514 5.823331 4.937120 5.689490 37 H 8.696118 6.479520 6.811950 6.305570 7.012095 38 H 10.303443 8.248532 8.534350 8.253702 8.807567 39 H 9.009629 7.140799 6.878911 7.027153 7.141876 40 H 7.118714 4.990406 4.561740 4.567498 4.733107 41 H 4.512779 3.891165 2.721138 3.781801 3.657693 42 H 5.431876 6.152616 5.413148 6.115407 6.038542 43 H 4.442788 5.043029 4.676267 5.094056 5.453804 44 H 2.643454 1.086488 2.182342 2.664883 4.135217 45 H 3.274625 1.087427 2.157135 2.844456 4.210684 46 H 6.176921 4.172755 2.770279 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804643 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534548 10.544230 7.369001 28 C 6.072514 8.468573 7.878822 11.887795 8.745114 29 C 6.522277 8.910685 8.509509 12.907532 9.521504 30 C 5.827670 8.132344 7.910470 12.688687 9.048796 31 C 4.498516 6.779376 6.559884 11.431725 7.715894 32 H 7.053438 8.487922 7.718817 10.087084 8.021646 33 H 5.477094 7.190434 7.022117 11.446122 8.014718 34 H 2.480550 4.225119 3.214558 7.094111 3.811796 35 H 2.117326 4.258732 4.326278 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812472 6.928059 42 H 7.579575 9.970453 9.581590 13.930230 10.590082 43 H 6.472316 8.680230 8.600139 13.560182 9.809270 44 H 3.046101 4.663374 4.600719 9.539916 5.745612 45 H 2.628583 3.926671 3.452490 7.857394 4.313107 46 H 2.745296 4.784960 4.142610 8.473610 5.016063 47 H 2.699470 4.527512 4.395830 9.379264 5.559921 48 H 3.427649 5.714215 5.375816 10.151196 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893680 6.682484 27 C 8.709654 9.623451 9.377890 8.150409 7.057271 28 C 10.086574 11.005070 10.741865 9.496083 8.423454 29 C 10.820820 11.836208 11.701161 10.515099 9.365088 30 C 10.277859 11.387056 11.412433 10.324423 9.092497 31 C 8.921404 10.049848 10.130359 9.091855 7.832077 32 H 8.938130 9.501679 9.225480 8.337883 7.698415 33 H 8.978845 10.029894 10.219480 9.387404 8.259607 34 H 5.154801 6.032441 5.850375 4.711597 3.528589 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911339 4.235940 5.266801 5.286881 4.292112 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291217 9.093182 8.715193 7.431274 6.435698 42 H 11.895532 12.902304 12.741573 11.536099 10.405661 43 H 10.987082 12.146551 12.256953 11.219056 9.957258 44 H 6.704997 7.876260 8.210039 7.452312 6.204431 45 H 5.303692 6.351530 6.569715 5.802690 4.636736 46 H 6.366125 7.340976 7.213191 6.059905 4.840221 47 H 6.751259 7.895278 8.042128 7.079236 5.778792 48 H 7.782368 8.869593 8.853219 7.735921 6.466328 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153499 5.153243 5.736244 6.288604 6.283279 33 H 3.376246 4.281209 4.708298 4.423136 3.540929 34 H 3.182158 3.591081 4.972837 5.854703 5.615279 35 H 2.708245 3.937502 4.875664 4.947524 4.036206 36 H 7.235180 8.258839 9.530390 9.937291 9.110484 37 H 8.322788 9.153686 10.512771 11.132005 10.466625 38 H 10.034789 10.649486 12.031947 12.830877 12.333509 39 H 8.112792 8.187426 9.485093 10.598477 10.547769 40 H 5.856710 6.111256 7.459360 8.456300 8.279989 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259335 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359961 3.613392 4.718589 5.486198 5.324563 47 H 3.996695 4.612988 5.524562 5.913844 5.448512 48 H 2.664250 3.040058 3.796817 4.215799 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739165 0.000000 33 H 2.919828 4.151888 0.000000 34 H 4.416840 5.368461 5.232425 0.000000 35 H 2.801576 7.009689 4.402315 3.495441 0.000000 36 H 7.760882 9.333957 8.027185 5.261103 5.198822 37 H 9.092248 9.379569 9.047725 5.700506 6.826217 38 H 10.981860 10.316967 10.832714 7.061377 8.935766 39 H 9.387643 8.350439 9.762100 4.972627 8.039952 40 H 7.076314 7.173725 7.733669 2.705577 5.586092 41 H 3.358089 5.071124 4.978639 3.152773 4.414234 42 H 3.376667 6.974613 5.196641 6.903842 5.945104 43 H 2.129151 6.963885 3.774057 6.532880 4.527396 44 H 2.968442 5.152022 2.547912 3.531930 2.452931 45 H 4.131425 4.675697 3.710339 2.390061 3.254259 46 H 4.352826 7.437195 6.381850 2.560861 3.053911 47 H 4.501099 8.582595 6.690343 3.847688 2.510264 48 H 3.199827 7.603746 5.766107 3.659110 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180140 8.846360 10.142976 7.364169 5.437874 42 H 10.992451 12.210125 13.901717 11.580864 9.477857 43 H 9.605453 11.091001 13.059185 11.496317 9.191045 44 H 5.524105 6.711376 8.681668 7.993038 5.787261 45 H 4.824079 5.490478 7.199787 6.328420 4.282803 46 H 5.802476 6.807023 8.362282 6.283898 3.965606 47 H 5.430522 6.941632 8.820984 7.491724 5.123335 48 H 6.718698 8.074663 9.859153 7.989155 5.622539 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241533 4.711628 0.000000 45 H 4.477021 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438149 6.187990 4.650569 4.327997 47 H 4.723719 6.817600 6.074915 4.769185 4.904310 48 H 3.318263 5.105218 4.706134 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190351188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791924163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000003 -0.000017 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3139 2650. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000031 0.000003987 0.000001255 2 9 0.000002208 0.000003248 0.000001491 3 9 -0.000001488 -0.000001078 -0.000000595 4 8 -0.000000606 -0.000000852 -0.000000326 5 7 0.000003139 -0.000000833 0.000000703 6 7 0.000003335 -0.000002706 -0.000000394 7 7 0.000005114 -0.000002041 0.000000509 8 7 -0.000001067 0.000000766 0.000000102 9 7 -0.000003059 -0.000005926 -0.000002485 10 6 0.000004387 -0.000003091 -0.000000012 11 6 0.000004674 -0.000000700 0.000000385 12 6 0.000002234 0.000000539 0.000000646 13 6 0.000000278 0.000000705 0.000000383 14 6 -0.000000626 0.000002378 0.000000573 15 6 -0.000002693 0.000002535 0.000000248 16 6 -0.000000837 0.000002101 0.000000567 17 6 -0.000000356 0.000002457 0.000000723 18 6 -0.000000941 0.000000974 0.000000082 19 6 -0.000002857 -0.000004633 -0.000002120 20 6 -0.000001478 -0.000000484 -0.000000446 21 6 -0.000000962 -0.000000505 -0.000000327 22 6 -0.000001480 -0.000001854 -0.000000878 23 6 -0.000002242 -0.000003327 -0.000001482 24 6 -0.000002790 -0.000003276 -0.000001713 25 6 -0.000002187 -0.000002013 -0.000001080 26 6 0.000000349 0.000000879 0.000000336 27 6 -0.000000568 -0.000000275 -0.000000152 28 6 -0.000000469 0.000000018 -0.000000309 29 6 0.000000436 0.000001269 0.000000549 30 6 0.000001326 0.000002398 0.000001095 31 6 0.000001256 0.000002185 0.000000816 32 1 0.000004664 -0.000004641 -0.000000510 33 1 0.000004947 0.000000821 0.000001269 34 1 -0.000000920 -0.000000803 -0.000000508 35 1 0.000000015 0.000003439 0.000001089 36 1 -0.000000215 0.000002955 0.000000928 37 1 -0.000000287 0.000000578 0.000000118 38 1 -0.000001092 -0.000001877 -0.000000818 39 1 -0.000003378 -0.000004412 -0.000002094 40 1 -0.000002623 -0.000001940 -0.000001135 41 1 -0.000001338 -0.000001243 -0.000000634 42 1 0.000000441 0.000001403 0.000000534 43 1 0.000002101 0.000003424 0.000001526 44 1 0.000002898 0.000001632 0.000001144 45 1 0.000002119 -0.000000051 0.000000393 46 1 -0.000003358 0.000001409 -0.000000241 47 1 -0.000003306 0.000003735 0.000000506 48 1 -0.000002667 0.000002725 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005926 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000042 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= -1.59D-11 DEPred=-1.59D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00201 0.00227 0.00285 0.00359 0.00661 Eigenvalues --- 0.00921 0.01175 0.01440 0.01692 0.01799 Eigenvalues --- 0.01833 0.01887 0.01943 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02391 0.02522 Eigenvalues --- 0.02686 0.02799 0.02870 0.03894 0.04596 Eigenvalues --- 0.04963 0.05051 0.05433 0.05458 0.05592 Eigenvalues --- 0.05709 0.05979 0.06002 0.06517 0.06889 Eigenvalues --- 0.07708 0.08033 0.08365 0.09635 0.12921 Eigenvalues --- 0.14921 0.15574 0.15910 0.15942 0.16000 Eigenvalues --- 0.16003 0.16003 0.16010 0.16015 0.16029 Eigenvalues --- 0.16064 0.16111 0.16212 0.16936 0.17634 Eigenvalues --- 0.19020 0.19419 0.21777 0.22052 0.22296 Eigenvalues --- 0.22878 0.22938 0.23302 0.23911 0.24245 Eigenvalues --- 0.24624 0.24806 0.25001 0.25003 0.25089 Eigenvalues --- 0.25327 0.25690 0.25837 0.26463 0.27613 Eigenvalues --- 0.29647 0.30152 0.30920 0.31727 0.32648 Eigenvalues --- 0.33610 0.34579 0.34933 0.34982 0.35050 Eigenvalues --- 0.35150 0.35285 0.35380 0.35868 0.35952 Eigenvalues --- 0.35976 0.36008 0.36043 0.36078 0.36185 Eigenvalues --- 0.36461 0.36504 0.36696 0.37184 0.38942 Eigenvalues --- 0.39466 0.41037 0.41733 0.42915 0.43232 Eigenvalues --- 0.43589 0.44081 0.46147 0.46322 0.47136 Eigenvalues --- 0.47258 0.47475 0.47834 0.48268 0.48474 Eigenvalues --- 0.48879 0.49683 0.50775 0.52339 0.53010 Eigenvalues --- 0.53516 0.54066 0.55062 0.55928 0.60596 Eigenvalues --- 0.63908 0.68336 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.53791133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00985373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -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 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.817006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901557 8.100703 6.703119 2 9 0 -1.707146 11.025972 3.033189 3 9 0 2.316919 9.183285 -0.078960 4 8 0 1.179271 8.317547 4.484322 5 7 0 1.080562 11.284226 4.983511 6 7 0 2.361952 11.070312 5.345139 7 7 0 2.167742 13.017922 4.215786 8 7 0 -0.478475 7.325594 6.511439 9 7 0 3.572279 4.011906 12.032579 10 6 0 2.969795 12.137026 4.863600 11 6 0 0.986135 12.441978 4.309050 12 6 0 0.046432 10.312772 5.238648 13 6 0 0.063907 9.133635 4.236211 14 6 0 -1.255961 8.316071 4.393501 15 6 0 -1.256752 7.085930 3.485359 16 6 0 -1.425135 7.892692 5.822010 17 6 0 -2.169904 7.374473 8.070362 18 6 0 -0.876117 7.028290 7.795048 19 6 0 2.818152 4.523519 11.316123 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204435 6.282081 10.080704 22 6 0 0.690315 5.670436 10.936743 23 6 0 1.888758 5.153179 10.434659 24 6 0 2.176247 5.255878 9.071121 25 6 0 1.271749 5.867236 8.223106 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219475 9.178813 1.991255 28 6 0 1.313100 9.636225 0.689995 29 6 0 0.414744 10.538065 0.151302 30 6 0 -0.614916 11.000261 0.959060 31 6 0 -0.705588 10.541003 2.257557 32 1 0 4.028910 12.287463 4.991167 33 1 0 0.050750 12.814640 3.926035 34 1 0 1.005185 7.864197 5.326179 35 1 0 -2.084649 8.969936 4.122698 36 1 0 -2.727073 7.230752 8.979684 37 1 0 -1.118443 6.693177 10.485086 38 1 0 0.472220 5.595987 11.992055 39 1 0 3.102171 4.855619 8.684517 40 1 0 1.487672 5.941736 7.167858 41 1 0 1.940036 8.476322 2.378075 42 1 0 0.523898 10.870662 -0.869993 43 1 0 -1.342565 11.711124 0.596724 44 1 0 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6.238645 9.477069 4.996604 5.948138 18 C 2.538659 6.272748 8.765813 4.104597 5.463179 19 C 8.172583 11.461553 12.321224 7.984616 9.424880 20 C 3.975885 7.546079 9.495908 4.779374 6.238432 21 C 4.689343 8.627288 10.862457 6.113694 7.256311 22 C 6.060637 9.843564 11.676115 6.991425 8.191942 23 C 6.749771 10.109499 11.267708 6.776659 8.243660 24 C 6.283674 9.210394 9.958328 5.604151 7.365464 25 C 4.971440 7.900734 9.000715 4.471139 6.314690 26 C 5.202098 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928515 4.934603 30 C 6.828644 2.344278 3.602020 4.779490 4.376241 31 C 5.526335 1.356437 4.054412 3.668097 3.342685 32 H 8.275935 6.190911 6.186519 4.913000 3.114369 33 H 6.216873 2.662087 5.861932 4.670020 2.126249 34 H 4.149039 4.755141 5.716308 0.971883 3.437980 35 H 2.842794 2.357290 6.088781 3.348068 4.014411 36 H 2.443360 7.127745 10.550511 6.053836 6.848222 37 H 4.411790 8.640048 11.384261 6.627762 7.495377 38 H 6.754910 10.700263 12.727176 8.017036 9.046868 39 H 7.106424 9.650922 9.805296 5.772706 7.688390 40 H 4.913497 7.290528 7.981958 3.597354 5.786131 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894440 43 H 7.263171 2.557091 4.498704 5.743643 5.029680 44 H 3.697290 2.322255 6.405754 3.345378 2.051825 45 H 3.621512 3.890921 6.706739 2.572183 2.056182 46 H 4.225626 4.805107 5.412154 2.562963 5.210230 47 H 3.540017 4.577394 6.403266 3.901181 5.932553 48 H 4.648218 3.725873 4.679934 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683943 0.000000 9 N 9.798359 12.007635 7.607373 0.000000 10 C 1.318799 1.356072 6.144576 10.852411 0.000000 11 C 2.201777 1.317803 5.759600 11.722080 2.082169 12 C 2.438614 3.586647 3.289188 9.914132 3.466210 13 C 3.203350 4.417491 2.956324 9.966149 4.225891 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694655 6.888339 3.133738 10.287086 6.728805 16 C 4.966559 6.461943 1.301183 8.865992 6.184523 17 C 6.451650 8.094532 2.300774 7.744591 7.705955 18 C 5.729318 7.612614 1.376286 6.844228 7.034459 19 C 8.872501 11.090208 6.465630 1.159209 9.981159 20 C 6.207567 8.282582 2.455602 5.378171 7.503030 21 C 7.206877 9.240998 3.728763 4.819448 8.460159 22 C 7.951042 10.066758 4.867129 3.501042 9.159470 23 C 7.819181 10.030274 5.070980 2.586522 8.998858 24 C 6.908334 9.155527 4.228859 3.502371 8.104514 25 C 6.045100 8.245831 2.849544 4.821490 7.312995 26 C 3.636334 4.166632 4.412749 11.318214 4.269688 27 C 4.016412 4.537236 5.171993 11.535198 4.479398 28 C 4.982676 4.959586 6.514443 12.860446 5.139808 29 C 5.572328 5.073728 7.181166 13.918531 5.593810 30 C 5.301352 4.735019 6.659632 13.747455 5.421053 31 C 4.384419 4.269170 5.337223 12.509209 4.779873 32 H 2.094159 2.144465 6.873710 10.875424 1.077325 33 H 3.224622 2.146377 6.090486 12.474187 3.139906 34 H 3.481430 5.398648 1.973874 8.148982 4.725541 35 H 5.067366 5.871770 3.315077 10.915544 6.010557 36 H 7.338278 8.952390 3.340273 7.704737 8.571346 37 H 7.595493 9.492393 4.074234 5.620216 8.828945 38 H 8.815940 10.882567 5.825162 3.481569 9.991893 39 H 7.093785 9.352321 4.862517 3.484591 8.224100 40 H 5.512619 7.697378 2.492325 5.633413 6.774061 41 H 3.963618 4.904607 4.925248 10.761257 4.543016 42 H 6.484301 5.760043 8.249715 14.926872 6.360831 43 H 6.056527 5.208415 7.413728 14.635997 6.081453 44 H 3.281913 3.901859 3.765102 10.638837 4.106363 45 H 2.611302 4.194431 2.693102 8.934764 3.809269 46 H 5.622744 7.068571 2.925817 9.532191 6.708466 47 H 6.654620 7.842654 3.442572 10.482844 7.720391 48 H 5.887554 6.796170 4.133657 11.228713 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643743 4.773393 3.903999 4.683946 18 C 6.702849 4.263110 4.240453 3.656937 4.326850 19 C 10.731140 8.839320 8.886180 8.882823 9.191935 20 C 7.543388 5.242828 5.252543 4.913263 5.438674 21 C 8.524892 6.305150 6.508569 6.130832 6.726970 22 C 9.479853 7.377951 7.568571 7.321298 7.830570 23 C 9.563702 7.550767 7.589128 7.509243 7.869087 24 C 8.702513 6.692992 6.547926 6.559342 6.807005 25 C 7.656934 5.492830 5.293730 5.201153 5.506794 26 C 3.283846 2.527462 1.516873 2.516005 3.004835 27 C 4.009348 3.634206 2.525313 3.555684 3.569902 28 C 4.590939 4.769948 3.793248 4.696683 4.574079 29 C 4.608496 5.105634 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637697 7.567141 33 H 1.077275 2.825299 3.694074 4.707774 5.892527 34 H 4.689456 2.631043 1.919768 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584491 5.823322 4.937121 5.689502 37 H 8.696055 6.479468 6.811918 6.305561 7.012101 38 H 10.303410 8.248506 8.534330 8.253695 8.807562 39 H 9.009727 7.140873 6.878946 7.027152 7.141831 40 H 7.118811 4.990489 4.561785 4.567499 4.733059 41 H 4.512763 3.891164 2.721137 3.781801 3.657693 42 H 5.431867 6.152618 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713878 3.016267 2.496439 3.708750 1.398663 22 C 5.964398 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520821 4.937509 3.753229 2.447126 2.417365 25 C 4.140159 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829364 7.190207 6.534544 10.544226 7.368997 28 C 6.072513 8.468568 7.878818 11.887790 8.745110 29 C 6.522276 8.910680 8.509506 12.907531 9.521501 30 C 5.827668 8.132339 7.910469 12.688691 9.048796 31 C 4.498514 6.779369 6.559882 11.431732 7.715895 32 H 7.053433 8.487886 7.718804 10.087112 8.021644 33 H 5.477091 7.190422 7.022122 11.446161 8.014734 34 H 2.480547 4.225110 3.214552 7.094111 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824642 2.720409 2.721640 4.571085 2.155369 38 H 6.851588 5.052079 4.635123 2.666546 3.396761 39 H 6.157456 5.875082 4.619354 2.667641 3.397032 40 H 3.755261 4.030523 2.676091 4.581443 2.143879 41 H 4.850329 7.106884 6.274640 9.812463 6.928052 42 H 7.579574 9.970449 9.581587 13.930228 10.590079 43 H 6.472314 8.680224 8.600138 13.560189 9.809272 44 H 3.046100 4.663356 4.600721 9.539944 5.745625 45 H 2.628578 3.926644 3.452488 7.857424 4.313119 46 H 2.745294 4.784964 4.142598 8.473573 5.016041 47 H 2.699472 4.527530 4.395828 9.379233 5.559908 48 H 3.427650 5.714224 5.375810 10.151166 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055590 9.005372 7.893697 6.682502 27 C 8.709636 9.623434 9.377885 8.150419 7.057283 28 C 10.086556 11.005053 10.741860 9.496091 8.423464 29 C 10.820804 11.836194 11.701159 10.515111 9.365101 30 C 10.277845 11.387046 11.412437 10.324440 9.092514 31 C 8.921391 10.049839 10.130364 9.091875 7.832097 32 H 8.938076 9.501639 9.225500 8.337960 7.698485 33 H 8.978830 10.029891 10.219512 9.387467 8.259665 34 H 5.154781 6.032425 5.850374 4.711614 3.528611 35 H 6.801294 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266797 5.286874 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291196 9.093162 8.715184 7.431280 6.435707 42 H 11.895516 12.902289 12.741570 11.536109 10.405672 43 H 10.987070 12.146543 12.256959 11.219075 9.957277 44 H 6.704982 7.876256 8.210063 7.452361 6.204479 45 H 5.303668 6.351520 6.569741 5.802751 4.636798 46 H 6.366113 7.340957 7.213157 6.059857 4.840175 47 H 6.751265 7.895274 8.042101 7.079189 5.778747 48 H 7.782361 8.869580 8.853193 7.735885 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153513 5.153262 5.736268 6.288631 6.283303 33 H 3.376226 4.281183 4.708270 4.423109 3.540907 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036203 36 H 7.235173 8.258833 9.530385 9.937286 9.110478 37 H 8.322757 9.153655 10.512741 11.131976 10.466598 38 H 10.034768 10.649461 12.031922 12.830855 12.333491 39 H 8.112822 8.187448 9.485112 10.598500 10.547798 40 H 5.856746 6.111285 7.459385 8.456327 8.280019 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613397 4.718595 5.486203 5.324567 47 H 3.996694 4.612987 5.524560 5.913842 5.448509 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739183 0.000000 33 H 2.919810 4.151888 0.000000 34 H 4.416841 5.368467 5.232422 0.000000 35 H 2.801574 7.009695 4.402312 3.495440 0.000000 36 H 7.760874 9.333911 8.027171 5.261093 5.198825 37 H 9.092219 9.379468 9.047677 5.700473 6.826211 38 H 10.981843 10.316895 10.832694 7.061354 8.935764 39 H 9.387675 8.350568 9.762189 4.972658 8.039957 40 H 7.076349 7.173850 7.733755 2.705629 5.586096 41 H 3.358089 5.071138 4.978613 3.152771 4.414233 42 H 3.376666 6.974642 5.196615 6.903841 5.945103 43 H 2.129151 6.963909 3.774041 6.532880 4.527393 44 H 2.968443 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675692 3.710345 2.390068 3.254259 46 H 4.352829 7.437202 6.381839 2.560849 3.053911 47 H 4.501097 8.582600 6.690334 3.847680 2.510263 48 H 3.199827 7.603754 5.766093 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301466 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846328 10.142949 7.364187 5.437901 42 H 10.992448 12.210097 13.901695 11.580885 9.477880 43 H 9.605447 11.090974 13.059169 11.496348 9.191075 44 H 5.524084 6.711331 8.681650 7.993107 5.787334 45 H 4.824049 5.490418 7.199759 6.328505 4.282900 46 H 5.802483 6.807023 8.362270 6.283839 3.965541 47 H 5.430545 6.941657 8.820991 7.491661 5.123265 48 H 6.718710 8.074666 9.859145 7.989109 5.622494 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438154 6.187994 4.650570 4.327994 47 H 4.723720 6.817598 6.074912 4.769186 4.904308 48 H 3.318258 5.105217 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190864278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792437200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000000 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2585 491. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1269 224. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000011 0.000003760 0.000001220 2 9 0.000002233 0.000003259 0.000001481 3 9 -0.000001401 -0.000001106 -0.000000654 4 8 -0.000000657 -0.000000814 -0.000000430 5 7 0.000003439 -0.000000894 0.000000339 6 7 0.000003143 -0.000002495 -0.000000075 7 7 0.000005357 -0.000002025 0.000000474 8 7 -0.000001124 0.000000799 -0.000000077 9 7 -0.000003152 -0.000005833 -0.000002539 10 6 0.000004392 -0.000003259 -0.000000266 11 6 0.000004546 -0.000000516 0.000000871 12 6 0.000002247 0.000000415 0.000000551 13 6 0.000000234 0.000000600 0.000000216 14 6 -0.000000716 0.000002341 0.000000609 15 6 -0.000002666 0.000002590 0.000000299 16 6 -0.000000598 0.000002174 0.000000553 17 6 -0.000000516 0.000002583 0.000000732 18 6 -0.000000964 0.000000940 0.000000119 19 6 -0.000002665 -0.000004786 -0.000001996 20 6 -0.000001379 -0.000000542 -0.000000412 21 6 -0.000001025 -0.000000523 -0.000000382 22 6 -0.000001446 -0.000001898 -0.000000909 23 6 -0.000002278 -0.000003306 -0.000001527 24 6 -0.000002685 -0.000003309 -0.000001566 25 6 -0.000002316 -0.000001873 -0.000001103 26 6 0.000000358 0.000000870 0.000000354 27 6 -0.000000577 -0.000000232 -0.000000188 28 6 -0.000000515 -0.000000040 -0.000000036 29 6 0.000000415 0.000001294 0.000000458 30 6 0.000001327 0.000002407 0.000001033 31 6 0.000001254 0.000002205 0.000001005 32 1 0.000004627 -0.000004622 -0.000000535 33 1 0.000004845 0.000000776 0.000001229 34 1 -0.000000903 -0.000000841 -0.000000424 35 1 0.000000034 0.000003458 0.000001111 36 1 -0.000000216 0.000003036 0.000000902 37 1 -0.000000292 0.000000522 0.000000113 38 1 -0.000001093 -0.000001900 -0.000000806 39 1 -0.000003384 -0.000004385 -0.000002088 40 1 -0.000002611 -0.000001912 -0.000001157 41 1 -0.000001322 -0.000001259 -0.000000678 42 1 0.000000425 0.000001416 0.000000527 43 1 0.000002111 0.000003426 0.000001521 44 1 0.000002818 0.000001691 0.000001093 45 1 0.000002113 -0.000000033 0.000000446 46 1 -0.000003362 0.000001393 -0.000000237 47 1 -0.000003339 0.000003687 0.000000495 48 1 -0.000002706 0.000002756 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005833 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000033 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= 1.59D-11 DEPred=-1.82D-11 R=-8.76D-01 Trust test=-8.76D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 Eigenvalues --- 0.00151 0.00221 0.00315 0.00357 0.00660 Eigenvalues --- 0.00921 0.01175 0.01443 0.01691 0.01799 Eigenvalues --- 0.01845 0.01896 0.01943 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02245 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02326 0.02393 0.02533 Eigenvalues --- 0.02709 0.02797 0.02861 0.03892 0.04596 Eigenvalues --- 0.04988 0.05069 0.05429 0.05475 0.05594 Eigenvalues --- 0.05708 0.05962 0.06053 0.06508 0.06938 Eigenvalues --- 0.07723 0.08084 0.08367 0.09646 0.12932 Eigenvalues --- 0.15051 0.15586 0.15913 0.15942 0.16000 Eigenvalues --- 0.16003 0.16003 0.16010 0.16015 0.16030 Eigenvalues --- 0.16063 0.16113 0.16204 0.16931 0.17621 Eigenvalues --- 0.19006 0.19420 0.21855 0.22054 0.22281 Eigenvalues --- 0.22867 0.22962 0.23366 0.23907 0.24252 Eigenvalues --- 0.24619 0.24816 0.25003 0.25021 0.25118 Eigenvalues --- 0.25371 0.25693 0.25806 0.26586 0.27647 Eigenvalues --- 0.29644 0.30202 0.30919 0.31776 0.32673 Eigenvalues --- 0.33601 0.34606 0.34946 0.34982 0.35051 Eigenvalues --- 0.35158 0.35304 0.35382 0.35869 0.35952 Eigenvalues --- 0.35983 0.36011 0.36045 0.36082 0.36197 Eigenvalues --- 0.36456 0.36504 0.36692 0.37190 0.38885 Eigenvalues --- 0.39467 0.41083 0.41783 0.42936 0.43298 Eigenvalues --- 0.43582 0.44100 0.46151 0.46305 0.47158 Eigenvalues --- 0.47269 0.47471 0.47844 0.48282 0.48594 Eigenvalues --- 0.48897 0.49664 0.50769 0.52254 0.53069 Eigenvalues --- 0.53532 0.54066 0.55110 0.55942 0.60611 Eigenvalues --- 0.63974 0.68464 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.15962606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48748 0.51252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 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-3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.663708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100689 6.703115 2 9 0 -1.707139 11.025980 3.033197 3 9 0 2.316907 9.183278 -0.078967 4 8 0 1.179267 8.317537 4.484316 5 7 0 1.080574 11.284218 4.983509 6 7 0 2.361965 11.070295 5.345124 7 7 0 2.167755 13.017913 4.215785 8 7 0 -0.478477 7.325598 6.511440 9 7 0 3.572286 4.011931 12.032589 10 6 0 2.969810 12.137009 4.863586 11 6 0 0.986146 12.441975 4.309057 12 6 0 0.046441 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256765 7.085936 3.485357 16 6 0 -1.425137 7.892691 5.822010 17 6 0 -2.169912 7.374458 8.070357 18 6 0 -0.876120 7.028285 7.795047 19 6 0 2.818156 4.523538 11.316131 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204453 6.282051 10.080699 22 6 0 0.690299 5.670412 10.936741 23 6 0 1.888761 5.153192 10.434664 24 6 0 2.176266 5.255920 9.071133 25 6 0 1.271765 5.867272 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313092 9.636222 0.689991 29 6 0 0.414741 10.538068 0.151303 30 6 0 -0.614915 11.000268 0.959065 31 6 0 -0.705586 10.541009 2.257561 32 1 0 4.028926 12.287440 4.991144 33 1 0 0.050760 12.814644 3.926053 34 1 0 1.005182 7.864190 5.326175 35 1 0 -2.084650 8.969944 4.122704 36 1 0 -2.727083 7.230733 8.979677 37 1 0 -1.118477 6.693119 10.485076 38 1 0 0.472191 5.595941 11.992048 39 1 0 3.102204 4.855688 8.684534 40 1 0 1.487702 5.941794 7.167871 41 1 0 1.940027 8.476311 2.378067 42 1 0 0.523893 10.870667 -0.869992 43 1 0 -1.342561 11.711136 0.596733 44 1 0 -0.908170 10.830488 5.204901 45 1 0 0.196290 9.918730 6.241035 46 1 0 -0.403633 6.452333 3.719977 47 1 0 -2.170085 6.510801 3.625974 48 1 0 -1.192586 7.383745 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380458 3.412000 5.618819 3.010004 0.000000 6 N 6.194146 4.680233 5.743138 3.117281 1.348515 7 N 7.487584 4.514545 5.759477 4.810691 2.185650 8 N 2.551247 5.225000 7.395852 2.800231 4.520607 9 N 9.329093 12.572123 13.229082 9.013391 10.429972 10 C 7.358585 5.143788 5.794794 4.235357 2.076258 11 C 6.300204 3.299491 5.625369 4.132674 1.343207 12 C 3.965941 2.906499 5.891332 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789684 2.436925 3.823270 15 C 3.753539 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238649 9.477070 4.996608 5.948151 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461547 12.321229 7.984616 9.424865 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627295 10.862467 6.113706 7.256329 22 C 6.060636 9.843567 11.676125 6.991434 8.191953 23 C 6.749771 10.109493 11.267713 6.776659 8.243648 24 C 6.283676 9.210380 9.958326 5.604141 7.365432 25 C 4.971442 7.900721 9.000711 4.471127 6.314658 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356437 4.054412 3.668097 3.342681 32 H 8.275955 6.190904 6.186506 4.912999 3.114369 33 H 6.216885 2.662089 5.861947 4.670027 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848237 37 H 4.411790 8.640064 11.384277 6.627782 7.495416 38 H 6.754909 10.700272 12.727190 8.017050 9.046891 39 H 7.106426 9.650901 9.805288 5.772687 7.688340 40 H 4.913500 7.290507 7.981946 3.597327 5.786077 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697306 2.322254 6.405754 3.345379 2.051825 45 H 3.621531 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412151 2.562962 5.210230 47 H 3.540000 4.577395 6.403266 3.901180 5.932553 48 H 4.648208 3.725872 4.679935 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683939 0.000000 9 N 9.798345 12.007616 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852395 0.000000 11 C 2.201777 1.317803 5.759595 11.722061 2.082169 12 C 2.438614 3.586647 3.289182 9.914118 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888340 3.133744 10.287100 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451668 8.094545 2.300774 7.744592 7.705972 18 C 5.729325 7.612617 1.376286 6.844229 7.034465 19 C 8.872489 11.090191 6.465631 1.159209 9.981146 20 C 6.207568 8.282580 2.455603 5.378171 7.503031 21 C 7.206903 9.241019 3.728765 4.819448 8.460186 22 C 7.951062 10.066772 4.867130 3.501042 9.159489 23 C 7.819172 10.030261 5.070981 2.586522 8.998849 24 C 6.908298 9.155491 4.228859 3.502371 8.104477 25 C 6.045066 8.245797 2.849542 4.821491 7.312960 26 C 3.636327 4.166633 4.412748 11.318212 4.269683 27 C 4.016403 4.537239 5.171994 11.535200 4.479392 28 C 4.982666 4.959587 6.514443 12.860448 5.139799 29 C 5.572318 5.073727 7.181166 13.918531 5.593800 30 C 5.301343 4.735015 6.659631 13.747452 5.421043 31 C 4.384411 4.269167 5.337222 12.509205 4.779865 32 H 2.094159 2.144465 6.873708 10.875409 1.077325 33 H 3.224622 2.146377 6.090480 12.474167 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915544 6.010554 36 H 7.338299 8.952406 3.340273 7.704739 8.571367 37 H 7.595542 9.492437 4.074238 5.620215 8.828996 38 H 8.815974 10.882595 5.825164 3.481569 9.991929 39 H 7.093726 9.352263 4.862516 3.484591 8.224038 40 H 5.512556 7.697321 2.492323 5.633413 6.773999 41 H 3.963611 4.904612 4.925249 10.761261 4.543012 42 H 6.484291 5.760041 8.249715 14.926873 6.360820 43 H 6.056518 5.208409 7.413727 14.635993 6.081442 44 H 3.281913 3.901858 3.765095 10.638822 4.106363 45 H 2.611304 4.194431 2.693095 8.934748 3.809270 46 H 5.622741 7.068572 2.925826 9.532209 6.708464 47 H 6.654618 7.842655 3.442579 10.482860 7.720389 48 H 5.887550 6.796171 4.133663 11.228727 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643754 4.773397 3.903998 4.683942 18 C 6.702850 4.263111 4.240455 3.656938 4.326852 19 C 10.731123 8.839308 8.886177 8.882825 9.191947 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524907 6.305162 6.508578 6.130835 6.726971 22 C 9.479862 7.377958 7.568578 7.321301 7.830574 23 C 9.563689 7.550757 7.589126 7.509245 7.869098 24 C 8.702479 6.692965 6.547915 6.559343 6.807022 25 C 7.656902 5.492803 5.293717 5.201153 5.506811 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555684 3.569902 28 C 4.590945 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892532 34 H 4.689457 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584502 5.823327 4.937121 5.689496 37 H 8.696091 6.479498 6.811936 6.305566 7.012097 38 H 10.303431 8.248522 8.534341 8.253699 8.807563 39 H 9.009675 7.140834 6.878927 7.027152 7.141853 40 H 7.118759 4.990444 4.561760 4.567498 4.733083 41 H 4.512770 3.891164 2.721137 3.781800 3.657693 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544227 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431728 7.715895 32 H 7.053436 8.487905 7.718812 10.087100 8.021647 33 H 5.477092 7.190428 7.022120 11.446143 8.014727 34 H 2.480548 4.225115 3.214555 7.094110 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571084 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663364 4.600720 9.539930 5.745619 45 H 2.628581 3.926658 3.452490 7.857409 4.313114 46 H 2.745295 4.784962 4.142603 8.473590 5.016051 47 H 2.699471 4.527521 4.395829 9.379248 5.559914 48 H 3.427649 5.714220 5.375813 10.151180 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893687 6.682492 27 C 8.709646 9.623443 9.377887 8.150413 7.057276 28 C 10.086565 11.005062 10.741862 9.496086 8.423458 29 C 10.820813 11.836201 11.701160 10.515104 9.365094 30 C 10.277853 11.387052 11.412435 10.324431 9.092505 31 C 8.921398 10.049844 10.130362 9.091864 7.832086 32 H 8.938107 9.501663 9.225493 8.337921 7.698450 33 H 8.978840 10.029895 10.219497 9.387435 8.259635 34 H 5.154792 6.032434 5.850375 4.711604 3.528599 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291207 9.093172 8.715188 7.431275 6.435701 42 H 11.895525 12.902297 12.741571 11.536103 10.405665 43 H 10.987077 12.146548 12.256956 11.219064 9.957267 44 H 6.704991 7.876260 8.210051 7.452335 6.204454 45 H 5.303682 6.351527 6.569729 5.802719 4.636766 46 H 6.366117 7.340965 7.213173 6.059880 4.840197 47 H 6.751260 7.895275 8.042114 7.079212 5.778769 48 H 7.782363 8.869585 8.853205 7.735902 6.466311 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153253 5.736256 6.288617 6.283290 33 H 3.376236 4.281197 4.708284 4.423122 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110481 37 H 8.322774 9.153672 10.512758 11.131992 10.466614 38 H 10.034780 10.649474 12.031935 12.830867 12.333502 39 H 8.112805 8.187435 9.485101 10.598487 10.547782 40 H 5.856726 6.111269 7.459371 8.456312 8.280002 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524561 5.913843 5.448511 48 H 2.664250 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416841 5.368465 5.232424 0.000000 35 H 2.801575 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333935 8.027178 5.261098 5.198824 37 H 9.092236 9.379524 9.047705 5.700491 6.826215 38 H 10.981853 10.316937 10.832708 7.061366 8.935766 39 H 9.387658 8.350501 9.762143 4.972641 8.039954 40 H 7.076329 7.173785 7.733709 2.705601 5.586093 41 H 3.358089 5.071131 4.978626 3.152771 4.414233 42 H 3.376667 6.974626 5.196628 6.903841 5.945103 43 H 2.129151 6.963896 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710342 2.390065 3.254260 46 H 4.352827 7.437199 6.381844 2.560854 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603750 5.766100 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267789 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846345 10.142963 7.364176 5.437885 42 H 10.992450 12.210113 13.901707 11.580873 9.477867 43 H 9.605450 11.090989 13.059178 11.496331 9.191058 44 H 5.524094 6.711356 8.681661 7.993070 5.787295 45 H 4.824064 5.490452 7.199776 6.328460 4.282848 46 H 5.802479 6.807021 8.362274 6.283868 3.965573 47 H 5.430533 6.941643 8.820985 7.491693 5.123301 48 H 6.718704 8.074663 9.859148 7.989131 5.622516 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187992 4.650569 4.327995 47 H 4.723719 6.817599 6.074914 4.769186 4.904309 48 H 3.318260 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190703732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792276670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000004 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2410 2175. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000003846 0.000001211 2 9 0.000002235 0.000003242 0.000001476 3 9 -0.000001400 -0.000001105 -0.000000649 4 8 -0.000000655 -0.000000836 -0.000000391 5 7 0.000003268 -0.000000786 0.000000402 6 7 0.000003237 -0.000002612 -0.000000138 7 7 0.000005202 -0.000002048 0.000000410 8 7 -0.000001084 0.000000733 0.000000048 9 7 -0.000003135 -0.000005867 -0.000002531 10 6 0.000004431 -0.000003177 -0.000000129 11 6 0.000004598 -0.000000572 0.000000739 12 6 0.000002226 0.000000433 0.000000585 13 6 0.000000271 0.000000688 0.000000257 14 6 -0.000000694 0.000002334 0.000000592 15 6 -0.000002673 0.000002557 0.000000267 16 6 -0.000000747 0.000002209 0.000000499 17 6 -0.000000359 0.000002533 0.000000715 18 6 -0.000000964 0.000000919 0.000000196 19 6 -0.000002506 -0.000004878 -0.000001834 20 6 -0.000001436 -0.000000499 -0.000000459 21 6 -0.000000991 -0.000000476 -0.000000456 22 6 -0.000001602 -0.000001794 -0.000000824 23 6 -0.000002380 -0.000003249 -0.000001576 24 6 -0.000002702 -0.000003302 -0.000001829 25 6 -0.000002363 -0.000001904 -0.000001077 26 6 0.000000301 0.000000909 0.000000331 27 6 -0.000000606 -0.000000225 -0.000000142 28 6 -0.000000515 -0.000000001 -0.000000138 29 6 0.000000395 0.000001298 0.000000497 30 6 0.000001321 0.000002384 0.000001094 31 6 0.000001324 0.000002146 0.000000932 32 1 0.000004650 -0.000004627 -0.000000517 33 1 0.000004925 0.000000761 0.000001247 34 1 -0.000000900 -0.000000827 -0.000000454 35 1 0.000000035 0.000003441 0.000001113 36 1 -0.000000213 0.000003010 0.000000907 37 1 -0.000000267 0.000000568 0.000000124 38 1 -0.000001063 -0.000001880 -0.000000783 39 1 -0.000003364 -0.000004444 -0.000002083 40 1 -0.000002618 -0.000001954 -0.000001139 41 1 -0.000001309 -0.000001261 -0.000000663 42 1 0.000000432 0.000001409 0.000000530 43 1 0.000002108 0.000003421 0.000001515 44 1 0.000002872 0.000001661 0.000001119 45 1 0.000002112 -0.000000028 0.000000422 46 1 -0.000003366 0.000001398 -0.000000239 47 1 -0.000003328 0.000003705 0.000000498 48 1 -0.000002693 0.000002745 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000044 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= 7.28D-12 DEPred=-1.66D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00193 0.00266 0.00294 0.00369 0.00657 Eigenvalues --- 0.00925 0.01174 0.01436 0.01691 0.01797 Eigenvalues --- 0.01822 0.01883 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02252 0.02261 0.02274 0.02281 0.02296 Eigenvalues --- 0.02310 0.02313 0.02327 0.02389 0.02511 Eigenvalues --- 0.02670 0.02794 0.02876 0.03889 0.04595 Eigenvalues --- 0.04947 0.05041 0.05425 0.05455 0.05591 Eigenvalues --- 0.05707 0.05942 0.05981 0.06501 0.06851 Eigenvalues --- 0.07707 0.08007 0.08353 0.09629 0.12914 Eigenvalues --- 0.14841 0.15583 0.15911 0.15941 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16016 0.16029 Eigenvalues --- 0.16062 0.16109 0.16204 0.16949 0.17609 Eigenvalues --- 0.18992 0.19404 0.21788 0.22050 0.22309 Eigenvalues --- 0.22882 0.22947 0.23316 0.23898 0.24243 Eigenvalues --- 0.24619 0.24828 0.24988 0.25002 0.25080 Eigenvalues --- 0.25341 0.25680 0.25834 0.26411 0.27676 Eigenvalues --- 0.29657 0.30158 0.30931 0.31593 0.32645 Eigenvalues --- 0.33608 0.34596 0.34899 0.34971 0.35050 Eigenvalues --- 0.35152 0.35290 0.35379 0.35868 0.35952 Eigenvalues --- 0.35979 0.36008 0.36045 0.36081 0.36184 Eigenvalues --- 0.36457 0.36503 0.36684 0.37220 0.38771 Eigenvalues --- 0.39513 0.40992 0.41790 0.42913 0.43259 Eigenvalues --- 0.43547 0.44038 0.46143 0.46283 0.47106 Eigenvalues --- 0.47273 0.47494 0.47848 0.48278 0.48492 Eigenvalues --- 0.48885 0.49615 0.50797 0.52159 0.52980 Eigenvalues --- 0.53532 0.54059 0.55047 0.55949 0.60623 Eigenvalues --- 0.63876 0.68447 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.78681578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92651107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22898 -0.00000 0.00000 0.00001 0.00001 1.22899 D6 -0.86698 0.00000 0.00000 0.00001 0.00001 -0.86698 D7 -2.94915 -0.00000 0.00000 0.00001 0.00001 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.952791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100711 6.703121 2 9 0 -1.707151 11.025964 3.033185 3 9 0 2.316930 9.183293 -0.078954 4 8 0 1.179274 8.317552 4.484325 5 7 0 1.080553 11.284231 4.983513 6 7 0 2.361943 11.070323 5.345145 7 7 0 2.167729 13.017931 4.215789 8 7 0 -0.478474 7.325590 6.511437 9 7 0 3.572275 4.011890 12.032573 10 6 0 2.969783 12.137038 4.863607 11 6 0 0.986124 12.441982 4.309050 12 6 0 0.046426 10.312773 5.238648 13 6 0 0.063907 9.133635 4.236211 14 6 0 -1.255958 8.316068 4.393499 15 6 0 -1.256744 7.085926 3.485359 16 6 0 -1.425133 7.892690 5.822009 17 6 0 -2.169899 7.374481 8.070364 18 6 0 -0.876114 7.028292 7.795048 19 6 0 2.818149 4.523506 11.316119 20 6 0 0.069870 6.386678 8.713196 21 6 0 -0.204419 6.282107 10.080707 22 6 0 0.690329 5.670459 10.936746 23 6 0 1.888757 5.153171 10.434655 24 6 0 2.176232 5.255843 9.071113 25 6 0 1.271735 5.867206 8.223099 26 6 0 0.189274 9.631604 2.808901 27 6 0 1.219481 9.178817 1.991258 28 6 0 1.313107 9.636229 0.689998 29 6 0 0.414749 10.538065 0.151303 30 6 0 -0.614915 11.000257 0.959058 31 6 0 -0.705588 10.541000 2.257554 32 1 0 4.028897 12.287480 4.991177 33 1 0 0.050739 12.814639 3.926031 34 1 0 1.005186 7.864200 5.326182 35 1 0 -2.084648 8.969930 4.122694 36 1 0 -2.727066 7.230764 8.979688 37 1 0 -1.118414 6.693230 10.485093 38 1 0 0.472246 5.596032 11.992061 39 1 0 3.102143 4.855560 8.684504 40 1 0 1.487646 5.941685 7.167846 41 1 0 1.940044 8.476329 2.378081 42 1 0 0.523904 10.870662 -0.869992 43 1 0 -1.342566 11.711117 0.596720 44 1 0 -0.908189 10.830487 5.204892 45 1 0 0.196271 9.918740 6.241036 46 1 0 -0.403609 6.452330 3.719988 47 1 0 -2.170060 6.510786 3.625971 48 1 0 -1.192559 7.383732 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842740 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380429 3.412005 5.618820 3.010003 0.000000 6 N 6.194115 4.680240 5.743148 3.117284 1.348515 7 N 7.487555 4.514552 5.759473 4.810687 2.185650 8 N 2.551247 5.225003 7.395850 2.800232 4.520615 9 N 9.329092 12.572135 13.229073 9.013391 10.429999 10 C 7.358554 5.143796 5.794802 4.235357 2.076258 11 C 6.300177 3.299495 5.625361 4.132669 1.343207 12 C 3.965915 2.906500 5.891332 2.415213 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065545 5.789685 2.436926 3.823270 15 C 3.753555 3.991394 5.465749 2.906719 5.033209 16 C 1.731890 4.204103 7.105635 2.958520 4.299313 17 C 1.712331 6.238641 9.477068 4.996600 5.948129 18 C 2.538659 6.272747 8.765812 4.104594 5.463177 19 C 8.172583 11.461557 12.321221 7.984616 9.424889 20 C 3.975885 7.546079 9.495906 4.779372 6.238433 21 C 4.689343 8.627280 10.862449 6.113684 7.256293 22 C 6.060637 9.843558 11.676107 6.991416 8.191929 23 C 6.749770 10.109501 11.267705 6.776658 8.243667 24 C 6.283673 9.210404 9.958332 5.604160 7.365490 25 C 4.971439 7.900744 9.000719 4.471149 6.314716 26 C 5.202094 2.364524 3.614915 2.348165 2.873063 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501920 4.067412 1.343168 4.019171 4.604808 29 C 7.737239 3.611889 2.346640 4.928514 4.934603 30 C 6.828640 2.344278 3.602020 4.779490 4.376242 31 C 5.526330 1.356437 4.054412 3.668097 3.342685 32 H 8.275923 6.190913 6.186520 4.913001 3.114369 33 H 6.216861 2.662087 5.861928 4.670019 2.126249 34 H 4.149036 4.755141 5.716307 0.971883 3.437982 35 H 2.842794 2.357289 6.088781 3.348068 4.014411 36 H 2.443361 7.127740 10.550510 6.053832 6.848210 37 H 4.411791 8.640032 11.384248 6.627745 7.495341 38 H 6.754911 10.700253 12.727164 8.017023 9.046845 39 H 7.106423 9.650938 9.805305 5.772722 7.688432 40 H 4.913494 7.290546 7.981970 3.597377 5.786177 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761188 4.498501 2.586097 5.967964 5.894440 43 H 7.263167 2.557091 4.498704 5.743642 5.029681 44 H 3.697278 2.322255 6.405753 3.345378 2.051825 45 H 3.621499 3.890921 6.706739 2.572183 2.056183 46 H 4.225632 4.805107 5.412158 2.562964 5.210231 47 H 3.540027 4.577392 6.403269 3.901181 5.932553 48 H 4.648224 3.725872 4.679936 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842647 6.683946 0.000000 9 N 9.798371 12.007649 7.607373 0.000000 10 C 1.318799 1.356072 6.144580 10.852424 0.000000 11 C 2.201777 1.317803 5.759603 11.722092 2.082169 12 C 2.438614 3.586647 3.289191 9.914139 3.466210 13 C 3.203351 4.417492 2.956325 9.966151 4.225892 14 C 4.645509 5.818997 2.463978 10.009657 5.716442 15 C 5.694657 6.888340 3.133734 10.287079 6.728806 16 C 4.966557 6.461942 1.301183 8.865992 6.184522 17 C 6.451639 8.094522 2.300774 7.744591 7.705944 18 C 5.729315 7.612611 1.376285 6.844228 7.034455 19 C 8.872511 11.090219 6.465629 1.159209 9.981171 20 C 6.207567 8.282584 2.455602 5.378171 7.503031 21 C 7.206856 9.240978 3.728761 4.819448 8.460137 22 C 7.951027 10.066743 4.867127 3.501042 9.159453 23 C 7.819188 10.030282 5.070979 2.586523 8.998866 24 C 6.908364 9.155558 4.228860 3.502371 8.104547 25 C 6.045130 8.245860 2.849545 4.821491 7.313026 26 C 3.636335 4.166633 4.412749 11.318215 4.269689 27 C 4.016412 4.537236 5.171993 11.535197 4.479399 28 C 4.982677 4.959586 6.514442 12.860444 5.139808 29 C 5.572329 5.073729 7.181166 13.918531 5.593811 30 C 5.301353 4.735020 6.659632 13.747457 5.421054 31 C 4.384421 4.269171 5.337224 12.509212 4.779875 32 H 2.094159 2.144465 6.873714 10.875438 1.077325 33 H 3.224622 2.146377 6.090488 12.474198 3.139906 34 H 3.481432 5.398650 1.973874 8.148982 4.725544 35 H 5.067366 5.871770 3.315077 10.915545 6.010557 36 H 7.338265 8.952377 3.340273 7.704736 8.571333 37 H 7.595452 9.492352 4.074230 5.620217 8.828903 38 H 8.815913 10.882539 5.825160 3.481570 9.991863 39 H 7.093835 9.352371 4.862519 3.484591 8.224154 40 H 5.512673 7.697429 2.492328 5.633414 6.774116 41 H 3.963619 4.904606 4.925247 10.761255 4.543016 42 H 6.484302 5.760043 8.249714 14.926872 6.360832 43 H 6.056529 5.208416 7.413729 14.636000 6.081454 44 H 3.281913 3.901859 3.765105 10.638846 4.106363 45 H 2.611302 4.194431 2.693107 8.934774 3.809269 46 H 5.622746 7.068572 2.925811 9.532181 6.708468 47 H 6.654621 7.842655 3.442568 10.482836 7.720392 48 H 5.887555 6.796171 4.133653 11.228705 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366494 2.891816 2.504384 1.499502 2.477732 17 C 7.056028 4.643735 4.773389 3.903999 4.683950 18 C 6.702847 4.263107 4.240452 3.656936 4.326849 19 C 10.731150 8.839327 8.886181 8.882822 9.191928 20 C 7.543390 5.242830 5.252542 4.913262 5.438671 21 C 8.524874 6.305136 6.508559 6.130829 6.726971 22 C 9.479841 7.377942 7.568564 7.321295 7.830569 23 C 9.563710 7.550773 7.589129 7.509242 7.869081 24 C 8.702540 6.693012 6.547935 6.559342 6.806994 25 C 7.656960 5.492850 5.293740 5.201153 5.506784 26 C 3.283846 2.527462 1.516873 2.516005 3.004836 27 C 4.009347 3.634205 2.525313 3.555685 3.569904 28 C 4.590938 4.769948 3.793247 4.696684 4.574081 29 C 4.608496 5.105633 4.333819 5.071958 5.082035 30 C 3.983007 4.384620 3.832076 4.405813 4.702778 31 C 3.268678 3.082942 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567143 33 H 1.077275 2.825299 3.694073 4.707773 5.892526 34 H 4.689458 2.631044 1.919768 2.487340 3.018388 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922085 5.584481 5.823317 4.937122 5.689506 37 H 8.696019 6.479440 6.811901 6.305556 7.012106 38 H 10.303387 8.248489 8.534318 8.253692 8.807564 39 H 9.009769 7.140904 6.878962 7.027154 7.141816 40 H 7.118856 4.990525 4.561805 4.567501 4.733041 41 H 4.512761 3.891164 2.721137 3.781802 3.657695 42 H 5.431867 6.152617 5.413148 6.115407 6.038544 43 H 4.442787 5.043030 4.676267 5.094054 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172755 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586373 2.530920 1.466134 4.218963 0.000000 21 C 4.713877 3.016269 2.496438 3.708751 1.398662 22 C 5.964397 4.393262 3.764003 2.446842 2.417047 23 C 6.305818 5.195843 4.257712 1.427314 2.791650 24 C 5.520822 4.937508 3.753229 2.447126 2.417365 25 C 4.140160 3.760326 2.478831 3.709945 1.398044 26 C 3.835225 6.192196 5.724853 10.265300 6.738286 27 C 4.829363 7.190205 6.534543 10.544225 7.368995 28 C 6.072513 8.468567 7.878817 11.887788 8.745108 29 C 6.522275 8.910678 8.509505 12.907530 9.521500 30 C 5.827668 8.132336 7.910467 12.688693 9.048795 31 C 4.498513 6.779366 6.559881 11.431734 7.715895 32 H 7.053432 8.487875 7.718801 10.087124 8.021644 33 H 5.477089 7.190413 7.022120 11.446171 8.014736 34 H 2.480546 4.225107 3.214550 7.094111 3.811791 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206896 6.598300 2.933659 37 H 4.824639 2.720413 2.721639 4.571086 2.155368 38 H 6.851587 5.052081 4.635123 2.666546 3.396761 39 H 6.157457 5.875080 4.619353 2.667641 3.397032 40 H 3.755261 4.030519 2.676090 4.581444 2.143879 41 H 4.850329 7.106883 6.274639 9.812461 6.928050 42 H 7.579574 9.970447 9.581585 13.930227 10.590078 43 H 6.472313 8.680221 8.600137 13.560191 9.809271 44 H 3.046098 4.663348 4.600720 9.539952 5.745627 45 H 2.628576 3.926634 3.452485 7.857433 4.313121 46 H 2.745294 4.784968 4.142597 8.473564 5.016036 47 H 2.699473 4.527537 4.395829 9.379226 5.559905 48 H 3.427650 5.714228 5.375809 10.151159 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397295 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015815 9.055583 9.005372 7.893705 6.682511 27 C 8.709627 9.623426 9.377884 8.150425 7.057290 28 C 10.086547 11.005045 10.741858 9.496096 8.423470 29 C 10.820795 11.836186 11.701158 10.515117 9.365107 30 C 10.277837 11.387039 11.412437 10.324448 9.092522 31 C 8.921382 10.049832 10.130365 9.091883 7.832106 32 H 8.938052 9.501621 9.225509 8.337995 7.698518 33 H 8.978815 10.029881 10.219520 9.387491 8.259688 34 H 5.154772 6.032418 5.850374 4.711621 3.528620 35 H 6.801292 8.063393 8.378332 7.512415 6.140482 36 H 2.911347 4.235944 5.266796 5.286871 4.292101 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137043 1.079687 41 H 8.291187 9.093154 8.715182 7.431284 6.435712 42 H 11.895508 12.902282 12.741569 11.536115 10.405678 43 H 10.987062 12.146537 12.256960 11.219083 9.957285 44 H 6.704970 7.876249 8.210069 7.452380 6.204498 45 H 5.303652 6.351510 6.569748 5.802774 4.636823 46 H 6.366114 7.340955 7.213149 6.059843 4.840161 47 H 6.751271 7.895277 8.042095 7.079174 5.778731 48 H 7.782361 8.869578 8.853187 7.735874 6.466285 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153514 5.153263 5.736269 6.288632 6.283305 33 H 3.376224 4.281181 4.708267 4.423106 3.540905 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235170 8.258831 9.530384 9.937284 9.110475 37 H 8.322741 9.153640 10.512727 11.131961 10.466582 38 H 10.034757 10.649449 12.031911 12.830844 12.333480 39 H 8.112836 8.187460 9.485123 10.598512 10.547812 40 H 5.856763 6.111301 7.459399 8.456340 8.280034 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359966 3.613399 4.718597 5.486205 5.324568 47 H 3.996694 4.612989 5.524562 5.913843 5.448509 48 H 2.664249 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739184 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368469 5.232422 0.000000 35 H 2.801573 7.009695 4.402311 3.495440 0.000000 36 H 7.760871 9.333897 8.027161 5.261089 5.198826 37 H 9.092203 9.379422 9.047644 5.700458 6.826207 38 H 10.981832 10.316861 10.832673 7.061343 8.935762 39 H 9.387690 8.350627 9.762227 4.972672 8.039960 40 H 7.076365 7.173908 7.733794 2.705653 5.586100 41 H 3.358089 5.071139 4.978610 3.152770 4.414234 42 H 3.376666 6.974643 5.196612 6.903841 5.945102 43 H 2.129151 6.963911 3.774040 6.532880 4.527393 44 H 2.968442 5.152021 2.547918 3.531936 2.452933 45 H 4.131426 4.675692 3.710345 2.390070 3.254259 46 H 4.352829 7.437204 6.381838 2.560848 3.053911 47 H 4.501096 8.582602 6.690333 3.847680 2.510263 48 H 3.199827 7.603755 5.766092 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267808 0.000000 38 H 4.688533 2.450509 0.000000 39 H 6.301461 4.942900 4.290058 0.000000 40 H 4.765323 4.284915 4.942021 2.467087 0.000000 41 H 8.180132 8.846313 10.142937 7.364198 5.437916 42 H 10.992446 12.210083 13.901684 11.580896 9.477893 43 H 9.605444 11.090959 13.059158 11.496362 9.191091 44 H 5.524075 6.711305 8.681635 7.993135 5.787366 45 H 4.824037 5.490386 7.199741 6.328540 4.282942 46 H 5.802487 6.807028 8.362271 6.283820 3.965518 47 H 5.430553 6.941671 8.820999 7.491639 5.123238 48 H 6.718715 8.074669 9.859145 7.989096 5.622479 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374907 6.438156 6.187995 4.650570 4.327994 47 H 4.723722 6.817599 6.074912 4.769185 4.904308 48 H 3.318260 5.105219 4.706136 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191335103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792908016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000014 0.000014 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2552 453. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000100 0.000003793 0.000001241 2 9 0.000002204 0.000003297 0.000001509 3 9 -0.000001419 -0.000001099 -0.000000646 4 8 -0.000000604 -0.000000844 -0.000000404 5 7 0.000003446 -0.000000959 0.000000371 6 7 0.000003196 -0.000002486 -0.000000092 7 7 0.000005409 -0.000002041 0.000000440 8 7 -0.000001230 0.000000832 -0.000000060 9 7 -0.000003180 -0.000005814 -0.000002565 10 6 0.000004331 -0.000003264 -0.000000203 11 6 0.000004509 -0.000000532 0.000000821 12 6 0.000002195 0.000000373 0.000000548 13 6 0.000000182 0.000000662 0.000000258 14 6 -0.000000651 0.000002355 0.000000600 15 6 -0.000002662 0.000002601 0.000000313 16 6 -0.000000434 0.000002044 0.000000693 17 6 -0.000000503 0.000002565 0.000000741 18 6 -0.000000936 0.000000982 -0.000000020 19 6 -0.000002729 -0.000004750 -0.000002063 20 6 -0.000001384 -0.000000532 -0.000000447 21 6 -0.000000988 -0.000000567 -0.000000298 22 6 -0.000001373 -0.000001927 -0.000000968 23 6 -0.000002281 -0.000003291 -0.000001536 24 6 -0.000002739 -0.000003290 -0.000001477 25 6 -0.000002234 -0.000001919 -0.000001085 26 6 0.000000419 0.000000823 0.000000403 27 6 -0.000000494 -0.000000270 -0.000000243 28 6 -0.000000602 0.000000013 -0.000000039 29 6 0.000000506 0.000001247 0.000000449 30 6 0.000001365 0.000002408 0.000000974 31 6 0.000001180 0.000002244 0.000000966 32 1 0.000004634 -0.000004613 -0.000000542 33 1 0.000004830 0.000000817 0.000001239 34 1 -0.000000923 -0.000000835 -0.000000442 35 1 -0.000000004 0.000003478 0.000001100 36 1 -0.000000237 0.000003047 0.000000928 37 1 -0.000000317 0.000000512 0.000000127 38 1 -0.000001106 -0.000001898 -0.000000824 39 1 -0.000003395 -0.000004369 -0.000002094 40 1 -0.000002601 -0.000001908 -0.000001147 41 1 -0.000001345 -0.000001237 -0.000000680 42 1 0.000000416 0.000001411 0.000000552 43 1 0.000002095 0.000003433 0.000001527 44 1 0.000002815 0.000001698 0.000001090 45 1 0.000002141 -0.000000038 0.000000414 46 1 -0.000003365 0.000001410 -0.000000232 47 1 -0.000003339 0.000003687 0.000000499 48 1 -0.000002701 0.000002748 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005814 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000048 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= 2.59D-11 DEPred=-1.95D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00164 0.00223 0.00315 0.00352 0.00661 Eigenvalues --- 0.00929 0.01177 0.01444 0.01691 0.01798 Eigenvalues --- 0.01839 0.01894 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02246 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02397 0.02528 Eigenvalues --- 0.02694 0.02796 0.02867 0.03896 0.04596 Eigenvalues --- 0.04991 0.05071 0.05433 0.05486 0.05593 Eigenvalues --- 0.05708 0.05897 0.06005 0.06505 0.06942 Eigenvalues --- 0.07720 0.08334 0.08455 0.09638 0.12923 Eigenvalues --- 0.15014 0.15570 0.15913 0.15942 0.16000 Eigenvalues --- 0.16003 0.16003 0.16009 0.16014 0.16032 Eigenvalues --- 0.16061 0.16107 0.16206 0.16937 0.17627 Eigenvalues --- 0.18998 0.19433 0.21870 0.22058 0.22254 Eigenvalues --- 0.22851 0.22965 0.23366 0.23898 0.24244 Eigenvalues --- 0.24616 0.24823 0.24995 0.25005 0.25095 Eigenvalues --- 0.25388 0.25726 0.25856 0.26601 0.27683 Eigenvalues --- 0.29656 0.30205 0.30920 0.31768 0.32570 Eigenvalues --- 0.33605 0.34651 0.34874 0.34970 0.35054 Eigenvalues --- 0.35155 0.35281 0.35384 0.35869 0.35952 Eigenvalues --- 0.35981 0.36008 0.36042 0.36082 0.36202 Eigenvalues --- 0.36453 0.36503 0.36670 0.37252 0.38706 Eigenvalues --- 0.39527 0.41028 0.41805 0.42929 0.43282 Eigenvalues --- 0.43603 0.44099 0.46157 0.46289 0.47186 Eigenvalues --- 0.47269 0.47466 0.47835 0.48279 0.48509 Eigenvalues --- 0.48887 0.49745 0.50759 0.52142 0.53076 Eigenvalues --- 0.53540 0.54043 0.55097 0.55946 0.60627 Eigenvalues --- 0.64026 0.68463 1.29043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.45506001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46051 0.53949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 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2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.192550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100702 6.703119 2 9 0 -1.707145 11.025973 3.033190 3 9 0 2.316919 9.183284 -0.078960 4 8 0 1.179270 8.317546 4.484321 5 7 0 1.080564 11.284225 4.983511 6 7 0 2.361954 11.070309 5.345137 7 7 0 2.167744 13.017921 4.215786 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572282 4.011910 12.032579 10 6 0 2.969797 12.137022 4.863598 11 6 0 0.986136 12.441978 4.309052 12 6 0 0.046433 10.312771 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255962 8.316072 4.393501 15 6 0 -1.256755 7.085931 3.485359 16 6 0 -1.425136 7.892692 5.822010 17 6 0 -2.169905 7.374472 8.070361 18 6 0 -0.876117 7.028289 7.795048 19 6 0 2.818153 4.523522 11.316124 20 6 0 0.069868 6.386679 8.713197 21 6 0 -0.204438 6.282074 10.080703 22 6 0 0.690312 5.670430 10.936742 23 6 0 1.888759 5.153181 10.434659 24 6 0 2.176251 5.255886 9.071123 25 6 0 1.271752 5.867244 8.223108 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219474 9.178811 1.991255 28 6 0 1.313099 9.636224 0.689995 29 6 0 0.414745 10.538065 0.151303 30 6 0 -0.614915 11.000262 0.959061 31 6 0 -0.705587 10.541004 2.257557 32 1 0 4.028912 12.287459 4.991164 33 1 0 0.050752 12.814641 3.926039 34 1 0 1.005183 7.864195 5.326179 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727074 7.230751 8.979684 37 1 0 -1.118449 6.693165 10.485084 38 1 0 0.472215 5.595977 11.992053 39 1 0 3.102178 4.855632 8.684519 40 1 0 1.487678 5.941748 7.167860 41 1 0 1.940035 8.476320 2.378075 42 1 0 0.523899 10.870662 -0.869993 43 1 0 -1.342563 11.711125 0.596725 44 1 0 -0.908180 10.830489 5.204896 45 1 0 0.196279 9.918736 6.241035 46 1 0 -0.403622 6.452332 3.719984 47 1 0 -2.170073 6.510794 3.625974 48 1 0 -1.192573 7.383738 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380443 3.412003 5.618820 3.010003 0.000000 6 N 6.194129 4.680238 5.743146 3.117283 1.348515 7 N 7.487569 4.514550 5.759474 4.810688 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520611 9 N 9.329093 12.572130 13.229075 9.013391 10.429985 10 C 7.358569 5.143794 5.794799 4.235356 2.076258 11 C 6.300191 3.299494 5.625364 4.132670 1.343207 12 C 3.965927 2.906499 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753548 3.991395 5.465748 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299314 17 C 1.712331 6.238646 9.477069 4.996604 5.948139 18 C 2.538659 6.272749 8.765814 4.104597 5.463179 19 C 8.172584 11.461553 12.321224 7.984616 9.424877 20 C 3.975885 7.546079 9.495908 4.779374 6.238431 21 C 4.689343 8.627290 10.862458 6.113696 7.256315 22 C 6.060637 9.843565 11.676116 6.991426 8.191944 23 C 6.749771 10.109498 11.267708 6.776658 8.243658 24 C 6.283674 9.210391 9.958326 5.604148 7.365458 25 C 4.971440 7.900732 9.000712 4.471136 6.314683 26 C 5.202098 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737241 3.611890 2.346640 4.928514 4.934603 30 C 6.828645 2.344278 3.602020 4.779490 4.376241 31 C 5.526336 1.356437 4.054412 3.668097 3.342684 32 H 8.275938 6.190910 6.186516 4.912999 3.114369 33 H 6.216875 2.662089 5.861935 4.670021 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357291 6.088782 3.348068 4.014411 36 H 2.443360 7.127745 10.550511 6.053836 6.848223 37 H 4.411791 8.640053 11.384264 6.627766 7.495385 38 H 6.754910 10.700266 12.727178 8.017038 9.046873 39 H 7.106424 9.650918 9.805292 5.772701 7.688380 40 H 4.913498 7.290523 7.981954 3.597348 5.786119 41 H 6.502932 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894439 43 H 7.263172 2.557091 4.498704 5.743642 5.029680 44 H 3.697292 2.322254 6.405753 3.345379 2.051825 45 H 3.621514 3.890921 6.706738 2.572183 2.056183 46 H 4.225625 4.805107 5.412154 2.562963 5.210230 47 H 3.540014 4.577394 6.403267 3.901181 5.932553 48 H 4.648216 3.725872 4.679935 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683942 0.000000 9 N 9.798356 12.007631 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852407 0.000000 11 C 2.201777 1.317803 5.759599 11.722077 2.082169 12 C 2.438614 3.586647 3.289187 9.914130 3.466210 13 C 3.203350 4.417492 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716441 15 C 5.694655 6.888339 3.133739 10.287088 6.728804 16 C 4.966559 6.461943 1.301183 8.865993 6.184523 17 C 6.451651 8.094533 2.300774 7.744592 7.705956 18 C 5.729319 7.612614 1.376286 6.844229 7.034459 19 C 8.872498 11.090205 6.465630 1.159209 9.981156 20 C 6.207566 8.282581 2.455602 5.378171 7.503030 21 C 7.206882 9.241002 3.728763 4.819448 8.460164 22 C 7.951046 10.066761 4.867129 3.501042 9.159473 23 C 7.819178 10.030271 5.070980 2.586522 8.998856 24 C 6.908326 9.155520 4.228859 3.502371 8.104506 25 C 6.045093 8.245823 2.849543 4.821491 7.312988 26 C 3.636333 4.166633 4.412749 11.318214 4.269687 27 C 4.016410 4.537237 5.171993 11.535197 4.479397 28 C 4.982674 4.959586 6.514443 12.860445 5.139805 29 C 5.572326 5.073728 7.181166 13.918530 5.593807 30 C 5.301351 4.735019 6.659632 13.747454 5.421051 31 C 4.384418 4.269170 5.337223 12.509209 4.779872 32 H 2.094159 2.144465 6.873710 10.875420 1.077325 33 H 3.224622 2.146377 6.090485 12.474183 3.139906 34 H 3.481429 5.398648 1.973874 8.148982 4.725541 35 H 5.067366 5.871770 3.315077 10.915545 6.010556 36 H 7.338279 8.952391 3.340273 7.704739 8.571348 37 H 7.595502 9.492402 4.074235 5.620216 8.828955 38 H 8.815947 10.882573 5.825163 3.481569 9.991900 39 H 7.093773 9.352309 4.862517 3.484591 8.224087 40 H 5.512605 7.697366 2.492324 5.633413 6.774048 41 H 3.963616 4.904608 4.925247 10.761257 4.543014 42 H 6.484299 5.760043 8.249715 14.926871 6.360829 43 H 6.056526 5.208414 7.413728 14.635996 6.081451 44 H 3.281913 3.901859 3.765101 10.638836 4.106363 45 H 2.611303 4.194431 2.693102 8.934762 3.809269 46 H 5.622743 7.068571 2.925818 9.532194 6.708466 47 H 6.654620 7.842655 3.442573 10.482847 7.720390 48 H 5.887554 6.796171 4.133658 11.228715 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643744 4.773393 3.903999 4.683946 18 C 6.702849 4.263110 4.240454 3.656937 4.326850 19 C 10.731137 8.839319 8.886179 8.882824 9.191937 20 C 7.543387 5.242828 5.252543 4.913263 5.438675 21 C 8.524895 6.305153 6.508570 6.130833 6.726970 22 C 9.479855 7.377953 7.568572 7.321298 7.830570 23 C 9.563700 7.550766 7.589127 7.509243 7.869089 24 C 8.702506 6.692987 6.547923 6.559342 6.807008 25 C 7.656928 5.492824 5.293727 5.201152 5.506797 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009350 3.634205 2.525313 3.555684 3.569903 28 C 4.590940 4.769948 3.793247 4.696684 4.574080 29 C 4.608498 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567141 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689457 2.631043 1.919767 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584491 5.823322 4.937121 5.689501 37 H 8.696063 6.479475 6.811922 6.305563 7.012100 38 H 10.303415 8.248510 8.534332 8.253696 8.807562 39 H 9.009716 7.140866 6.878941 7.027151 7.141834 40 H 7.118800 4.990480 4.561779 4.567498 4.733063 41 H 4.512764 3.891164 2.721137 3.781801 3.657694 42 H 5.431868 6.152617 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468569 7.878818 11.887789 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132339 7.910469 12.688691 9.048796 31 C 4.498515 6.779369 6.559882 11.431731 7.715895 32 H 7.053433 8.487888 7.718805 10.087109 8.021644 33 H 5.477092 7.190422 7.022121 11.446158 8.014733 34 H 2.480547 4.225110 3.214552 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667642 3.397032 40 H 3.755260 4.030524 2.676092 4.581444 2.143879 41 H 4.850328 7.106884 6.274640 9.812463 6.928052 42 H 7.579574 9.970449 9.581587 13.930227 10.590079 43 H 6.472315 8.680225 8.600138 13.560189 9.809272 44 H 3.046100 4.663357 4.600722 9.539943 5.745625 45 H 2.628578 3.926645 3.452488 7.857422 4.313118 46 H 2.745294 4.784964 4.142599 8.473576 5.016043 47 H 2.699472 4.527529 4.395828 9.379236 5.559909 48 H 3.427650 5.714224 5.375811 10.151169 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005371 7.893694 6.682500 27 C 8.709637 9.623435 9.377884 8.150417 7.057280 28 C 10.086557 11.005054 10.741859 9.496088 8.423462 29 C 10.820805 11.836195 11.701158 10.515108 9.365098 30 C 10.277847 11.387047 11.412436 10.324437 9.092511 31 C 8.921393 10.049840 10.130364 9.091872 7.832094 32 H 8.938082 9.501643 9.225498 8.337951 7.698477 33 H 8.978833 10.029893 10.219510 9.387460 8.259659 34 H 5.154783 6.032427 5.850374 4.711611 3.528607 35 H 6.801295 8.063395 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291197 9.093163 8.715184 7.431277 6.435704 42 H 11.895518 12.902290 12.741569 11.536106 10.405669 43 H 10.987072 12.146544 12.256958 11.219072 9.957274 44 H 6.704985 7.876259 8.210062 7.452357 6.204475 45 H 5.303671 6.351522 6.569740 5.802745 4.636792 46 H 6.366114 7.340958 7.213159 6.059861 4.840179 47 H 6.751263 7.895274 8.042103 7.079193 5.778751 48 H 7.782361 8.869580 8.853195 7.735887 6.466298 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153512 5.153259 5.736265 6.288628 6.283300 33 H 3.376228 4.281186 4.708273 4.423112 3.540910 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235173 8.258833 9.530386 9.937287 9.110479 37 H 8.322761 9.153658 10.512745 11.131980 10.466602 38 H 10.034771 10.649463 12.031924 12.830857 12.333494 39 H 8.112817 8.187444 9.485108 10.598496 10.547794 40 H 5.856741 6.111281 7.459381 8.456322 8.280015 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613397 4.718595 5.486203 5.324566 47 H 3.996694 4.612988 5.524561 5.913843 5.448510 48 H 2.664250 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919813 4.151888 0.000000 34 H 4.416841 5.368466 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760875 9.333913 8.027171 5.261093 5.198825 37 H 9.092223 9.379479 9.047684 5.700476 6.826213 38 H 10.981845 10.316903 10.832697 7.061356 8.935765 39 H 9.387671 8.350554 9.762180 4.972654 8.039956 40 H 7.076344 7.173836 7.733745 2.705622 5.586095 41 H 3.358089 5.071136 4.978616 3.152770 4.414234 42 H 3.376667 6.974638 5.196618 6.903841 5.945103 43 H 2.129151 6.963907 3.774043 6.532880 4.527394 44 H 2.968442 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710344 2.390068 3.254259 46 H 4.352828 7.437201 6.381841 2.560850 3.053911 47 H 4.501097 8.582600 6.690336 3.847681 2.510263 48 H 3.199827 7.603753 5.766095 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846331 10.142951 7.364183 5.437897 42 H 10.992448 12.210101 13.901698 11.580881 9.477876 43 H 9.605448 11.090978 13.059171 11.496344 9.191071 44 H 5.524085 6.711338 8.681654 7.993100 5.787326 45 H 4.824049 5.490425 7.199763 6.328497 4.282890 46 H 5.802483 6.807023 8.362270 6.283844 3.965546 47 H 5.430543 6.941654 8.820990 7.491667 5.123272 48 H 6.718710 8.074665 9.859145 7.989113 5.622498 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438154 6.187993 4.650570 4.327994 47 H 4.723720 6.817599 6.074913 4.769186 4.904308 48 H 3.318260 5.105218 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190965063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792537988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000012 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2822 2321. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000003811 0.000001212 2 9 0.000002253 0.000003247 0.000001466 3 9 -0.000001381 -0.000001112 -0.000000669 4 8 -0.000000665 -0.000000828 -0.000000394 5 7 0.000003303 -0.000000769 0.000000366 6 7 0.000003234 -0.000002621 -0.000000148 7 7 0.000005228 -0.000002066 0.000000429 8 7 -0.000001056 0.000000769 -0.000000055 9 7 -0.000003057 -0.000005918 -0.000002455 10 6 0.000004427 -0.000003170 -0.000000138 11 6 0.000004578 -0.000000555 0.000000773 12 6 0.000002192 0.000000419 0.000000583 13 6 0.000000278 0.000000685 0.000000221 14 6 -0.000000699 0.000002320 0.000000629 15 6 -0.000002659 0.000002570 0.000000274 16 6 -0.000000787 0.000002222 0.000000471 17 6 -0.000000429 0.000002549 0.000000692 18 6 -0.000001042 0.000000922 0.000000276 19 6 -0.000002980 -0.000004559 -0.000002284 20 6 -0.000001398 -0.000000510 -0.000000448 21 6 -0.000000959 -0.000000525 -0.000000323 22 6 -0.000001286 -0.000001933 -0.000000942 23 6 -0.000002239 -0.000003338 -0.000001454 24 6 -0.000002740 -0.000003349 -0.000001449 25 6 -0.000002245 -0.000001962 -0.000001055 26 6 0.000000308 0.000000925 0.000000312 27 6 -0.000000614 -0.000000218 -0.000000136 28 6 -0.000000530 -0.000000016 -0.000000083 29 6 0.000000401 0.000001309 0.000000472 30 6 0.000001319 0.000002387 0.000001094 31 6 0.000001316 0.000002130 0.000000973 32 1 0.000004644 -0.000004626 -0.000000525 33 1 0.000004916 0.000000748 0.000001252 34 1 -0.000000892 -0.000000833 -0.000000441 35 1 0.000000040 0.000003444 0.000001117 36 1 -0.000000210 0.000003019 0.000000911 37 1 -0.000000297 0.000000576 0.000000118 38 1 -0.000001089 -0.000001856 -0.000000853 39 1 -0.000003432 -0.000004403 -0.000002103 40 1 -0.000002623 -0.000001941 -0.000001178 41 1 -0.000001315 -0.000001256 -0.000000678 42 1 0.000000429 0.000001413 0.000000525 43 1 0.000002108 0.000003424 0.000001512 44 1 0.000002878 0.000001656 0.000001112 45 1 0.000002119 -0.000000025 0.000000430 46 1 -0.000003373 0.000001401 -0.000000241 47 1 -0.000003332 0.000003695 0.000000497 48 1 -0.000002702 0.000002747 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005918 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000038 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= -6.41D-11 DEPred=-2.19D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00184 0.00263 0.00302 0.00379 0.00671 Eigenvalues --- 0.00928 0.01174 0.01436 0.01691 0.01799 Eigenvalues --- 0.01825 0.01886 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02194 0.02229 0.02236 0.02243 Eigenvalues --- 0.02252 0.02261 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02314 0.02328 0.02393 0.02510 Eigenvalues --- 0.02666 0.02788 0.02878 0.03895 0.04598 Eigenvalues --- 0.04950 0.05044 0.05413 0.05466 0.05592 Eigenvalues --- 0.05707 0.05912 0.05982 0.06511 0.06873 Eigenvalues --- 0.07723 0.08217 0.08375 0.09629 0.12915 Eigenvalues --- 0.14882 0.15581 0.15911 0.15942 0.16000 Eigenvalues --- 0.16003 0.16003 0.16010 0.16015 0.16035 Eigenvalues --- 0.16061 0.16111 0.16206 0.16955 0.17655 Eigenvalues --- 0.19010 0.19411 0.21784 0.22052 0.22315 Eigenvalues --- 0.22907 0.22971 0.23385 0.23897 0.24244 Eigenvalues --- 0.24618 0.24836 0.24993 0.25005 0.25080 Eigenvalues --- 0.25385 0.25696 0.25857 0.26465 0.27761 Eigenvalues --- 0.29671 0.30183 0.30937 0.31557 0.32598 Eigenvalues --- 0.33619 0.34639 0.34906 0.34972 0.35061 Eigenvalues --- 0.35189 0.35285 0.35394 0.35868 0.35952 Eigenvalues --- 0.35971 0.36006 0.36045 0.36082 0.36195 Eigenvalues --- 0.36458 0.36505 0.36690 0.37287 0.38760 Eigenvalues --- 0.39512 0.40944 0.41785 0.42923 0.43253 Eigenvalues --- 0.43629 0.44035 0.46156 0.46359 0.47128 Eigenvalues --- 0.47260 0.47440 0.47721 0.48279 0.48498 Eigenvalues --- 0.48882 0.49612 0.50801 0.52325 0.53001 Eigenvalues --- 0.53574 0.54032 0.55070 0.55967 0.60632 Eigenvalues --- 0.63892 0.68492 1.28961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.40037580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83507856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 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0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000030 0.000004 NO Predicted change in Energy=-1.176508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901551 8.100711 6.703120 2 9 0 -1.707151 11.025962 3.033185 3 9 0 2.316935 9.183299 -0.078952 4 8 0 1.179275 8.317551 4.484325 5 7 0 1.080550 11.284232 4.983513 6 7 0 2.361941 11.070324 5.345141 7 7 0 2.167720 13.017936 4.215793 8 7 0 -0.478474 7.325587 6.511435 9 7 0 3.572273 4.011889 12.032574 10 6 0 2.969778 12.137042 4.863604 11 6 0 0.986116 12.441985 4.309055 12 6 0 0.046426 10.312771 5.238648 13 6 0 0.063908 9.133634 4.236211 14 6 0 -1.255957 8.316065 4.393498 15 6 0 -1.256741 7.085924 3.485357 16 6 0 -1.425133 7.892688 5.822007 17 6 0 -2.169898 7.374483 8.070363 18 6 0 -0.876113 7.028291 7.795047 19 6 0 2.818147 4.523505 11.316119 20 6 0 0.069870 6.386678 8.713196 21 6 0 -0.204412 6.282122 10.080710 22 6 0 0.690336 5.670473 10.936748 23 6 0 1.888756 5.153170 10.434655 24 6 0 2.176224 5.255827 9.071110 25 6 0 1.271728 5.867190 8.223096 26 6 0 0.189275 9.631603 2.808901 27 6 0 1.219483 9.178819 1.991259 28 6 0 1.313110 9.636232 0.690000 29 6 0 0.414752 10.538068 0.151305 30 6 0 -0.614914 11.000258 0.959060 31 6 0 -0.705587 10.540999 2.257555 32 1 0 4.028892 12.287486 4.991172 33 1 0 0.050729 12.814641 3.926040 34 1 0 1.005188 7.864198 5.326182 35 1 0 -2.084647 8.969927 4.122692 36 1 0 -2.727065 7.230766 8.979688 37 1 0 -1.118400 6.693256 10.485097 38 1 0 0.472258 5.596057 11.992066 39 1 0 3.102129 4.855532 8.684499 40 1 0 1.487634 5.941658 7.167842 41 1 0 1.940047 8.476331 2.378081 42 1 0 0.523908 10.870667 -0.869990 43 1 0 -1.342565 11.711117 0.596722 44 1 0 -0.908191 10.830483 5.204893 45 1 0 0.196271 9.918737 6.241036 46 1 0 -0.403606 6.452328 3.719986 47 1 0 -2.170057 6.510783 3.625968 48 1 0 -1.192556 7.383730 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842737 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380425 3.412003 5.618818 3.010005 0.000000 6 N 6.194114 4.680237 5.743141 3.117285 1.348515 7 N 7.487549 4.514549 5.759474 4.810692 2.185650 8 N 2.551247 5.225002 7.395851 2.800232 4.520616 9 N 9.329091 12.572133 13.229074 9.013391 10.430000 10 C 7.358552 5.143792 5.794796 4.235359 2.076258 11 C 6.300171 3.299493 5.625364 4.132673 1.343207 12 C 3.965911 2.906500 5.891332 2.415213 1.441611 13 C 3.993309 2.857416 4.868185 1.404134 2.493410 14 C 2.844065 3.065545 5.789686 2.436926 3.823270 15 C 3.753557 3.991394 5.465751 2.906719 5.033209 16 C 1.731890 4.204101 7.105636 2.958520 4.299312 17 C 1.712331 6.238638 9.477068 4.996599 5.948125 18 C 2.538658 6.272745 8.765813 4.104594 5.463175 19 C 8.172582 11.461556 12.321222 7.984616 9.424890 20 C 3.975885 7.546077 9.495907 4.779372 6.238432 21 C 4.689343 8.627273 10.862446 6.113680 7.256283 22 C 6.060637 9.843552 11.676105 6.991413 8.191921 23 C 6.749770 10.109500 11.267706 6.776658 8.243668 24 C 6.283672 9.210407 9.958337 5.604164 7.365501 25 C 4.971438 7.900748 9.000724 4.471155 6.314727 26 C 5.202093 2.364524 3.614915 2.348165 2.873062 27 C 6.351918 3.614241 2.343116 2.637949 3.661373 28 C 7.501920 4.067412 1.343168 4.019171 4.604807 29 C 7.737238 3.611889 2.346640 4.928515 4.934601 30 C 6.828639 2.344278 3.602020 4.779490 4.376239 31 C 5.526328 1.356436 4.054412 3.668096 3.342683 32 H 8.275921 6.190908 6.186512 4.913003 3.114369 33 H 6.216853 2.662087 5.861936 4.670023 2.126248 34 H 4.149036 4.755141 5.716308 0.971883 3.437983 35 H 2.842793 2.357288 6.088782 3.348068 4.014410 36 H 2.443361 7.127737 10.550510 6.053831 6.848206 37 H 4.411792 8.640020 11.384242 6.627737 7.495322 38 H 6.754911 10.700244 12.727160 8.017017 9.046831 39 H 7.106422 9.650945 9.805314 5.772730 7.688450 40 H 4.913493 7.290554 7.981979 3.597390 5.786199 41 H 6.502931 4.497981 2.584349 2.245050 3.925725 42 H 8.761187 4.498501 2.586097 5.967964 5.894437 43 H 7.263165 2.557091 4.498704 5.743642 5.029678 44 H 3.697271 2.322255 6.405753 3.345378 2.051825 45 H 3.621497 3.890922 6.706738 2.572183 2.056183 46 H 4.225633 4.805106 5.412160 2.562964 5.210232 47 H 3.540030 4.577392 6.403271 3.901181 5.932553 48 H 4.648225 3.725872 4.679938 3.267333 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842650 6.683947 0.000000 9 N 9.798376 12.007652 7.607373 0.000000 10 C 1.318799 1.356072 6.144582 10.852430 0.000000 11 C 2.201777 1.317803 5.759603 11.722093 2.082169 12 C 2.438614 3.586647 3.289191 9.914138 3.466210 13 C 3.203350 4.417493 2.956325 9.966151 4.225892 14 C 4.645509 5.818998 2.463978 10.009657 5.716442 15 C 5.694656 6.888341 3.133734 10.287079 6.728806 16 C 4.966558 6.461941 1.301183 8.865991 6.184523 17 C 6.451639 8.094517 2.300774 7.744590 7.705942 18 C 5.729317 7.612610 1.376286 6.844228 7.034456 19 C 8.872516 11.090223 6.465629 1.159209 9.981176 20 C 6.207570 8.282584 2.455602 5.378170 7.503034 21 C 7.206848 9.240966 3.728760 4.819448 8.460128 22 C 7.951021 10.066733 4.867126 3.501042 9.159446 23 C 7.819193 10.030285 5.070979 2.586522 8.998872 24 C 6.908380 9.155573 4.228861 3.502371 8.104564 25 C 6.045146 8.245874 2.849546 4.821490 7.313043 26 C 3.636331 4.166634 4.412749 11.318215 4.269687 27 C 4.016407 4.537238 5.171994 11.535198 4.479396 28 C 4.982670 4.959586 6.514443 12.860445 5.139803 29 C 5.572322 5.073727 7.181166 13.918531 5.593804 30 C 5.301347 4.735017 6.659632 13.747456 5.421048 31 C 4.384415 4.269169 5.337223 12.509211 4.779870 32 H 2.094159 2.144465 6.873717 10.875447 1.077325 33 H 3.224622 2.146377 6.090487 12.474197 3.139906 34 H 3.481434 5.398653 1.973874 8.148982 4.725546 35 H 5.067365 5.871769 3.315077 10.915544 6.010556 36 H 7.338264 8.952371 3.340273 7.704735 8.571331 37 H 7.595436 9.492330 4.074228 5.620217 8.828884 38 H 8.815901 10.882522 5.825159 3.481569 9.991849 39 H 7.093859 9.352396 4.862520 3.484590 8.224181 40 H 5.512700 7.697455 2.492330 5.633414 6.774145 41 H 3.963614 4.904610 4.925248 10.761256 4.543014 42 H 6.484295 5.760041 8.249715 14.926872 6.360825 43 H 6.056522 5.208411 7.413728 14.635999 6.081447 44 H 3.281913 3.901858 3.765103 10.638844 4.106363 45 H 2.611304 4.194431 2.693107 8.934772 3.809270 46 H 5.622745 7.068575 2.925812 9.532181 6.708469 47 H 6.654621 7.842656 3.442568 10.482836 7.720392 48 H 5.887553 6.796172 4.133653 11.228705 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696513 2.529291 1.560514 0.000000 15 C 5.864834 3.896770 2.549709 1.529042 0.000000 16 C 5.366493 2.891815 2.504384 1.499502 2.477732 17 C 7.056022 4.643731 4.773387 3.903999 4.683952 18 C 6.702844 4.263105 4.240451 3.656936 4.326850 19 C 10.731151 8.839326 8.886181 8.882822 9.191928 20 C 7.543388 5.242828 5.252542 4.913262 5.438671 21 C 8.524862 6.305126 6.508554 6.130828 6.726974 22 C 9.479830 7.377933 7.568560 7.321294 7.830571 23 C 9.563710 7.550772 7.589128 7.509242 7.869081 24 C 8.702551 6.693018 6.547939 6.559343 6.806992 25 C 7.656972 5.492858 5.293745 5.201154 5.506781 26 C 3.283849 2.527462 1.516873 2.516005 3.004836 27 C 4.009351 3.634205 2.525313 3.555686 3.569905 28 C 4.590941 4.769947 3.793247 4.696685 4.574083 29 C 4.608497 5.105632 4.333819 5.071959 5.082036 30 C 3.983007 4.384619 3.832076 4.405814 4.702779 31 C 3.268679 3.082941 2.547132 3.132968 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567142 33 H 1.077275 2.825298 3.694075 4.707773 5.892527 34 H 4.689461 2.631045 1.919768 2.487340 3.018389 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922078 5.584477 5.823316 4.937122 5.689508 37 H 8.695997 6.479424 6.811892 6.305554 7.012110 38 H 10.303370 8.248477 8.534312 8.253691 8.807567 39 H 9.009789 7.140916 6.878969 7.027155 7.141813 40 H 7.118878 4.990541 4.561815 4.567503 4.733036 41 H 4.512766 3.891164 2.721137 3.781803 3.657697 42 H 5.431868 6.152617 5.413148 6.115408 6.038546 43 H 4.442786 5.043030 4.676267 5.094054 5.453806 44 H 2.643457 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157135 2.844455 4.210682 46 H 6.176918 4.172755 2.770281 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598757 5.685020 0.000000 20 C 3.586373 2.530920 1.466134 4.218962 0.000000 21 C 4.713876 3.016270 2.496438 3.708750 1.398662 22 C 5.964397 4.393262 3.764003 2.446842 2.417046 23 C 6.305818 5.195842 4.257712 1.427314 2.791649 24 C 5.520822 4.937507 3.753229 2.447126 2.417364 25 C 4.140160 3.760325 2.478831 3.709945 1.398044 26 C 3.835224 6.192195 5.724853 10.265300 6.738286 27 C 4.829364 7.190205 6.534543 10.544225 7.368996 28 C 6.072513 8.468567 7.878817 11.887789 8.745109 29 C 6.522275 8.910677 8.509504 12.907530 9.521500 30 C 5.827667 8.132334 7.910466 12.688692 9.048795 31 C 4.498513 6.779364 6.559879 11.431733 7.715894 32 H 7.053433 8.487874 7.718803 10.087133 8.021649 33 H 5.477087 7.190404 7.022115 11.446169 8.014732 34 H 2.480547 4.225106 3.214550 7.094110 3.811791 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206896 6.598299 2.933658 37 H 4.824638 2.720414 2.721639 4.571086 2.155368 38 H 6.851586 5.052083 4.635123 2.666546 3.396761 39 H 6.157458 5.875079 4.619353 2.667641 3.397032 40 H 3.755262 4.030518 2.676090 4.581444 2.143879 41 H 4.850330 7.106883 6.274639 9.812462 6.928051 42 H 7.579574 9.970447 9.581585 13.930227 10.590078 43 H 6.472312 8.680219 8.600136 13.560190 9.809270 44 H 3.046095 4.663342 4.600716 9.539949 5.745624 45 H 2.628576 3.926630 3.452483 7.857431 4.313119 46 H 2.745295 4.784970 4.142598 8.473564 5.016038 47 H 2.699474 4.527541 4.395830 9.379225 5.559907 48 H 3.427650 5.714229 5.375810 10.151159 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015810 9.055579 9.005372 7.893709 6.682516 27 C 8.709623 9.623423 9.377884 8.150430 7.057295 28 C 10.086544 11.005042 10.741859 9.496101 8.423475 29 C 10.820791 11.836183 11.701158 10.515121 9.365112 30 C 10.277832 11.387035 11.412437 10.324452 9.092526 31 C 8.921377 10.049827 10.130364 9.091887 7.832110 32 H 8.938045 9.501615 9.225516 8.338015 7.698538 33 H 8.978800 10.029869 10.219518 9.387499 8.259697 34 H 5.154768 6.032414 5.850373 4.711626 3.528625 35 H 6.801290 8.063392 8.378331 7.512416 6.140484 36 H 2.911349 4.235945 5.266796 5.286869 4.292099 37 H 1.080711 2.126406 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137043 1.079687 41 H 8.291184 9.093151 8.715183 7.431289 6.435718 42 H 11.895504 12.902278 12.741569 11.536119 10.405682 43 H 10.987057 12.146532 12.256959 11.219087 9.957289 44 H 6.704959 7.876240 8.210067 7.452384 6.204503 45 H 5.303641 6.351501 6.569747 5.802781 4.636831 46 H 6.366117 7.340958 7.213149 6.059841 4.840158 47 H 6.751276 7.895282 8.042095 7.079170 5.778727 48 H 7.782363 8.869580 8.853187 7.735873 6.466284 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736261 6.288623 6.283296 33 H 3.376229 4.281187 4.708274 4.423112 3.540909 34 H 3.182159 3.591080 4.972837 5.854703 5.615279 35 H 2.708244 3.937502 4.875663 4.947522 4.036203 36 H 7.235169 8.258831 9.530384 9.937284 9.110474 37 H 8.322732 9.153633 10.512720 11.131953 10.466573 38 H 10.034750 10.649444 12.031905 12.830838 12.333473 39 H 8.112844 8.187468 9.485131 10.598520 10.547819 40 H 5.856773 6.111311 7.459408 8.456349 8.280043 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125041 5.452246 46 H 3.359967 3.613401 4.718599 5.486207 5.324569 47 H 3.996695 4.612990 5.524564 5.913844 5.448510 48 H 2.664250 3.040058 3.796819 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368472 5.232425 0.000000 35 H 2.801573 7.009694 4.402309 3.495440 0.000000 36 H 7.760869 9.333896 8.027151 5.261089 5.198826 37 H 9.092193 9.379404 9.047620 5.700451 6.826203 38 H 10.981824 10.316849 10.832654 7.061337 8.935760 39 H 9.387697 8.350659 9.762243 4.972679 8.039962 40 H 7.076374 7.173940 7.733813 2.705665 5.586102 41 H 3.358089 5.071136 4.978617 3.152771 4.414234 42 H 3.376667 6.974633 5.196618 6.903841 5.945102 43 H 2.129151 6.963903 3.774042 6.532880 4.527392 44 H 2.968443 5.152021 2.547916 3.531936 2.452932 45 H 4.131426 4.675694 3.710343 2.390070 3.254260 46 H 4.352830 7.437205 6.381841 2.560848 3.053911 47 H 4.501097 8.582602 6.690333 3.847680 2.510263 48 H 3.199828 7.603754 5.766095 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267813 0.000000 38 H 4.688535 2.450509 0.000000 39 H 6.301459 4.942900 4.290058 0.000000 40 H 4.765320 4.284915 4.942020 2.467087 0.000000 41 H 8.180133 8.846307 10.142932 7.364206 5.437927 42 H 10.992445 12.210075 13.901678 11.580904 9.477902 43 H 9.605442 11.090949 13.059150 11.496370 9.191099 44 H 5.524069 6.711287 8.681622 7.993145 5.787378 45 H 4.824033 5.490368 7.199727 6.328552 4.282960 46 H 5.802490 6.807033 8.362275 6.283815 3.965511 47 H 5.430557 6.941680 8.821006 7.491632 5.123229 48 H 6.718716 8.074672 9.859148 7.989093 5.622476 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652457 6.241532 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374909 6.438158 6.187995 4.650569 4.327994 47 H 4.723723 6.817601 6.074912 4.769184 4.904308 48 H 3.318261 5.105221 4.706137 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390419 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3192493590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2794066488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000183 0.000003841 0.000001243 2 9 0.000002176 0.000003309 0.000001528 3 9 -0.000001436 -0.000001098 -0.000000635 4 8 -0.000000548 -0.000000876 -0.000000394 5 7 0.000003369 -0.000000993 0.000000405 6 7 0.000003228 -0.000002481 -0.000000075 7 7 0.000005397 -0.000002049 0.000000433 8 7 -0.000001281 0.000000822 -0.000000006 9 7 -0.000003185 -0.000005819 -0.000002574 10 6 0.000004324 -0.000003240 -0.000000194 11 6 0.000004512 -0.000000598 0.000000748 12 6 0.000002205 0.000000387 0.000000552 13 6 0.000000115 0.000000725 0.000000306 14 6 -0.000000601 0.000002388 0.000000576 15 6 -0.000002688 0.000002592 0.000000314 16 6 -0.000000372 0.000001976 0.000000787 17 6 -0.000000434 0.000002547 0.000000747 18 6 -0.000000880 0.000000996 -0.000000091 19 6 -0.000002637 -0.000004801 -0.000001975 20 6 -0.000001431 -0.000000502 -0.000000512 21 6 -0.000000999 -0.000000557 -0.000000284 22 6 -0.000001490 -0.000001879 -0.000000939 23 6 -0.000002263 -0.000003305 -0.000001512 24 6 -0.000002765 -0.000003247 -0.000001627 25 6 -0.000002213 -0.000001932 -0.000001114 26 6 0.000000438 0.000000797 0.000000432 27 6 -0.000000469 -0.000000299 -0.000000234 28 6 -0.000000643 0.000000069 -0.000000116 29 6 0.000000541 0.000001215 0.000000471 30 6 0.000001376 0.000002401 0.000000987 31 6 0.000001186 0.000002261 0.000000881 32 1 0.000004643 -0.000004615 -0.000000537 33 1 0.000004853 0.000000864 0.000001255 34 1 -0.000000936 -0.000000826 -0.000000469 35 1 -0.000000023 0.000003469 0.000001096 36 1 -0.000000248 0.000003036 0.000000948 37 1 -0.000000319 0.000000506 0.000000131 38 1 -0.000001116 -0.000001902 -0.000000808 39 1 -0.000003369 -0.000004374 -0.000002103 40 1 -0.000002600 -0.000001909 -0.000001119 41 1 -0.000001346 -0.000001234 -0.000000663 42 1 0.000000417 0.000001404 0.000000567 43 1 0.000002088 0.000003433 0.000001532 44 1 0.000002835 0.000001697 0.000001099 45 1 0.000002149 -0.000000050 0.000000389 46 1 -0.000003358 0.000001416 -0.000000230 47 1 -0.000003328 0.000003698 0.000000500 48 1 -0.000002689 0.000002735 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005819 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000056 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= 8.19D-11 DEPred=-1.18D-11 R=-6.96D+00 Trust test=-6.96D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00177 0.00237 0.00318 0.00348 0.00661 Eigenvalues --- 0.00933 0.01176 0.01443 0.01691 0.01796 Eigenvalues --- 0.01845 0.01894 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02194 0.02228 0.02238 0.02246 Eigenvalues --- 0.02253 0.02262 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02400 0.02525 Eigenvalues --- 0.02685 0.02792 0.02869 0.03906 0.04599 Eigenvalues --- 0.04967 0.05059 0.05423 0.05487 0.05594 Eigenvalues --- 0.05708 0.05852 0.05997 0.06534 0.06925 Eigenvalues --- 0.07733 0.08159 0.08375 0.09633 0.12916 Eigenvalues --- 0.14980 0.15563 0.15913 0.15943 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16013 0.16034 Eigenvalues --- 0.16063 0.16108 0.16209 0.16955 0.17629 Eigenvalues --- 0.19005 0.19450 0.21848 0.22055 0.22244 Eigenvalues --- 0.22838 0.22969 0.23363 0.23893 0.24240 Eigenvalues --- 0.24615 0.24824 0.24983 0.25004 0.25087 Eigenvalues --- 0.25363 0.25689 0.25858 0.26544 0.27725 Eigenvalues --- 0.29662 0.30194 0.30921 0.31755 0.32544 Eigenvalues --- 0.33619 0.34649 0.34857 0.34971 0.35055 Eigenvalues --- 0.35153 0.35277 0.35395 0.35869 0.35952 Eigenvalues --- 0.35975 0.36006 0.36042 0.36080 0.36200 Eigenvalues --- 0.36454 0.36506 0.36669 0.37233 0.38787 Eigenvalues --- 0.39476 0.40978 0.41788 0.42922 0.43252 Eigenvalues --- 0.43630 0.44104 0.46153 0.46337 0.47190 Eigenvalues --- 0.47265 0.47457 0.47810 0.48277 0.48475 Eigenvalues --- 0.48880 0.49726 0.50768 0.52298 0.53014 Eigenvalues --- 0.53555 0.54016 0.55099 0.55942 0.60620 Eigenvalues --- 0.64043 0.68473 1.29024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.57596760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76921137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 -0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08163 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 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0.00000 -0.00825 D11 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08102 0.00000 0.00000 -0.00000 -0.00000 0.08102 D14 -1.35972 0.00000 0.00000 0.00001 0.00001 -1.35971 D15 2.78517 0.00000 0.00000 0.00001 0.00001 2.78518 D16 0.73744 -0.00000 0.00000 0.00001 0.00001 0.73745 D17 1.69608 0.00000 0.00000 0.00001 0.00001 1.69609 D18 -0.44222 0.00000 0.00000 0.00001 0.00001 -0.44221 D19 -2.48995 -0.00000 0.00000 0.00001 0.00001 -2.48994 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13515 -0.00000 0.00000 0.00000 0.00000 3.13515 D26 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D27 -3.13911 0.00000 0.00000 0.00001 0.00001 -3.13910 D28 0.01037 0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13941 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0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.908098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100666 6.703106 2 9 0 -1.707135 11.025986 3.033204 3 9 0 2.316899 9.183279 -0.078973 4 8 0 1.179264 8.317527 4.484309 5 7 0 1.080583 11.284209 4.983509 6 7 0 2.361976 11.070279 5.345116 7 7 0 2.167768 13.017904 4.215788 8 7 0 -0.478476 7.325600 6.511441 9 7 0 3.572292 4.011957 12.032601 10 6 0 2.969822 12.136991 4.863579 11 6 0 0.986156 12.441971 4.309065 12 6 0 0.046448 10.312761 5.238649 13 6 0 0.063906 9.133627 4.236208 14 6 0 -1.255968 8.316076 4.393501 15 6 0 -1.256779 7.085941 3.485351 16 6 0 -1.425139 7.892688 5.822008 17 6 0 -2.169918 7.374441 8.070350 18 6 0 -0.876123 7.028280 7.795045 19 6 0 2.818161 4.523558 11.316140 20 6 0 0.069866 6.386680 8.713199 21 6 0 -0.204464 6.282036 10.080696 22 6 0 0.690290 5.670404 10.936741 23 6 0 1.888764 5.153205 10.434670 24 6 0 2.176279 5.255949 9.071142 25 6 0 1.271777 5.867295 8.223122 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219464 9.178805 1.991247 28 6 0 1.313087 9.636223 0.689989 29 6 0 0.414737 10.538074 0.151305 30 6 0 -0.614915 11.000276 0.959070 31 6 0 -0.705585 10.541013 2.257564 32 1 0 4.028940 12.287417 4.991132 33 1 0 0.050769 12.814645 3.926068 34 1 0 1.005182 7.864185 5.326171 35 1 0 -2.084651 8.969951 4.122709 36 1 0 -2.727092 7.230710 8.979668 37 1 0 -1.118497 6.693086 10.485069 38 1 0 0.472174 5.595921 11.992045 39 1 0 3.102226 4.855733 8.684548 40 1 0 1.487722 5.941828 7.167880 41 1 0 1.940021 8.476305 2.378059 42 1 0 0.523889 10.870676 -0.869989 43 1 0 -1.342558 11.711147 0.596741 44 1 0 -0.908161 10.830486 5.204904 45 1 0 0.196297 9.918722 6.241035 46 1 0 -0.403647 6.452335 3.719963 47 1 0 -2.170099 6.510808 3.625972 48 1 0 -1.192607 7.383755 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650088 4.215774 4.781974 0.000000 5 N 5.380476 3.411999 5.618817 3.010006 0.000000 6 N 6.194165 4.680231 5.743130 3.117281 1.348515 7 N 7.487602 4.514545 5.759476 4.810694 2.185649 8 N 2.551247 5.224997 7.395853 2.800230 4.520600 9 N 9.329093 12.572116 13.229089 9.013392 10.429955 10 C 7.358604 5.143786 5.794786 4.235357 2.076257 11 C 6.300222 3.299493 5.625374 4.132679 1.343207 12 C 3.965958 2.906498 5.891331 2.415214 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789685 2.436924 3.823270 15 C 3.753527 3.991393 5.465748 2.906721 5.033209 16 C 1.731891 4.204106 7.105635 2.958520 4.299318 17 C 1.712331 6.238653 9.477072 4.996612 5.948162 18 C 2.538659 6.272748 8.765818 4.104601 5.463183 19 C 8.172585 11.461540 12.321236 7.984617 9.424850 20 C 3.975885 7.546074 9.495915 4.779377 6.238423 21 C 4.689342 8.627295 10.862475 6.113713 7.256335 22 C 6.060636 9.843566 11.676133 6.991440 8.191953 23 C 6.749772 10.109488 11.267719 6.776661 8.243635 24 C 6.283676 9.210371 9.958328 5.604137 7.365407 25 C 4.971442 7.900713 9.000712 4.471121 6.314635 26 C 5.202107 2.364524 3.614915 2.348164 2.873061 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501925 4.067412 1.343168 4.019170 4.604805 29 C 7.737246 3.611890 2.346640 4.928514 4.934599 30 C 6.828652 2.344278 3.602020 4.779490 4.376236 31 C 5.526346 1.356436 4.054412 3.668096 3.342680 32 H 8.275974 6.190900 6.186495 4.912998 3.114369 33 H 6.216901 2.662092 5.861955 4.670032 2.126249 34 H 4.149048 4.755139 5.716310 0.971883 3.437974 35 H 2.842792 2.357291 6.088784 3.348067 4.014408 36 H 2.443359 7.127753 10.550514 6.053845 6.848251 37 H 4.411789 8.640070 11.384287 6.627793 7.495434 38 H 6.754909 10.700272 12.727200 8.017059 9.046898 39 H 7.106427 9.650889 9.805288 5.772678 7.688304 40 H 4.913502 7.290495 7.981943 3.597312 5.786042 41 H 6.502935 4.497981 2.584348 2.245049 3.925726 42 H 8.761194 4.498501 2.586098 5.967963 5.894435 43 H 7.263181 2.557091 4.498704 5.743642 5.029675 44 H 3.697325 2.322253 6.405753 3.345379 2.051825 45 H 3.621551 3.890920 6.706737 2.572184 2.056183 46 H 4.225609 4.805102 5.412147 2.562962 5.210230 47 H 3.539980 4.577395 6.403270 3.901180 5.932554 48 H 4.648195 3.725866 4.679941 3.267341 5.181569 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683932 0.000000 9 N 9.798328 12.007594 7.607376 0.000000 10 C 1.318799 1.356072 6.144566 10.852374 0.000000 11 C 2.201777 1.317803 5.759588 11.722041 2.082169 12 C 2.438614 3.586648 3.289175 9.914105 3.466210 13 C 3.203345 4.417494 2.956320 9.966144 4.225889 14 C 4.645506 5.818998 2.463981 10.009664 5.716439 15 C 5.694652 6.888341 3.133754 10.287118 6.728802 16 C 4.966563 6.461947 1.301183 8.865994 6.184527 17 C 6.451681 8.094557 2.300774 7.744592 7.705985 18 C 5.729327 7.612617 1.376286 6.844230 7.034466 19 C 8.872473 11.090172 6.465632 1.159209 9.981128 20 C 6.207563 8.282573 2.455603 5.378172 7.503026 21 C 7.206913 9.241025 3.728766 4.819448 8.460195 22 C 7.951065 10.066772 4.867131 3.501042 9.159493 23 C 7.819159 10.030245 5.070982 2.586522 8.998834 24 C 6.908270 9.155462 4.228860 3.502371 8.104446 25 C 6.045039 8.245771 2.849543 4.821491 7.312933 26 C 3.636323 4.166634 4.412747 11.318212 4.269680 27 C 4.016398 4.537240 5.171994 11.535203 4.479387 28 C 4.982660 4.959587 6.514444 12.860452 5.139792 29 C 5.572312 5.073726 7.181166 13.918533 5.593793 30 C 5.301338 4.735015 6.659631 13.747450 5.421038 31 C 4.384407 4.269167 5.337220 12.509202 4.779861 32 H 2.094159 2.144465 6.873701 10.875388 1.077325 33 H 3.224622 2.146378 6.090474 12.474146 3.139906 34 H 3.481420 5.398646 1.973874 8.148982 4.725535 35 H 5.067361 5.871768 3.315076 10.915544 6.010552 36 H 7.338315 8.952420 3.340273 7.704740 8.571384 37 H 7.595566 9.492457 4.074239 5.620215 8.829021 38 H 8.815986 10.882603 5.825165 3.481569 9.991941 39 H 7.093684 9.352221 4.862516 3.484592 8.223992 40 H 5.512513 7.697283 2.492323 5.633413 6.773956 41 H 3.963606 4.904614 4.925250 10.761268 4.543008 42 H 6.484284 5.760040 8.249716 14.926876 6.360814 43 H 6.056514 5.208408 7.413726 14.635989 6.081437 44 H 3.281914 3.901857 3.765088 10.638808 4.106363 45 H 2.611306 4.194431 2.693087 8.934733 3.809271 46 H 5.622740 7.068572 2.925840 9.532234 6.708463 47 H 6.654617 7.842657 3.442587 10.482878 7.720388 48 H 5.887551 6.796174 4.133672 11.228748 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547757 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864838 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891821 2.504386 1.499503 2.477732 17 C 7.056057 4.643763 4.773401 3.903998 4.683938 18 C 6.702850 4.263111 4.240456 3.656939 4.326857 19 C 10.731105 8.839296 8.886175 8.882829 9.191964 20 C 7.543376 5.242819 5.252542 4.913266 5.438690 21 C 8.524911 6.305166 6.508582 6.130837 6.726976 22 C 9.479860 7.377957 7.568581 7.321303 7.830583 23 C 9.563673 7.550747 7.589124 7.509248 7.869114 24 C 8.702453 6.692946 6.547908 6.559346 6.807042 25 C 7.656879 5.492784 5.293710 5.201155 5.506829 26 C 3.283855 2.527461 1.516873 2.516005 3.004834 27 C 4.009360 3.634205 2.525313 3.555685 3.569903 28 C 4.590950 4.769946 3.793247 4.696684 4.574079 29 C 4.608505 5.105632 4.333819 5.071959 5.082032 30 C 3.983012 4.384618 3.832076 4.405814 4.702776 31 C 3.268682 3.082940 2.547132 3.132969 3.707937 32 H 3.122121 4.452053 5.122284 6.637693 7.567137 33 H 1.077275 2.825299 3.694084 4.707779 5.892535 34 H 4.689456 2.631037 1.919767 2.487343 3.018402 35 H 4.638913 2.755004 2.157770 1.089770 2.154320 36 H 7.922120 5.584513 5.823331 4.937120 5.689490 37 H 8.696107 6.479511 6.811945 6.305568 7.012098 38 H 10.303435 8.248526 8.534346 8.253701 8.807570 39 H 9.009639 7.140808 6.878916 7.027155 7.141876 40 H 7.118726 4.990417 4.561747 4.567501 4.733107 41 H 4.512776 3.891164 2.721138 3.781802 3.657695 42 H 5.431875 6.152616 5.413148 6.115407 6.038542 43 H 4.442788 5.043029 4.676267 5.094055 5.453802 44 H 2.643455 1.086488 2.182342 2.664883 4.135216 45 H 3.274625 1.087427 2.157135 2.844455 4.210685 46 H 6.176920 4.172755 2.770279 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236140 2.804644 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544231 7.369001 28 C 6.072514 8.468572 7.878822 11.887796 8.745114 29 C 6.522277 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688688 9.048796 31 C 4.498516 6.779375 6.559883 11.431725 7.715894 32 H 7.053438 8.487919 7.718815 10.087082 8.021643 33 H 5.477094 7.190435 7.022118 11.446124 8.014719 34 H 2.480549 4.225118 3.214558 7.094111 3.811796 35 H 2.117326 4.258731 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755261 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812473 6.928059 42 H 7.579575 9.970453 9.581590 13.930231 10.590082 43 H 6.472316 8.680229 8.600139 13.560183 9.809270 44 H 3.046102 4.663374 4.600720 9.539917 5.745613 45 H 2.628583 3.926670 3.452490 7.857395 4.313107 46 H 2.745298 4.784962 4.142613 8.473615 5.016067 47 H 2.699469 4.527511 4.395830 9.379264 5.559921 48 H 3.427649 5.714215 5.375817 10.151200 6.475861 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382392 0.000000 26 C 8.015837 9.055601 9.005371 7.893683 6.682487 27 C 8.709652 9.623449 9.377890 8.150412 7.057274 28 C 10.086571 11.005068 10.741866 9.496085 8.423457 29 C 10.820817 11.836206 11.701161 10.515102 9.365091 30 C 10.277856 11.387054 11.412434 10.324426 9.092500 31 C 8.921401 10.049846 10.130359 9.091858 7.832080 32 H 8.938119 9.501669 9.225478 8.337889 7.698421 33 H 8.978840 10.029890 10.219481 9.387410 8.259613 34 H 5.154798 6.032439 5.850375 4.711600 3.528593 35 H 6.801294 8.063395 8.378331 7.512412 6.140478 36 H 2.911340 4.235940 5.266800 5.286880 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291215 9.093180 8.715194 7.431276 6.435701 42 H 11.895530 12.902302 12.741573 11.536102 10.405664 43 H 10.987080 12.146549 12.256953 11.219059 9.957261 44 H 6.704993 7.876258 8.210040 7.452317 6.204437 45 H 5.303687 6.351526 6.569716 5.802697 4.636743 46 H 6.366130 7.340981 7.213195 6.059908 4.840224 47 H 6.751261 7.895280 8.042129 7.079234 5.778790 48 H 7.782370 8.869596 8.853222 7.735924 6.466331 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153501 5.153245 5.736246 6.288608 6.283283 33 H 3.376243 4.281205 4.708293 4.423131 3.540925 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708245 3.937503 4.875665 4.947525 4.036206 36 H 7.235180 8.258838 9.530390 9.937291 9.110484 37 H 8.322783 9.153681 10.512766 11.132000 10.466620 38 H 10.034786 10.649482 12.031943 12.830873 12.333506 39 H 8.112797 8.187431 9.485098 10.598482 10.547774 40 H 5.856716 6.111262 7.459366 8.456306 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359958 3.613390 4.718587 5.486195 5.324559 47 H 3.996695 4.612989 5.524564 5.913845 5.448512 48 H 2.664251 3.040062 3.796820 4.215799 3.950583 31 32 33 34 35 31 C 0.000000 32 H 5.739167 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368459 5.232423 0.000000 35 H 2.801575 7.009689 4.402313 3.495441 0.000000 36 H 7.760881 9.333954 8.027186 5.261102 5.198821 37 H 9.092242 9.379553 9.047716 5.700501 6.826214 38 H 10.981856 10.316952 10.832707 7.061373 8.935765 39 H 9.387648 8.350452 9.762110 4.972632 8.039954 40 H 7.076320 7.173739 7.733679 2.705586 5.586094 41 H 3.358089 5.071125 4.978634 3.152773 4.414235 42 H 3.376667 6.974617 5.196636 6.903842 5.945105 43 H 2.129151 6.963889 3.774055 6.532880 4.527396 44 H 2.968441 5.152021 2.547913 3.531930 2.452930 45 H 4.131425 4.675696 3.710340 2.390061 3.254257 46 H 4.352823 7.437196 6.381847 2.560864 3.053911 47 H 4.501099 8.582596 6.690342 3.847690 2.510265 48 H 3.199824 7.603750 5.766103 3.659115 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301473 4.942899 4.290057 0.000000 40 H 4.765338 4.284916 4.942019 2.467084 0.000000 41 H 8.180140 8.846356 10.142974 7.364174 5.437880 42 H 10.992451 12.210121 13.901714 11.580869 9.477862 43 H 9.605453 11.090996 13.059181 11.496322 9.191050 44 H 5.524105 6.711368 8.681663 7.993046 5.787271 45 H 4.824078 5.490468 7.199781 6.328430 4.282815 46 H 5.802479 6.807029 8.362288 6.283899 3.965606 47 H 5.430521 6.941636 8.820987 7.491721 5.123330 48 H 6.718698 8.074665 9.859156 7.989158 5.622541 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652457 6.241532 4.711628 0.000000 45 H 4.477021 7.181935 6.118735 1.767684 0.000000 46 H 3.374898 6.438146 6.187986 4.650569 4.327999 47 H 4.723722 6.817601 6.074915 4.769185 4.904310 48 H 3.318268 5.105218 4.706130 4.427605 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189863544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791436536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2004. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1269 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2611 29. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000049 0.000004089 0.000001295 2 9 0.000002221 0.000003275 0.000001484 3 9 -0.000001489 -0.000001081 -0.000000607 4 8 -0.000000580 -0.000000835 -0.000000315 5 7 0.000002942 -0.000000812 0.000000784 6 7 0.000003402 -0.000002742 -0.000000504 7 7 0.000005008 -0.000002082 0.000000597 8 7 -0.000001039 0.000000779 0.000000089 9 7 -0.000003069 -0.000005921 -0.000002483 10 6 0.000004455 -0.000003006 0.000000013 11 6 0.000004766 -0.000000796 0.000000230 12 6 0.000002218 0.000000566 0.000000648 13 6 0.000000311 0.000000759 0.000000406 14 6 -0.000000636 0.000002352 0.000000585 15 6 -0.000002686 0.000002569 0.000000260 16 6 -0.000000977 0.000002058 0.000000522 17 6 -0.000000382 0.000002375 0.000000726 18 6 -0.000000948 0.000001029 0.000000161 19 6 -0.000002852 -0.000004638 -0.000002148 20 6 -0.000001524 -0.000000467 -0.000000423 21 6 -0.000000950 -0.000000498 -0.000000292 22 6 -0.000001538 -0.000001823 -0.000000911 23 6 -0.000002215 -0.000003335 -0.000001444 24 6 -0.000002829 -0.000003249 -0.000001770 25 6 -0.000002116 -0.000002083 -0.000001081 26 6 0.000000363 0.000000895 0.000000319 27 6 -0.000000570 -0.000000300 -0.000000079 28 6 -0.000000459 0.000000014 -0.000000362 29 6 0.000000451 0.000001286 0.000000537 30 6 0.000001298 0.000002402 0.000001165 31 6 0.000001249 0.000002158 0.000000762 32 1 0.000004679 -0.000004637 -0.000000508 33 1 0.000004998 0.000000841 0.000001309 34 1 -0.000000926 -0.000000821 -0.000000546 35 1 -0.000000001 0.000003388 0.000001093 36 1 -0.000000212 0.000002922 0.000000935 37 1 -0.000000279 0.000000579 0.000000120 38 1 -0.000001109 -0.000001873 -0.000000801 39 1 -0.000003354 -0.000004414 -0.000002107 40 1 -0.000002615 -0.000001932 -0.000001151 41 1 -0.000001349 -0.000001231 -0.000000625 42 1 0.000000451 0.000001400 0.000000523 43 1 0.000002097 0.000003422 0.000001530 44 1 0.000002910 0.000001617 0.000001136 45 1 0.000002125 -0.000000069 0.000000403 46 1 -0.000003353 0.000001412 -0.000000241 47 1 -0.000003289 0.000003752 0.000000508 48 1 -0.000002647 0.000002705 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000002044 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 0.000000061 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= -8.64D-12 DEPred=-3.91D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00260 0.00282 0.00363 0.00682 Eigenvalues --- 0.00931 0.01176 0.01438 0.01692 0.01800 Eigenvalues --- 0.01843 0.01891 0.01945 0.02117 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02237 0.02244 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02314 0.02327 0.02398 0.02515 Eigenvalues --- 0.02667 0.02787 0.02880 0.03904 0.04603 Eigenvalues --- 0.04956 0.05056 0.05429 0.05472 0.05593 Eigenvalues --- 0.05707 0.05960 0.05988 0.06536 0.06907 Eigenvalues --- 0.07715 0.08181 0.08353 0.09636 0.12915 Eigenvalues --- 0.14907 0.15569 0.15913 0.15943 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16014 0.16037 Eigenvalues --- 0.16061 0.16112 0.16208 0.16969 0.17665 Eigenvalues --- 0.19037 0.19434 0.21819 0.22053 0.22306 Eigenvalues --- 0.22896 0.22972 0.23354 0.23893 0.24244 Eigenvalues --- 0.24621 0.24835 0.24993 0.25006 0.25091 Eigenvalues --- 0.25366 0.25686 0.25871 0.26492 0.27877 Eigenvalues --- 0.29669 0.30166 0.30927 0.31659 0.32547 Eigenvalues --- 0.33654 0.34650 0.34913 0.34974 0.35063 Eigenvalues --- 0.35200 0.35292 0.35393 0.35868 0.35952 Eigenvalues --- 0.35975 0.36006 0.36043 0.36080 0.36200 Eigenvalues --- 0.36457 0.36506 0.36691 0.37290 0.38810 Eigenvalues --- 0.39501 0.40952 0.41769 0.42914 0.43241 Eigenvalues --- 0.43622 0.44059 0.46156 0.46332 0.47173 Eigenvalues --- 0.47264 0.47487 0.47836 0.48288 0.48434 Eigenvalues --- 0.48882 0.49719 0.50794 0.52200 0.53023 Eigenvalues --- 0.53561 0.54026 0.55067 0.55952 0.60620 Eigenvalues --- 0.63924 0.68504 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.36259167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00599774D-03 Quartic linear search produced a step of -0.43183. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 -0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 -0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 0.00000 1.89903 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.105632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100699 6.703119 2 9 0 -1.707144 11.025975 3.033192 3 9 0 2.316914 9.183281 -0.078963 4 8 0 1.179269 8.317543 4.484319 5 7 0 1.080567 11.284223 4.983510 6 7 0 2.361957 11.070305 5.345135 7 7 0 2.167749 13.017917 4.215785 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572283 4.011915 12.032582 10 6 0 2.969802 12.137018 4.863595 11 6 0 0.986141 12.441976 4.309052 12 6 0 0.046436 10.312770 5.238648 13 6 0 0.063906 9.133633 4.236210 14 6 0 -1.255963 8.316073 4.393502 15 6 0 -1.256759 7.085933 3.485359 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169907 7.374469 8.070361 18 6 0 -0.876118 7.028289 7.795049 19 6 0 2.818154 4.523526 11.316125 20 6 0 0.069868 6.386680 8.713198 21 6 0 -0.204444 6.282063 10.080701 22 6 0 0.690307 5.670421 10.936741 23 6 0 1.888760 5.153184 10.434660 24 6 0 2.176258 5.255900 9.071126 25 6 0 1.271758 5.867257 8.223111 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219472 9.178810 1.991253 28 6 0 1.313097 9.636223 0.689993 29 6 0 0.414743 10.538065 0.151302 30 6 0 -0.614915 11.000263 0.959061 31 6 0 -0.705587 10.541005 2.257558 32 1 0 4.028917 12.287453 4.991160 33 1 0 0.050756 12.814641 3.926040 34 1 0 1.005183 7.864194 5.326178 35 1 0 -2.084650 8.969940 4.122701 36 1 0 -2.727076 7.230748 8.979683 37 1 0 -1.118461 6.693143 10.485081 38 1 0 0.472204 5.595959 11.992050 39 1 0 3.102189 4.855656 8.684524 40 1 0 1.487689 5.941769 7.167865 41 1 0 1.940032 8.476317 2.378072 42 1 0 0.523897 10.870662 -0.869993 43 1 0 -1.342563 11.711128 0.596727 44 1 0 -0.908177 10.830489 5.204897 45 1 0 0.196282 9.918734 6.241035 46 1 0 -0.403626 6.452333 3.719982 47 1 0 -2.170077 6.510796 3.625975 48 1 0 -1.192579 7.383740 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380447 3.412003 5.618820 3.010003 0.000000 6 N 6.194133 4.680238 5.743145 3.117283 1.348515 7 N 7.487573 4.514549 5.759474 4.810688 2.185650 8 N 2.551247 5.225002 7.395851 2.800231 4.520610 9 N 9.329093 12.572128 13.229077 9.013391 10.429981 10 C 7.358573 5.143793 5.794799 4.235356 2.076258 11 C 6.300195 3.299493 5.625364 4.132671 1.343207 12 C 3.965931 2.906499 5.891332 2.415213 1.441611 13 C 3.993317 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753545 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477069 4.996605 5.948143 18 C 2.538659 6.272749 8.765814 4.104598 5.463180 19 C 8.172584 11.461551 12.321225 7.984616 9.424874 20 C 3.975885 7.546079 9.495909 4.779374 6.238430 21 C 4.689343 8.627294 10.862462 6.113700 7.256322 22 C 6.060637 9.843568 11.676119 6.991430 8.191949 23 C 6.749771 10.109497 11.267709 6.776659 8.243655 24 C 6.283675 9.210387 9.958324 5.604145 7.365447 25 C 4.971441 7.900728 9.000711 4.471132 6.314673 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376240 31 C 5.526337 1.356437 4.054412 3.668097 3.342684 32 H 8.275942 6.190909 6.186516 4.912999 3.114369 33 H 6.216878 2.662088 5.861936 4.670022 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842793 2.357291 6.088782 3.348068 4.014411 36 H 2.443359 7.127747 10.550511 6.053838 6.848226 37 H 4.411791 8.640060 11.384270 6.627773 7.495400 38 H 6.754910 10.700270 12.727183 8.017043 9.046883 39 H 7.106425 9.650911 9.805289 5.772695 7.688363 40 H 4.913499 7.290516 7.981949 3.597338 5.786101 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263173 2.557091 4.498704 5.743642 5.029679 44 H 3.697296 2.322254 6.405753 3.345379 2.051825 45 H 3.621519 3.890921 6.706738 2.572183 2.056182 46 H 4.225623 4.805106 5.412152 2.562962 5.210229 47 H 3.540010 4.577395 6.403267 3.901180 5.932553 48 H 4.648213 3.725872 4.679936 3.267336 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798352 12.007626 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852402 0.000000 11 C 2.201777 1.317803 5.759598 11.722072 2.082169 12 C 2.438614 3.586647 3.289186 9.914127 3.466210 13 C 3.203349 4.417492 2.956324 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694655 6.888339 3.133740 10.287091 6.728804 16 C 4.966559 6.461944 1.301183 8.865992 6.184524 17 C 6.451655 8.094536 2.300774 7.744592 7.705960 18 C 5.729320 7.612615 1.376286 6.844229 7.034460 19 C 8.872495 11.090200 6.465630 1.159209 9.981152 20 C 6.207566 8.282581 2.455603 5.378171 7.503029 21 C 7.206890 9.241011 3.728764 4.819448 8.460173 22 C 7.951052 10.066767 4.867130 3.501042 9.159480 23 C 7.819176 10.030268 5.070980 2.586522 8.998853 24 C 6.908314 9.155508 4.228859 3.502371 8.104493 25 C 6.045080 8.245812 2.849542 4.821491 7.312975 26 C 3.636333 4.166633 4.412749 11.318213 4.269687 27 C 4.016410 4.537237 5.171993 11.535198 4.479397 28 C 4.982674 4.959586 6.514443 12.860446 5.139805 29 C 5.572326 5.073728 7.181166 13.918530 5.593807 30 C 5.301350 4.735018 6.659632 13.747454 5.421051 31 C 4.384418 4.269170 5.337223 12.509208 4.779871 32 H 2.094159 2.144465 6.873709 10.875415 1.077325 33 H 3.224622 2.146377 6.090484 12.474179 3.139906 34 H 3.481428 5.398647 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338283 8.952394 3.340273 7.704739 8.571352 37 H 7.595519 9.492419 4.074236 5.620215 8.828973 38 H 8.815958 10.882584 5.825163 3.481569 9.991913 39 H 7.093753 9.352289 4.862516 3.484591 8.224065 40 H 5.512583 7.697346 2.492323 5.633413 6.774025 41 H 3.963617 4.904608 4.925248 10.761258 4.543015 42 H 6.484299 5.760043 8.249715 14.926872 6.360828 43 H 6.056525 5.208413 7.413728 14.635995 6.081450 44 H 3.281913 3.901859 3.765100 10.638832 4.106363 45 H 2.611302 4.194431 2.693100 8.934758 3.809269 46 H 5.622743 7.068570 2.925821 9.532198 6.708465 47 H 6.654620 7.842655 3.442574 10.482850 7.720390 48 H 5.887554 6.796171 4.133659 11.228719 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643747 4.773394 3.903998 4.683945 18 C 6.702850 4.263110 4.240454 3.656937 4.326851 19 C 10.731133 8.839316 8.886179 8.882824 9.191940 20 C 7.543387 5.242827 5.252543 4.913264 5.438676 21 C 8.524903 6.305158 6.508574 6.130834 6.726969 22 C 9.479860 7.377957 7.568575 7.321299 7.830571 23 C 9.563697 7.550764 7.589127 7.509244 7.869092 24 C 8.702495 6.692979 6.547920 6.559342 6.807013 25 C 7.656917 5.492816 5.293723 5.201152 5.506802 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009350 3.634206 2.525313 3.555684 3.569902 28 C 4.590941 4.769948 3.793247 4.696684 4.574079 29 C 4.608498 5.105633 4.333819 5.071958 5.082034 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892528 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755005 2.157771 1.089769 2.154320 36 H 7.922101 5.584494 5.823323 4.937121 5.689500 37 H 8.696078 6.479487 6.811929 6.305565 7.012099 38 H 10.303425 8.248517 8.534337 8.253697 8.807561 39 H 9.009699 7.140853 6.878935 7.027151 7.141841 40 H 7.118782 4.990465 4.561771 4.567497 4.733070 41 H 4.512765 3.891164 2.721137 3.781801 3.657693 42 H 5.431869 6.152618 5.413148 6.115407 6.038543 43 H 4.442787 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157228 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265298 6.738287 27 C 4.829364 7.190207 6.534545 10.544225 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745111 29 C 6.522276 8.910681 8.509507 12.907530 9.521502 30 C 5.827669 8.132340 7.910469 12.688690 9.048796 31 C 4.498515 6.779371 6.559883 11.431730 7.715896 32 H 7.053434 8.487891 7.718806 10.087105 8.021643 33 H 5.477092 7.190425 7.022122 11.446154 8.014732 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812464 6.928053 42 H 7.579574 9.970450 9.581588 13.930227 10.590080 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046100 4.663359 4.600722 9.539939 5.745624 45 H 2.628578 3.926649 3.452488 7.857419 4.313118 46 H 2.745295 4.784964 4.142601 8.473580 5.016046 47 H 2.699471 4.527526 4.395828 9.379238 5.559909 48 H 3.427650 5.714223 5.375812 10.151172 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055595 9.005371 7.893691 6.682496 27 C 8.709641 9.623438 9.377885 8.150415 7.057278 28 C 10.086561 11.005057 10.741860 9.496086 8.423460 29 C 10.820809 11.836198 11.701159 10.515106 9.365096 30 C 10.277850 11.387050 11.412436 10.324434 9.092508 31 C 8.921396 10.049843 10.130363 9.091869 7.832091 32 H 8.938092 9.501651 9.225495 8.337937 7.698464 33 H 8.978839 10.029897 10.219507 9.387451 8.259650 34 H 5.154787 6.032430 5.850374 4.711608 3.528604 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291201 9.093166 8.715185 7.431275 6.435702 42 H 11.895521 12.902293 12.741570 11.536104 10.405667 43 H 10.987076 12.146547 12.256958 11.219069 9.957271 44 H 6.704990 7.876262 8.210059 7.452349 6.204467 45 H 5.303678 6.351526 6.569737 5.802736 4.636782 46 H 6.366115 7.340960 7.213164 6.059868 4.840186 47 H 6.751260 7.895272 8.042106 7.079199 5.778757 48 H 7.782362 8.869582 8.853198 7.735892 6.466303 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153259 5.736265 6.288627 6.283300 33 H 3.376229 4.281188 4.708274 4.423113 3.540911 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937502 4.875664 4.947524 4.036205 36 H 7.235174 8.258834 9.530386 9.937287 9.110480 37 H 8.322768 9.153665 10.512751 11.131986 10.466608 38 H 10.034775 10.649468 12.031929 12.830862 12.333498 39 H 8.112812 8.187439 9.485104 10.598491 10.547788 40 H 5.856734 6.111274 7.459375 8.456317 8.280009 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996695 4.612988 5.524561 5.913843 5.448511 48 H 2.664250 3.040057 3.796817 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739180 0.000000 33 H 2.919813 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801575 7.009694 4.402313 3.495439 0.000000 36 H 7.760876 9.333918 8.027174 5.261094 5.198824 37 H 9.092230 9.379497 9.047697 5.700483 6.826214 38 H 10.981850 10.316916 10.832706 7.061360 8.935766 39 H 9.387665 8.350531 9.762164 4.972648 8.039954 40 H 7.076337 7.173812 7.733729 2.705613 5.586094 41 H 3.358089 5.071136 4.978617 3.152771 4.414234 42 H 3.376667 6.974638 5.196619 6.903841 5.945104 43 H 2.129151 6.963906 3.774044 6.532880 4.527394 44 H 2.968443 5.152021 2.547918 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254258 46 H 4.352827 7.437200 6.381840 2.560851 3.053911 47 H 4.501098 8.582600 6.690336 3.847681 2.510264 48 H 3.199827 7.603754 5.766095 3.659102 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846337 10.142956 7.364178 5.437891 42 H 10.992448 12.210107 13.901702 11.580876 9.477871 43 H 9.605448 11.090985 13.059176 11.496338 9.191065 44 H 5.524088 6.711349 8.681660 7.993089 5.787314 45 H 4.824053 5.490439 7.199771 6.328483 4.282873 46 H 5.802483 6.807022 8.362271 6.283852 3.965557 47 H 5.430540 6.941648 8.820986 7.491675 5.123282 48 H 6.718708 8.074664 9.859145 7.989119 5.622505 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187992 4.650569 4.327994 47 H 4.723720 6.817599 6.074914 4.769186 4.904308 48 H 3.318261 5.105218 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190951836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792524763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000014 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3196 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000014 0.000003824 0.000001242 2 9 0.000002230 0.000003250 0.000001485 3 9 -0.000001440 -0.000001093 -0.000000625 4 8 -0.000000681 -0.000000808 -0.000000397 5 7 0.000003394 -0.000000897 0.000000504 6 7 0.000003173 -0.000002553 -0.000000252 7 7 0.000005339 -0.000002015 0.000000479 8 7 -0.000001039 0.000000807 -0.000000046 9 7 -0.000003138 -0.000005848 -0.000002533 10 6 0.000004383 -0.000003216 -0.000000155 11 6 0.000004580 -0.000000538 0.000000743 12 6 0.000002254 0.000000480 0.000000586 13 6 0.000000309 0.000000606 0.000000278 14 6 -0.000000741 0.000002322 0.000000602 15 6 -0.000002656 0.000002574 0.000000282 16 6 -0.000000711 0.000002176 0.000000529 17 6 -0.000000522 0.000002542 0.000000731 18 6 -0.000000998 0.000000965 0.000000089 19 6 -0.000002671 -0.000004775 -0.000001988 20 6 -0.000001395 -0.000000539 -0.000000378 21 6 -0.000001030 -0.000000504 -0.000000343 22 6 -0.000001459 -0.000001890 -0.000000881 23 6 -0.000002293 -0.000003296 -0.000001533 24 6 -0.000002692 -0.000003306 -0.000001622 25 6 -0.000002259 -0.000001927 -0.000001119 26 6 0.000000351 0.000000870 0.000000345 27 6 -0.000000578 -0.000000231 -0.000000205 28 6 -0.000000464 -0.000000051 -0.000000115 29 6 0.000000396 0.000001299 0.000000496 30 6 0.000001331 0.000002414 0.000001021 31 6 0.000001244 0.000002195 0.000000975 32 1 0.000004631 -0.000004631 -0.000000533 33 1 0.000004842 0.000000774 0.000001220 34 1 -0.000000902 -0.000000830 -0.000000449 35 1 0.000000037 0.000003447 0.000001103 36 1 -0.000000205 0.000002995 0.000000900 37 1 -0.000000290 0.000000546 0.000000102 38 1 -0.000001096 -0.000001900 -0.000000806 39 1 -0.000003377 -0.000004387 -0.000002088 40 1 -0.000002621 -0.000001909 -0.000001154 41 1 -0.000001327 -0.000001261 -0.000000667 42 1 0.000000430 0.000001415 0.000000524 43 1 0.000002112 0.000003427 0.000001523 44 1 0.000002834 0.000001666 0.000001110 45 1 0.000002099 -0.000000034 0.000000440 46 1 -0.000003366 0.000001391 -0.000000240 47 1 -0.000003334 0.000003702 0.000000497 48 1 -0.000002697 0.000002755 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000029 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 DE= -2.86D-11 DEPred=-2.11D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00156 0.00238 0.00304 0.00356 0.00681 Eigenvalues --- 0.00932 0.01177 0.01440 0.01692 0.01799 Eigenvalues --- 0.01846 0.01897 0.01944 0.02116 0.02123 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02245 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02403 0.02531 Eigenvalues --- 0.02692 0.02782 0.02871 0.03903 0.04605 Eigenvalues --- 0.04973 0.05072 0.05447 0.05490 0.05595 Eigenvalues --- 0.05708 0.05971 0.06063 0.06533 0.06945 Eigenvalues --- 0.07740 0.08140 0.08357 0.09651 0.12920 Eigenvalues --- 0.15032 0.15570 0.15916 0.15943 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16015 0.16038 Eigenvalues --- 0.16061 0.16116 0.16210 0.16950 0.17659 Eigenvalues --- 0.19035 0.19445 0.21900 0.22059 0.22282 Eigenvalues --- 0.22878 0.22976 0.23400 0.23895 0.24244 Eigenvalues --- 0.24622 0.24840 0.25004 0.25025 0.25118 Eigenvalues --- 0.25405 0.25689 0.25867 0.26635 0.27889 Eigenvalues --- 0.29662 0.30196 0.30924 0.31788 0.32502 Eigenvalues --- 0.33645 0.34666 0.34902 0.34975 0.35062 Eigenvalues --- 0.35206 0.35293 0.35394 0.35869 0.35952 Eigenvalues --- 0.35987 0.36009 0.36044 0.36081 0.36206 Eigenvalues --- 0.36455 0.36506 0.36684 0.37261 0.38785 Eigenvalues --- 0.39506 0.40976 0.41807 0.42934 0.43275 Eigenvalues --- 0.43621 0.44103 0.46161 0.46325 0.47198 Eigenvalues --- 0.47279 0.47502 0.47938 0.48290 0.48587 Eigenvalues --- 0.48901 0.49783 0.50815 0.52217 0.53020 Eigenvalues --- 0.53559 0.54040 0.55123 0.55960 0.60625 Eigenvalues --- 0.64032 0.68532 1.29057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.71388317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63469 0.36531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 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 0.000010 0.000004 NO Predicted change in Energy=-5.572974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100687 6.703114 2 9 0 -1.707139 11.025980 3.033198 3 9 0 2.316908 9.183280 -0.078967 4 8 0 1.179267 8.317536 4.484315 5 7 0 1.080574 11.284217 4.983509 6 7 0 2.361966 11.070294 5.345124 7 7 0 2.167755 13.017913 4.215787 8 7 0 -0.478477 7.325597 6.511440 9 7 0 3.572286 4.011933 12.032590 10 6 0 2.969809 12.137008 4.863586 11 6 0 0.986145 12.441975 4.309058 12 6 0 0.046442 10.312766 5.238649 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255965 8.316074 4.393501 15 6 0 -1.256766 7.085936 3.485356 16 6 0 -1.425138 7.892690 5.822010 17 6 0 -2.169912 7.374457 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818157 4.523540 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204452 6.282054 10.080699 22 6 0 0.690300 5.670415 10.936741 23 6 0 1.888761 5.153193 10.434665 24 6 0 2.176265 5.255919 9.071133 25 6 0 1.271765 5.867270 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991250 28 6 0 1.313092 9.636223 0.689991 29 6 0 0.414741 10.538070 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705586 10.541009 2.257561 32 1 0 4.028926 12.287440 4.991144 33 1 0 0.050759 12.814644 3.926055 34 1 0 1.005182 7.864189 5.326174 35 1 0 -2.084650 8.969944 4.122704 36 1 0 -2.727083 7.230732 8.979677 37 1 0 -1.118475 6.693123 10.485076 38 1 0 0.472192 5.595946 11.992049 39 1 0 3.102203 4.855685 8.684534 40 1 0 1.487701 5.941790 7.167871 41 1 0 1.940027 8.476311 2.378067 42 1 0 0.523894 10.870669 -0.869991 43 1 0 -1.342560 11.711137 0.596734 44 1 0 -0.908170 10.830487 5.204901 45 1 0 0.196290 9.918728 6.241035 46 1 0 -0.403634 6.452333 3.719975 47 1 0 -2.170085 6.510801 3.625973 48 1 0 -1.192588 7.383745 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380458 3.412000 5.618819 3.010005 0.000000 6 N 6.194147 4.680233 5.743137 3.117281 1.348515 7 N 7.487584 4.514545 5.759477 4.810692 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520606 9 N 9.329093 12.572122 13.229082 9.013391 10.429970 10 C 7.358586 5.143788 5.794793 4.235357 2.076258 11 C 6.300204 3.299491 5.625370 4.132675 1.343207 12 C 3.965941 2.906499 5.891332 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789684 2.436925 3.823270 15 C 3.753539 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238649 9.477070 4.996608 5.948151 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461546 12.321230 7.984616 9.424864 20 C 3.975885 7.546076 9.495912 4.779376 6.238428 21 C 4.689342 8.627293 10.862467 6.113705 7.256327 22 C 6.060636 9.843566 11.676125 6.991434 8.191950 23 C 6.749771 10.109493 11.267713 6.776659 8.243647 24 C 6.283676 9.210380 9.958327 5.604142 7.365432 25 C 4.971442 7.900722 9.000712 4.471128 6.314658 26 C 5.202102 2.364524 3.614915 2.348165 2.873061 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828648 2.344278 3.602020 4.779490 4.376237 31 C 5.526340 1.356436 4.054412 3.668097 3.342681 32 H 8.275955 6.190903 6.186505 4.912999 3.114369 33 H 6.216885 2.662089 5.861948 4.670028 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842793 2.357291 6.088782 3.348067 4.014410 36 H 2.443359 7.127749 10.550513 6.053841 6.848237 37 H 4.411790 8.640062 11.384277 6.627781 7.495412 38 H 6.754909 10.700270 12.727190 8.017049 9.046888 39 H 7.106426 9.650902 9.805290 5.772688 7.688341 40 H 4.913500 7.290508 7.981948 3.597329 5.786079 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697306 2.322255 6.405754 3.345379 2.051825 45 H 3.621532 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412151 2.562962 5.210229 47 H 3.540000 4.577395 6.403267 3.901180 5.932553 48 H 4.648207 3.725872 4.679936 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798344 12.007614 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852393 0.000000 11 C 2.201777 1.317803 5.759594 11.722059 2.082169 12 C 2.438614 3.586647 3.289181 9.914117 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463980 10.009661 5.716440 15 C 5.694653 6.888340 3.133745 10.287101 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451668 8.094545 2.300774 7.744592 7.705972 18 C 5.729325 7.612616 1.376286 6.844229 7.034465 19 C 8.872488 11.090190 6.465631 1.159209 9.981144 20 C 6.207567 8.282578 2.455603 5.378171 7.503030 21 C 7.206901 9.241016 3.728765 4.819448 8.460183 22 C 7.951059 10.066768 4.867130 3.501042 9.159487 23 C 7.819171 10.030259 5.070981 2.586522 8.998847 24 C 6.908299 9.155491 4.228859 3.502371 8.104477 25 C 6.045067 8.245797 2.849543 4.821491 7.312961 26 C 3.636326 4.166633 4.412748 11.318212 4.269683 27 C 4.016402 4.537239 5.171994 11.535200 4.479392 28 C 4.982665 4.959588 6.514444 12.860448 5.139799 29 C 5.572317 5.073727 7.181166 13.918531 5.593799 30 C 5.301342 4.735015 6.659631 13.747452 5.421043 31 C 4.384411 4.269167 5.337222 12.509205 4.779865 32 H 2.094159 2.144465 6.873708 10.875407 1.077325 33 H 3.224622 2.146377 6.090479 12.474164 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871769 3.315076 10.915544 6.010554 36 H 7.338299 8.952405 3.340273 7.704739 8.571367 37 H 7.595539 9.492433 4.074237 5.620215 8.828993 38 H 8.815971 10.882591 5.825164 3.481569 9.991925 39 H 7.093728 9.352265 4.862516 3.484591 8.224040 40 H 5.512558 7.697324 2.492323 5.633413 6.774002 41 H 3.963610 4.904612 4.925249 10.761262 4.543012 42 H 6.484289 5.760041 8.249715 14.926873 6.360820 43 H 6.056517 5.208409 7.413727 14.635992 6.081441 44 H 3.281914 3.901858 3.765094 10.638820 4.106363 45 H 2.611305 4.194431 2.693094 8.934746 3.809270 46 H 5.622741 7.068572 2.925827 9.532211 6.708464 47 H 6.654618 7.842656 3.442579 10.482861 7.720389 48 H 5.887550 6.796172 4.133664 11.228729 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702849 4.263110 4.240455 3.656938 4.326853 19 C 10.731121 8.839307 8.886176 8.882826 9.191949 20 C 7.543382 5.242823 5.252543 4.913265 5.438681 21 C 8.524904 6.305160 6.508577 6.130835 6.726972 22 C 9.479859 7.377955 7.568577 7.321300 7.830575 23 C 9.563687 7.550756 7.589125 7.509245 7.869100 24 C 8.702479 6.692965 6.547915 6.559343 6.807024 25 C 7.656903 5.492803 5.293718 5.201153 5.506812 26 C 3.283851 2.527462 1.516873 2.516005 3.004835 27 C 4.009355 3.634205 2.525313 3.555684 3.569902 28 C 4.590946 4.769947 3.793247 4.696683 4.574079 29 C 4.608501 5.105633 4.333819 5.071959 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689457 2.631040 1.919767 2.487341 3.018394 35 H 4.638913 2.755005 2.157771 1.089769 2.154320 36 H 7.922108 5.584502 5.823327 4.937121 5.689496 37 H 8.696087 6.479495 6.811934 6.305566 7.012098 38 H 10.303427 8.248519 8.534340 8.253699 8.807565 39 H 9.009677 7.140835 6.878928 7.027152 7.141854 40 H 7.118762 4.990446 4.561762 4.567499 4.733084 41 H 4.512771 3.891164 2.721137 3.781801 3.657693 42 H 5.431872 6.152617 5.413148 6.115407 6.038543 43 H 4.442786 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770279 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887793 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431728 7.715895 32 H 7.053437 8.487905 7.718812 10.087099 8.021646 33 H 5.477092 7.190427 7.022119 11.446140 8.014726 34 H 2.480548 4.225115 3.214556 7.094110 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571084 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928055 42 H 7.579575 9.970451 9.581589 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560185 9.809271 44 H 3.046100 4.663364 4.600719 9.539928 5.745618 45 H 2.628581 3.926658 3.452489 7.857407 4.313113 46 H 2.745296 4.784963 4.142605 8.473592 5.016053 47 H 2.699471 4.527521 4.395829 9.379249 5.559914 48 H 3.427649 5.714220 5.375813 10.151182 6.475852 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150414 7.057277 28 C 10.086565 11.005062 10.741863 9.496087 8.423459 29 C 10.820812 11.836201 11.701160 10.515105 9.365095 30 C 10.277852 11.387051 11.412435 10.324431 9.092505 31 C 8.921397 10.049843 10.130361 9.091865 7.832087 32 H 8.938105 9.501661 9.225492 8.337922 7.698451 33 H 8.978837 10.029892 10.219495 9.387434 8.259635 34 H 5.154792 6.032433 5.850375 4.711605 3.528600 35 H 6.801295 8.063395 8.378331 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291207 9.093172 8.715189 7.431276 6.435702 42 H 11.895524 12.902296 12.741571 11.536104 10.405666 43 H 10.987076 12.146547 12.256955 11.219065 9.957267 44 H 6.704988 7.876257 8.210049 7.452335 6.204454 45 H 5.303680 6.351525 6.569727 5.802719 4.636766 46 H 6.366120 7.340967 7.213175 6.059882 4.840199 47 H 6.751261 7.895276 8.042115 7.079213 5.778770 48 H 7.782365 8.869587 8.853207 7.735903 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153252 5.736255 6.288616 6.283289 33 H 3.376237 4.281198 4.708285 4.423123 3.540918 34 H 3.182158 3.591081 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875664 4.947524 4.036205 36 H 7.235177 8.258836 9.530388 9.937289 9.110481 37 H 8.322773 9.153671 10.512757 11.131991 10.466612 38 H 10.034779 10.649474 12.031935 12.830866 12.333500 39 H 8.112806 8.187437 9.485102 10.598488 10.547783 40 H 5.856727 6.111271 7.459373 8.456313 8.280004 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359962 3.613394 4.718592 5.486201 5.324564 47 H 3.996695 4.612987 5.524561 5.913843 5.448511 48 H 2.664250 3.040057 3.796817 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739172 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416841 5.368465 5.232424 0.000000 35 H 2.801575 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333935 8.027177 5.261098 5.198824 37 H 9.092234 9.379521 9.047701 5.700490 6.826214 38 H 10.981851 10.316933 10.832703 7.061366 8.935765 39 H 9.387659 8.350504 9.762144 4.972642 8.039954 40 H 7.076331 7.173788 7.733711 2.705603 5.586094 41 H 3.358089 5.071131 4.978627 3.152772 4.414234 42 H 3.376667 6.974625 5.196629 6.903841 5.945104 43 H 2.129151 6.963895 3.774049 6.532880 4.527395 44 H 2.968443 5.152021 2.547915 3.531932 2.452932 45 H 4.131426 4.675695 3.710342 2.390064 3.254260 46 H 4.352827 7.437199 6.381844 2.560854 3.053911 47 H 4.501098 8.582598 6.690339 3.847683 2.510264 48 H 3.199827 7.603750 5.766100 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846344 10.142963 7.364178 5.437887 42 H 10.992450 12.210112 13.901706 11.580874 9.477868 43 H 9.605450 11.090988 13.059177 11.496332 9.191060 44 H 5.524093 6.711353 8.681658 7.993071 5.787296 45 H 4.824064 5.490449 7.199773 6.328461 4.282850 46 H 5.802481 6.807024 8.362276 6.283869 3.965574 47 H 5.430533 6.941644 8.820987 7.491693 5.123300 48 H 6.718704 8.074664 9.859149 7.989133 5.622518 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650569 4.327995 47 H 4.723719 6.817600 6.074915 4.769185 4.904309 48 H 3.318261 5.105218 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190804656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792377599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000005 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2396 1189. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000028 0.000003850 0.000001219 2 9 0.000002229 0.000003241 0.000001481 3 9 -0.000001427 -0.000001096 -0.000000631 4 8 -0.000000655 -0.000000843 -0.000000384 5 7 0.000003262 -0.000000820 0.000000429 6 7 0.000003231 -0.000002583 -0.000000130 7 7 0.000005208 -0.000002048 0.000000436 8 7 -0.000001073 0.000000739 0.000000023 9 7 -0.000003119 -0.000005876 -0.000002517 10 6 0.000004430 -0.000003190 -0.000000163 11 6 0.000004607 -0.000000569 0.000000719 12 6 0.000002253 0.000000459 0.000000587 13 6 0.000000268 0.000000676 0.000000286 14 6 -0.000000703 0.000002329 0.000000582 15 6 -0.000002670 0.000002555 0.000000270 16 6 -0.000000723 0.000002204 0.000000543 17 6 -0.000000393 0.000002557 0.000000730 18 6 -0.000000948 0.000000926 0.000000127 19 6 -0.000002608 -0.000004809 -0.000001933 20 6 -0.000001433 -0.000000511 -0.000000439 21 6 -0.000001001 -0.000000481 -0.000000425 22 6 -0.000001555 -0.000001833 -0.000000843 23 6 -0.000002329 -0.000003280 -0.000001533 24 6 -0.000002710 -0.000003292 -0.000001768 25 6 -0.000002325 -0.000001917 -0.000001090 26 6 0.000000326 0.000000884 0.000000332 27 6 -0.000000603 -0.000000231 -0.000000149 28 6 -0.000000481 -0.000000016 -0.000000166 29 6 0.000000390 0.000001295 0.000000507 30 6 0.000001316 0.000002394 0.000001083 31 6 0.000001301 0.000002169 0.000000924 32 1 0.000004649 -0.000004632 -0.000000515 33 1 0.000004913 0.000000773 0.000001239 34 1 -0.000000903 -0.000000819 -0.000000466 35 1 0.000000034 0.000003436 0.000001109 36 1 -0.000000214 0.000002996 0.000000915 37 1 -0.000000275 0.000000558 0.000000115 38 1 -0.000001077 -0.000001891 -0.000000793 39 1 -0.000003367 -0.000004421 -0.000002083 40 1 -0.000002621 -0.000001935 -0.000001138 41 1 -0.000001314 -0.000001260 -0.000000657 42 1 0.000000435 0.000001409 0.000000527 43 1 0.000002109 0.000003422 0.000001518 44 1 0.000002868 0.000001662 0.000001122 45 1 0.000002105 -0.000000032 0.000000418 46 1 -0.000003367 0.000001397 -0.000000241 47 1 -0.000003327 0.000003711 0.000000499 48 1 -0.000002687 0.000002743 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000026 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= 2.55D-11 DEPred=-5.57D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00251 0.00280 0.00356 0.00679 Eigenvalues --- 0.00931 0.01175 0.01437 0.01691 0.01799 Eigenvalues --- 0.01844 0.01890 0.01945 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02244 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02400 0.02517 Eigenvalues --- 0.02667 0.02784 0.02874 0.03902 0.04604 Eigenvalues --- 0.04945 0.05049 0.05433 0.05473 0.05594 Eigenvalues --- 0.05707 0.05944 0.05989 0.06531 0.06896 Eigenvalues --- 0.07737 0.08193 0.08346 0.09637 0.12913 Eigenvalues --- 0.14910 0.15572 0.15914 0.15943 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16036 Eigenvalues --- 0.16059 0.16113 0.16210 0.16956 0.17661 Eigenvalues --- 0.19036 0.19434 0.21838 0.22054 0.22318 Eigenvalues --- 0.22901 0.22975 0.23379 0.23893 0.24243 Eigenvalues --- 0.24621 0.24838 0.24998 0.25009 0.25093 Eigenvalues --- 0.25424 0.25689 0.25867 0.26520 0.27936 Eigenvalues --- 0.29671 0.30175 0.30930 0.31650 0.32531 Eigenvalues --- 0.33654 0.34657 0.34913 0.34975 0.35064 Eigenvalues --- 0.35209 0.35299 0.35395 0.35868 0.35952 Eigenvalues --- 0.35984 0.36008 0.36045 0.36079 0.36200 Eigenvalues --- 0.36457 0.36506 0.36699 0.37276 0.38786 Eigenvalues --- 0.39513 0.40900 0.41800 0.42920 0.43281 Eigenvalues --- 0.43592 0.44059 0.46156 0.46326 0.47174 Eigenvalues --- 0.47282 0.47511 0.47929 0.48296 0.48499 Eigenvalues --- 0.48895 0.49701 0.50803 0.52236 0.52993 Eigenvalues --- 0.53558 0.54041 0.55076 0.55965 0.60623 Eigenvalues --- 0.63939 0.68520 1.29014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.06616017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11993451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00000 0.00000 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 0.00001 0.00001 1.22899 D6 -0.86698 0.00000 0.00000 0.00001 0.00001 -0.86698 D7 -2.94915 0.00000 0.00000 0.00001 0.00001 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000023 0.000004 NO Predicted change in Energy=-5.780158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901555 8.100710 6.703122 2 9 0 -1.707148 11.025970 3.033186 3 9 0 2.316922 9.183284 -0.078957 4 8 0 1.179271 8.317550 4.484324 5 7 0 1.080560 11.284229 4.983511 6 7 0 2.361949 11.070317 5.345143 7 7 0 2.167741 13.017923 4.215784 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572279 4.011898 12.032574 10 6 0 2.969793 12.137029 4.863603 11 6 0 0.986134 12.441979 4.309046 12 6 0 0.046430 10.312775 5.238647 13 6 0 0.063906 9.133636 4.236211 14 6 0 -1.255961 8.316072 4.393502 15 6 0 -1.256751 7.085930 3.485361 16 6 0 -1.425135 7.892694 5.822011 17 6 0 -2.169902 7.374479 8.070364 18 6 0 -0.876116 7.028292 7.795049 19 6 0 2.818152 4.523513 11.316120 20 6 0 0.069869 6.386679 8.713197 21 6 0 -0.204434 6.282079 10.080704 22 6 0 0.690316 5.670432 10.936742 23 6 0 1.888758 5.153175 10.434657 24 6 0 2.176247 5.255876 9.071119 25 6 0 1.271749 5.867236 8.223105 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219476 9.178813 1.991257 28 6 0 1.313101 9.636223 0.689996 29 6 0 0.414745 10.538061 0.151302 30 6 0 -0.614916 11.000257 0.959058 31 6 0 -0.705589 10.541002 2.257555 32 1 0 4.028907 12.287467 4.991173 33 1 0 0.050751 12.814639 3.926027 34 1 0 1.005184 7.864199 5.326181 35 1 0 -2.084649 8.969936 4.122698 36 1 0 -2.727070 7.230760 8.979688 37 1 0 -1.118442 6.693176 10.485087 38 1 0 0.472221 5.595982 11.992054 39 1 0 3.102170 4.855616 8.684514 40 1 0 1.487672 5.941737 7.167857 41 1 0 1.940038 8.476323 2.378078 42 1 0 0.523900 10.870657 -0.869994 43 1 0 -1.342565 11.711119 0.596720 44 1 0 -0.908183 10.830491 5.204892 45 1 0 0.196274 9.918741 6.241035 46 1 0 -0.403617 6.452333 3.719988 47 1 0 -2.170068 6.510791 3.625976 48 1 0 -1.192568 7.383736 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380436 3.412005 5.618821 3.010002 0.000000 6 N 6.194121 4.680242 5.743152 3.117284 1.348515 7 N 7.487563 4.514553 5.759472 4.810685 2.185650 8 N 2.551247 5.225003 7.395849 2.800232 4.520614 9 N 9.329093 12.572134 13.229072 9.013391 10.429993 10 C 7.358561 5.143798 5.794804 4.235355 2.076258 11 C 6.300186 3.299496 5.625359 4.132667 1.343207 12 C 3.965922 2.906500 5.891333 2.415212 1.441611 13 C 3.993313 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789684 2.436926 3.823270 15 C 3.753551 3.991395 5.465747 2.906720 5.033208 16 C 1.731890 4.204104 7.105635 2.958520 4.299314 17 C 1.712331 6.238645 9.477068 4.996602 5.948136 18 C 2.538659 6.272749 8.765812 4.104596 5.463179 19 C 8.172584 11.461557 12.321221 7.984616 9.424884 20 C 3.975885 7.546081 9.495906 4.779373 6.238434 21 C 4.689343 8.627291 10.862456 6.113694 7.256314 22 C 6.060637 9.843567 11.676113 6.991424 8.191945 23 C 6.749771 10.109502 11.267705 6.776658 8.243664 24 C 6.283674 9.210395 9.958324 5.604150 7.365468 25 C 4.971440 7.900735 9.000711 4.471138 6.314692 26 C 5.202097 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737240 3.611890 2.346640 4.928514 4.934604 30 C 6.828643 2.344278 3.602020 4.779490 4.376243 31 C 5.526334 1.356436 4.054412 3.668097 3.342686 32 H 8.275930 6.190914 6.186523 4.912999 3.114369 33 H 6.216872 2.662088 5.861926 4.670017 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357290 6.088782 3.348068 4.014412 36 H 2.443360 7.127744 10.550510 6.053834 6.848218 37 H 4.411791 8.640052 11.384261 6.627762 7.495380 38 H 6.754911 10.700267 12.727174 8.017035 9.046872 39 H 7.106424 9.650923 9.805292 5.772705 7.688394 40 H 4.913497 7.290528 7.981954 3.597353 5.786132 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894441 43 H 7.263171 2.557091 4.498704 5.743642 5.029682 44 H 3.697287 2.322254 6.405753 3.345378 2.051825 45 H 3.621506 3.890921 6.706739 2.572183 2.056182 46 H 4.225628 4.805106 5.412154 2.562963 5.210230 47 H 3.540020 4.577393 6.403267 3.901181 5.932553 48 H 4.648220 3.725872 4.679935 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683944 0.000000 9 N 9.798363 12.007640 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852414 0.000000 11 C 2.201777 1.317803 5.759602 11.722086 2.082169 12 C 2.438614 3.586647 3.289191 9.914137 3.466210 13 C 3.203351 4.417491 2.956325 9.966151 4.225892 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888339 3.133736 10.287082 6.728805 16 C 4.966557 6.461943 1.301183 8.865992 6.184522 17 C 6.451645 8.094530 2.300774 7.744592 7.705950 18 C 5.729316 7.612614 1.376286 6.844229 7.034457 19 C 8.872504 11.090212 6.465630 1.159209 9.981162 20 C 6.207566 8.282584 2.455602 5.378171 7.503030 21 C 7.206877 9.241001 3.728763 4.819448 8.460159 22 C 7.951043 10.066762 4.867129 3.501042 9.159471 23 C 7.819183 10.030277 5.070980 2.586522 8.998860 24 C 6.908336 9.155530 4.228859 3.502371 8.104516 25 C 6.045101 8.245832 2.849543 4.821491 7.312996 26 C 3.636337 4.166633 4.412749 11.318215 4.269690 27 C 4.016415 4.537235 5.171993 11.535196 4.479400 28 C 4.982680 4.959585 6.514442 12.860444 5.139810 29 C 5.572332 5.073729 7.181166 13.918530 5.593813 30 C 5.301356 4.735021 6.659632 13.747456 5.421057 31 C 4.384423 4.269172 5.337224 12.509211 4.779876 32 H 2.094159 2.144465 6.873710 10.875426 1.077325 33 H 3.224622 2.146377 6.090488 12.474194 3.139906 34 H 3.481430 5.398647 1.973874 8.148982 4.725541 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338271 8.952386 3.340273 7.704738 8.571341 37 H 7.595492 9.492396 4.074234 5.620216 8.828946 38 H 8.815942 10.882572 5.825162 3.481570 9.991895 39 H 7.093788 9.352324 4.862517 3.484591 8.224102 40 H 5.512620 7.697379 2.492324 5.633413 6.774062 41 H 3.963620 4.904605 4.925247 10.761254 4.543016 42 H 6.484306 5.760044 8.249714 14.926871 6.360835 43 H 6.056531 5.208418 7.413729 14.635999 6.081457 44 H 3.281913 3.901859 3.765105 10.638844 4.106363 45 H 2.611301 4.194432 2.693105 8.934771 3.809269 46 H 5.622745 7.068570 2.925814 9.532186 6.708466 47 H 6.654621 7.842654 3.442570 10.482839 7.720391 48 H 5.887556 6.796170 4.133655 11.228709 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891817 2.504385 1.499503 2.477732 17 C 7.056036 4.643742 4.773391 3.903999 4.683947 18 C 6.702851 4.263111 4.240453 3.656937 4.326849 19 C 10.731145 8.839325 8.886181 8.882823 9.191931 20 C 7.543391 5.242831 5.252544 4.913263 5.438671 21 C 8.524896 6.305153 6.508569 6.130832 6.726968 22 C 9.479858 7.377955 7.568572 7.321298 7.830567 23 C 9.563707 7.550772 7.589129 7.509243 7.869084 24 C 8.702516 6.692996 6.547927 6.559341 6.807001 25 C 7.656937 5.492833 5.293730 5.201152 5.506791 26 C 3.283845 2.527462 1.516873 2.516005 3.004835 27 C 4.009346 3.634206 2.525313 3.555684 3.569902 28 C 4.590937 4.769948 3.793247 4.696684 4.574079 29 C 4.608495 5.105633 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567142 33 H 1.077275 2.825299 3.694072 4.707774 5.892525 34 H 4.689456 2.631044 1.919768 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922095 5.584488 5.823320 4.937121 5.689503 37 H 8.696060 6.479472 6.811919 6.305562 7.012100 38 H 10.303416 8.248511 8.534331 8.253696 8.807560 39 H 9.009730 7.140877 6.878946 7.027151 7.141826 40 H 7.118812 4.990491 4.561784 4.567497 4.733055 41 H 4.512760 3.891164 2.721137 3.781801 3.657694 42 H 5.431866 6.152618 5.413148 6.115407 6.038543 43 H 4.442788 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844453 4.210681 46 H 6.176914 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265300 6.738287 27 C 4.829363 7.190206 6.534543 10.544224 7.368996 28 C 6.072513 8.468568 7.878817 11.887788 8.745109 29 C 6.522275 8.910680 8.509506 12.907530 9.521501 30 C 5.827668 8.132339 7.910469 12.688692 9.048796 31 C 4.498514 6.779369 6.559882 11.431733 7.715896 32 H 7.053432 8.487880 7.718802 10.087114 8.021643 33 H 5.477092 7.190422 7.022124 11.446168 8.014739 34 H 2.480546 4.225108 3.214551 7.094110 3.811792 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720410 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581444 2.143879 41 H 4.850328 7.106883 6.274639 9.812460 6.928050 42 H 7.579574 9.970449 9.581586 13.930227 10.590079 43 H 6.472314 8.680224 8.600139 13.560191 9.809273 44 H 3.046101 4.663356 4.600724 9.539951 5.745630 45 H 2.628577 3.926641 3.452488 7.857431 4.313123 46 H 2.745294 4.784965 4.142597 8.473568 5.016038 47 H 2.699472 4.527532 4.395827 9.379228 5.559905 48 H 3.427650 5.714225 5.375809 10.151163 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005372 7.893696 6.682502 27 C 8.709635 9.623433 9.377884 8.150417 7.057281 28 C 10.086555 11.005052 10.741858 9.496088 8.423462 29 C 10.820804 11.836194 11.701158 10.515109 9.365099 30 C 10.277846 11.387048 11.412437 10.324439 9.092513 31 C 8.921392 10.049840 10.130365 9.091875 7.832097 32 H 8.938075 9.501639 9.225501 8.337961 7.698485 33 H 8.978836 10.029898 10.219518 9.387471 8.259668 34 H 5.154781 6.032425 5.850374 4.711613 3.528610 35 H 6.801295 8.063396 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266798 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291194 9.093160 8.715182 7.431276 6.435704 42 H 11.895516 12.902289 12.741569 11.536107 10.405670 43 H 10.987072 12.146545 12.256960 11.219075 9.957276 44 H 6.704988 7.876263 8.210069 7.452366 6.204484 45 H 5.303672 6.351525 6.569747 5.802756 4.636803 46 H 6.366111 7.340953 7.213152 6.059852 4.840171 47 H 6.751262 7.895271 8.042097 7.079184 5.778743 48 H 7.782359 8.869577 8.853190 7.735881 6.466292 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153516 5.153265 5.736272 6.288636 6.283308 33 H 3.376222 4.281179 4.708265 4.423104 3.540904 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235172 8.258832 9.530385 9.937286 9.110478 37 H 8.322758 9.153655 10.512742 11.131978 10.466600 38 H 10.034769 10.649460 12.031922 12.830856 12.333493 39 H 8.112821 8.187445 9.485109 10.598497 10.547797 40 H 5.856744 6.111283 7.459382 8.456324 8.280017 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613397 4.718594 5.486203 5.324566 47 H 3.996694 4.612987 5.524561 5.913842 5.448509 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739186 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368466 5.232421 0.000000 35 H 2.801574 7.009696 4.402312 3.495439 0.000000 36 H 7.760874 9.333904 8.027171 5.261091 5.198825 37 H 9.092222 9.379466 9.047684 5.700473 6.826213 38 H 10.981845 10.316895 10.832702 7.061353 8.935765 39 H 9.387675 8.350570 9.762193 4.972657 8.039956 40 H 7.076347 7.173850 7.733756 2.705628 5.586095 41 H 3.358089 5.071140 4.978608 3.152770 4.414234 42 H 3.376666 6.974647 5.196610 6.903841 5.945103 43 H 2.129151 6.963915 3.774039 6.532880 4.527394 44 H 2.968442 5.152021 2.547919 3.531936 2.452933 45 H 4.131426 4.675692 3.710346 2.390070 3.254258 46 H 4.352828 7.437202 6.381837 2.560848 3.053911 47 H 4.501097 8.582601 6.690333 3.847679 2.510263 48 H 3.199827 7.603756 5.766091 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846327 10.142947 7.364183 5.437898 42 H 10.992447 12.210098 13.901696 11.580882 9.477877 43 H 9.605447 11.090977 13.059172 11.496347 9.191074 44 H 5.524083 6.711337 8.681657 7.993112 5.787337 45 H 4.824044 5.490421 7.199764 6.328511 4.282904 46 H 5.802484 6.807021 8.362266 6.283833 3.965536 47 H 5.430547 6.941656 8.820988 7.491656 5.123261 48 H 6.718711 8.074665 9.859143 7.989105 5.622490 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374904 6.438153 6.187993 4.650570 4.327994 47 H 4.723720 6.817598 6.074912 4.769186 4.904307 48 H 3.318259 5.105217 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190622517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792195436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000005 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000003781 0.000001208 2 9 0.000002209 0.000003282 0.000001502 3 9 -0.000001417 -0.000001099 -0.000000642 4 8 -0.000000664 -0.000000826 -0.000000410 5 7 0.000003463 -0.000000877 0.000000371 6 7 0.000003236 -0.000002556 -0.000000141 7 7 0.000005315 -0.000002025 0.000000385 8 7 -0.000001152 0.000000792 0.000000029 9 7 -0.000003141 -0.000005841 -0.000002526 10 6 0.000004338 -0.000003290 -0.000000120 11 6 0.000004526 -0.000000457 0.000000832 12 6 0.000002167 0.000000364 0.000000563 13 6 0.000000291 0.000000648 0.000000263 14 6 -0.000000683 0.000002340 0.000000608 15 6 -0.000002651 0.000002576 0.000000295 16 6 -0.000000577 0.000002133 0.000000588 17 6 -0.000000429 0.000002546 0.000000726 18 6 -0.000000976 0.000000950 0.000000053 19 6 -0.000002724 -0.000004754 -0.000002057 20 6 -0.000001402 -0.000000513 -0.000000456 21 6 -0.000000987 -0.000000550 -0.000000342 22 6 -0.000001373 -0.000001914 -0.000000924 23 6 -0.000002327 -0.000003267 -0.000001548 24 6 -0.000002721 -0.000003311 -0.000001532 25 6 -0.000002264 -0.000001916 -0.000001065 26 6 0.000000359 0.000000864 0.000000381 27 6 -0.000000524 -0.000000246 -0.000000250 28 6 -0.000000573 0.000000001 -0.000000052 29 6 0.000000458 0.000001269 0.000000474 30 6 0.000001373 0.000002397 0.000000976 31 6 0.000001232 0.000002205 0.000000973 32 1 0.000004641 -0.000004614 -0.000000541 33 1 0.000004855 0.000000771 0.000001240 34 1 -0.000000912 -0.000000827 -0.000000439 35 1 0.000000012 0.000003483 0.000001100 36 1 -0.000000223 0.000003036 0.000000915 37 1 -0.000000311 0.000000542 0.000000122 38 1 -0.000001093 -0.000001891 -0.000000830 39 1 -0.000003400 -0.000004381 -0.000002087 40 1 -0.000002611 -0.000001919 -0.000001149 41 1 -0.000001333 -0.000001251 -0.000000679 42 1 0.000000417 0.000001411 0.000000551 43 1 0.000002101 0.000003431 0.000001524 44 1 0.000002829 0.000001680 0.000001098 45 1 0.000002127 -0.000000024 0.000000424 46 1 -0.000003371 0.000001405 -0.000000234 47 1 -0.000003345 0.000003686 0.000000498 48 1 -0.000002707 0.000002758 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000027 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= -3.73D-11 DEPred=-5.78D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00169 0.00239 0.00301 0.00357 0.00684 Eigenvalues --- 0.00932 0.01177 0.01439 0.01692 0.01799 Eigenvalues --- 0.01845 0.01896 0.01944 0.02116 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02245 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02403 0.02529 Eigenvalues --- 0.02687 0.02780 0.02874 0.03903 0.04605 Eigenvalues --- 0.04976 0.05069 0.05442 0.05489 0.05594 Eigenvalues --- 0.05708 0.05941 0.06025 0.06534 0.06937 Eigenvalues --- 0.07738 0.08155 0.08351 0.09648 0.12919 Eigenvalues --- 0.15016 0.15558 0.15916 0.15943 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16015 0.16037 Eigenvalues --- 0.16058 0.16112 0.16212 0.16950 0.17667 Eigenvalues --- 0.19035 0.19448 0.21893 0.22059 0.22287 Eigenvalues --- 0.22883 0.22975 0.23399 0.23894 0.24246 Eigenvalues --- 0.24621 0.24832 0.25002 0.25016 0.25107 Eigenvalues --- 0.25401 0.25689 0.25868 0.26599 0.27931 Eigenvalues --- 0.29667 0.30186 0.30922 0.31794 0.32502 Eigenvalues --- 0.33649 0.34670 0.34911 0.34975 0.35063 Eigenvalues --- 0.35205 0.35287 0.35395 0.35869 0.35952 Eigenvalues --- 0.35985 0.36008 0.36043 0.36080 0.36205 Eigenvalues --- 0.36455 0.36507 0.36688 0.37268 0.38779 Eigenvalues --- 0.39500 0.40947 0.41808 0.42928 0.43274 Eigenvalues --- 0.43633 0.44107 0.46159 0.46321 0.47199 Eigenvalues --- 0.47275 0.47504 0.47952 0.48294 0.48515 Eigenvalues --- 0.48894 0.49784 0.50790 0.52213 0.53046 Eigenvalues --- 0.53555 0.54061 0.55103 0.55943 0.60610 Eigenvalues --- 0.64014 0.68515 1.29053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.89489249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69177985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.652104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100664 6.703105 2 9 0 -1.707131 11.025990 3.033208 3 9 0 2.316895 9.183276 -0.078976 4 8 0 1.179263 8.317523 4.484306 5 7 0 1.080587 11.284206 4.983507 6 7 0 2.361982 11.070273 5.345105 7 7 0 2.167768 13.017904 4.215789 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572293 4.011964 12.032604 10 6 0 2.969826 12.136988 4.863570 11 6 0 0.986156 12.441972 4.309070 12 6 0 0.046452 10.312758 5.238650 13 6 0 0.063907 9.133625 4.236207 14 6 0 -1.255968 8.316076 4.393501 15 6 0 -1.256781 7.085941 3.485351 16 6 0 -1.425140 7.892688 5.822008 17 6 0 -2.169921 7.374437 8.070349 18 6 0 -0.876125 7.028279 7.795045 19 6 0 2.818162 4.523564 11.316143 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204470 6.282028 10.080695 22 6 0 0.690284 5.670398 10.936740 23 6 0 1.888764 5.153209 10.434672 24 6 0 2.176283 5.255960 9.071146 25 6 0 1.271780 5.867304 8.223125 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219462 9.178803 1.991245 28 6 0 1.313084 9.636223 0.689987 29 6 0 0.414737 10.538076 0.151306 30 6 0 -0.614914 11.000280 0.959072 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028945 12.287412 4.991116 33 1 0 0.050767 12.814649 3.926082 34 1 0 1.005181 7.864180 5.326169 35 1 0 -2.084651 8.969952 4.122709 36 1 0 -2.727095 7.230705 8.979666 37 1 0 -1.118508 6.693070 10.485066 38 1 0 0.472164 5.595908 11.992044 39 1 0 3.102235 4.855753 8.684553 40 1 0 1.487729 5.941843 7.167884 41 1 0 1.940018 8.476301 2.378056 42 1 0 0.523888 10.870679 -0.869988 43 1 0 -1.342556 11.711153 0.596745 44 1 0 -0.908157 10.830483 5.204909 45 1 0 0.196304 9.918717 6.241035 46 1 0 -0.403650 6.452333 3.719963 47 1 0 -2.170102 6.510810 3.625971 48 1 0 -1.192607 7.383755 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842765 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781974 0.000000 5 N 5.380480 3.411996 5.618817 3.010007 0.000000 6 N 6.194172 4.680225 5.743122 3.117279 1.348515 7 N 7.487604 4.514539 5.759480 4.810699 2.185649 8 N 2.551247 5.224996 7.395854 2.800230 4.520599 9 N 9.329094 12.572112 13.229092 9.013392 10.429951 10 C 7.358610 5.143779 5.794781 4.235359 2.076258 11 C 6.300222 3.299489 5.625381 4.132683 1.343207 12 C 3.965961 2.906498 5.891332 2.415214 1.441611 13 C 3.993329 2.857417 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789684 2.436924 3.823270 15 C 3.753526 3.991395 5.465747 2.906719 5.033208 16 C 1.731891 4.204106 7.105636 2.958521 4.299319 17 C 1.712331 6.238653 9.477073 4.996614 5.948166 18 C 2.538659 6.272747 8.765820 4.104602 5.463184 19 C 8.172585 11.461537 12.321239 7.984617 9.424846 20 C 3.975885 7.546072 9.495917 4.779378 6.238423 21 C 4.689341 8.627296 10.862479 6.113716 7.256340 22 C 6.060636 9.843566 11.676137 6.991443 8.191957 23 C 6.749772 10.109485 11.267721 6.776661 8.243632 24 C 6.283677 9.210366 9.958329 5.604134 7.365398 25 C 4.971443 7.900708 9.000712 4.471118 6.314626 26 C 5.202108 2.364524 3.614915 2.348164 2.873060 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501925 4.067412 1.343168 4.019171 4.604804 29 C 7.737246 3.611890 2.346640 4.928514 4.934596 30 C 6.828653 2.344278 3.602020 4.779490 4.376233 31 C 5.526347 1.356436 4.054412 3.668097 3.342677 32 H 8.275981 6.190893 6.186486 4.912999 3.114369 33 H 6.216899 2.662091 5.861970 4.670038 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437976 35 H 2.842793 2.357292 6.088782 3.348067 4.014408 36 H 2.443359 7.127754 10.550515 6.053848 6.848255 37 H 4.411788 8.640073 11.384292 6.627799 7.495445 38 H 6.754908 10.700273 12.727205 8.017063 9.046905 39 H 7.106427 9.650882 9.805288 5.772672 7.688290 40 H 4.913503 7.290489 7.981942 3.597304 5.786027 41 H 6.502935 4.497981 2.584349 2.245050 3.925726 42 H 8.761194 4.498501 2.586097 5.967964 5.894432 43 H 7.263181 2.557091 4.498704 5.743642 5.029671 44 H 3.697325 2.322254 6.405754 3.345379 2.051825 45 H 3.621557 3.890921 6.706737 2.572183 2.056183 46 H 4.225607 4.805105 5.412149 2.562961 5.210230 47 H 3.539978 4.577396 6.403268 3.901179 5.932553 48 H 4.648195 3.725870 4.679938 3.267338 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842636 6.683932 0.000000 9 N 9.798328 12.007591 7.607376 0.000000 10 C 1.318799 1.356072 6.144568 10.852375 0.000000 11 C 2.201777 1.317803 5.759587 11.722035 2.082169 12 C 2.438614 3.586648 3.289173 9.914099 3.466210 13 C 3.203343 4.417496 2.956319 9.966142 4.225888 14 C 4.645505 5.818998 2.463981 10.009664 5.716438 15 C 5.694649 6.888342 3.133754 10.287120 6.728801 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451689 8.094559 2.300774 7.744593 7.705992 18 C 5.729333 7.612619 1.376286 6.844230 7.034471 19 C 8.872474 11.090170 6.465632 1.159209 9.981129 20 C 6.207568 8.282574 2.455603 5.378172 7.503030 21 C 7.206926 9.241031 3.728766 4.819448 8.460207 22 C 7.951076 10.066777 4.867132 3.501042 9.159503 23 C 7.819161 10.030243 5.070982 2.586522 8.998836 24 C 6.908263 9.155454 4.228859 3.502372 8.104440 25 C 6.045033 8.245763 2.849542 4.821491 7.312927 26 C 3.636316 4.166635 4.412747 11.318211 4.269675 27 C 4.016390 4.537243 5.171995 11.535205 4.479384 28 C 4.982651 4.959590 6.514445 12.860454 5.139787 29 C 5.572302 5.073725 7.181167 13.918533 5.593785 30 C 5.301329 4.735011 6.659631 13.747449 5.421029 31 C 4.384400 4.269164 5.337220 12.509200 4.779855 32 H 2.094159 2.144465 6.873705 10.875391 1.077325 33 H 3.224622 2.146377 6.090471 12.474138 3.139906 34 H 3.481422 5.398650 1.973874 8.148982 4.725538 35 H 5.067360 5.871766 3.315076 10.915544 6.010551 36 H 7.338325 8.952423 3.340273 7.704740 8.571392 37 H 7.595585 9.492469 4.074240 5.620215 8.829039 38 H 8.816001 10.882612 5.825166 3.481569 9.991956 39 H 7.093670 9.352208 4.862516 3.484592 8.223979 40 H 5.512498 7.697269 2.492322 5.633413 6.773942 41 H 3.963600 4.904619 4.925251 10.761270 4.543007 42 H 6.484274 5.760039 8.249716 14.926876 6.360805 43 H 6.056505 5.208402 7.413726 14.635987 6.081428 44 H 3.281915 3.901856 3.765084 10.638800 4.106363 45 H 2.611308 4.194431 2.693085 8.934725 3.809272 46 H 5.622737 7.068575 2.925840 9.532236 6.708463 47 H 6.654615 7.842657 3.442589 10.482883 7.720387 48 H 5.887545 6.796174 4.133672 11.228750 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435260 1.547757 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477732 17 C 7.056057 4.643765 4.773403 3.903998 4.683937 18 C 6.702849 4.263110 4.240456 3.656939 4.326857 19 C 10.731100 8.839291 8.886173 8.882829 9.191966 20 C 7.543374 5.242816 5.252542 4.913266 5.438690 21 C 8.524913 6.305168 6.508584 6.130838 6.726976 22 C 9.479861 7.377957 7.568582 7.321303 7.830583 23 C 9.563669 7.550742 7.589123 7.509248 7.869115 24 C 8.702444 6.692937 6.547904 6.559346 6.807045 25 C 7.656870 5.492775 5.293706 5.201155 5.506832 26 C 3.283858 2.527461 1.516873 2.516005 3.004834 27 C 4.009366 3.634205 2.525313 3.555684 3.569902 28 C 4.590955 4.769947 3.793247 4.696684 4.574079 29 C 4.608508 5.105632 4.333819 5.071959 5.082033 30 C 3.983012 4.384618 3.832076 4.405815 4.702778 31 C 3.268682 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637692 7.567134 33 H 1.077275 2.825299 3.694088 4.707781 5.892539 34 H 4.689459 2.631036 1.919766 2.487343 3.018400 35 H 4.638912 2.755005 2.157770 1.089770 2.154319 36 H 7.922121 5.584516 5.823333 4.937120 5.689489 37 H 8.696115 6.479518 6.811949 6.305569 7.012096 38 H 10.303439 8.248529 8.534349 8.253702 8.807569 39 H 9.009626 7.140795 6.878910 7.027154 7.141881 40 H 7.118712 4.990402 4.561740 4.567500 4.733112 41 H 4.512783 3.891165 2.721138 3.781801 3.657693 42 H 5.431878 6.152616 5.413148 6.115408 6.038543 43 H 4.442786 5.043028 4.676267 5.094056 5.453805 44 H 2.643453 1.086488 2.182342 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844456 4.210685 46 H 6.176923 4.172754 2.770279 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804643 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835227 6.192206 5.724858 10.265297 6.738288 27 C 4.829364 7.190213 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887798 8.745116 29 C 6.522277 8.910685 8.509510 12.907533 9.521504 30 C 5.827670 8.132345 7.910470 12.688687 9.048795 31 C 4.498516 6.779376 6.559883 11.431724 7.715893 32 H 7.053441 8.487929 7.718822 10.087086 8.021649 33 H 5.477092 7.190432 7.022114 11.446116 8.014714 34 H 2.480550 4.225121 3.214559 7.094111 3.811797 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274647 9.812475 6.928061 42 H 7.579575 9.970453 9.581590 13.930232 10.590083 43 H 6.472316 8.680230 8.600139 13.560181 9.809269 44 H 3.046100 4.663373 4.600716 9.539909 5.745608 45 H 2.628585 3.926674 3.452490 7.857388 4.313104 46 H 2.745297 4.784960 4.142612 8.473616 5.016067 47 H 2.699469 4.527510 4.395831 9.379269 5.559924 48 H 3.427649 5.714215 5.375817 10.151201 6.475861 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893680 6.682485 27 C 8.709655 9.623452 9.377891 8.150411 7.057272 28 C 10.086575 11.005071 10.741867 9.496085 8.423456 29 C 10.820820 11.836208 11.701162 10.515101 9.365090 30 C 10.277858 11.387056 11.412433 10.324423 9.092497 31 C 8.921403 10.049847 10.130358 9.091855 7.832077 32 H 8.938135 9.501683 9.225483 8.337884 7.698417 33 H 8.978839 10.029887 10.219474 9.387400 8.259604 34 H 5.154802 6.032442 5.850375 4.711597 3.528590 35 H 6.801295 8.063395 8.378331 7.512411 6.140478 36 H 2.911338 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291219 9.093184 8.715196 7.431276 6.435700 42 H 11.895532 12.902304 12.741574 11.536101 10.405662 43 H 10.987081 12.146549 12.256952 11.219056 9.957258 44 H 6.704991 7.876255 8.210033 7.452306 6.204426 45 H 5.303689 6.351526 6.569710 5.802685 4.636732 46 H 6.366128 7.340980 7.213197 6.059911 4.840226 47 H 6.751261 7.895281 8.042132 7.079240 5.778796 48 H 7.782369 8.869595 8.853223 7.735925 6.466332 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153495 5.153239 5.736237 6.288596 6.283272 33 H 3.376252 4.281217 4.708306 4.423143 3.540934 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937502 4.875664 4.947524 4.036205 36 H 7.235181 8.258840 9.530390 9.937292 9.110484 37 H 8.322787 9.153686 10.512771 11.132004 10.466624 38 H 10.034789 10.649487 12.031948 12.830877 12.333508 39 H 8.112792 8.187428 9.485095 10.598479 10.547770 40 H 5.856711 6.111258 7.459363 8.456302 8.279990 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359960 3.613392 4.718589 5.486198 5.324562 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664251 3.040059 3.796818 4.215800 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739159 0.000000 33 H 2.919832 4.151888 0.000000 34 H 4.416840 5.368463 5.232427 0.000000 35 H 2.801575 7.009688 4.402314 3.495441 0.000000 36 H 7.760882 9.333965 8.027183 5.261104 5.198822 37 H 9.092246 9.379575 9.047719 5.700507 6.826215 38 H 10.981859 10.316972 10.832707 7.061378 8.935765 39 H 9.387643 8.350439 9.762097 4.972627 8.039953 40 H 7.076314 7.173726 7.733667 2.705577 5.586093 41 H 3.358089 5.071121 4.978646 3.152773 4.414234 42 H 3.376667 6.974604 5.196648 6.903842 5.945104 43 H 2.129151 6.963877 3.774061 6.532880 4.527395 44 H 2.968443 5.152022 2.547911 3.531929 2.452930 45 H 4.131425 4.675698 3.710338 2.390060 3.254261 46 H 4.352825 7.437195 6.381852 2.560862 3.053911 47 H 4.501100 8.582595 6.690344 3.847688 2.510265 48 H 3.199827 7.603744 5.766110 3.659112 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180141 8.846361 10.142979 7.364172 5.437876 42 H 10.992452 12.210125 13.901717 11.580866 9.477859 43 H 9.605453 11.090999 13.059183 11.496317 9.191046 44 H 5.524104 6.711371 8.681662 7.993033 5.787257 45 H 4.824083 5.490477 7.199783 6.328414 4.282798 46 H 5.802476 6.807025 8.362286 6.283904 3.965612 47 H 5.430520 6.941633 8.820986 7.491729 5.123339 48 H 6.718697 8.074663 9.859155 7.989160 5.622544 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181935 6.118735 1.767684 0.000000 46 H 3.374898 6.438149 6.187990 4.650568 4.327998 47 H 4.723720 6.817601 6.074916 4.769185 4.904311 48 H 3.318263 5.105218 4.706134 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190173102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791746085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000011 -0.000019 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2407 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3434. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000002 0.000004009 0.000001284 2 9 0.000002215 0.000003242 0.000001502 3 9 -0.000001477 -0.000001085 -0.000000599 4 8 -0.000000577 -0.000000874 -0.000000350 5 7 0.000002983 -0.000000837 0.000000704 6 7 0.000003320 -0.000002654 -0.000000337 7 7 0.000005162 -0.000002035 0.000000589 8 7 -0.000001041 0.000000764 0.000000030 9 7 -0.000003075 -0.000005932 -0.000002487 10 6 0.000004441 -0.000003048 -0.000000133 11 6 0.000004728 -0.000000771 0.000000371 12 6 0.000002244 0.000000555 0.000000632 13 6 0.000000214 0.000000774 0.000000385 14 6 -0.000000635 0.000002337 0.000000545 15 6 -0.000002679 0.000002528 0.000000250 16 6 -0.000000855 0.000002118 0.000000556 17 6 -0.000000389 0.000002457 0.000000709 18 6 -0.000000954 0.000000995 0.000000145 19 6 -0.000002786 -0.000004655 -0.000002085 20 6 -0.000001471 -0.000000491 -0.000000443 21 6 -0.000000966 -0.000000488 -0.000000338 22 6 -0.000001536 -0.000001837 -0.000000859 23 6 -0.000002250 -0.000003334 -0.000001449 24 6 -0.000002772 -0.000003272 -0.000001774 25 6 -0.000002216 -0.000002007 -0.000001092 26 6 0.000000344 0.000000867 0.000000339 27 6 -0.000000592 -0.000000267 -0.000000114 28 6 -0.000000472 0.000000034 -0.000000331 29 6 0.000000421 0.000001264 0.000000559 30 6 0.000001317 0.000002391 0.000001123 31 6 0.000001294 0.000002177 0.000000808 32 1 0.000004653 -0.000004648 -0.000000505 33 1 0.000004948 0.000000821 0.000001263 34 1 -0.000000906 -0.000000816 -0.000000501 35 1 0.000000016 0.000003419 0.000001102 36 1 -0.000000215 0.000002945 0.000000916 37 1 -0.000000277 0.000000569 0.000000114 38 1 -0.000001089 -0.000001879 -0.000000813 39 1 -0.000003366 -0.000004420 -0.000002093 40 1 -0.000002623 -0.000001936 -0.000001140 41 1 -0.000001323 -0.000001254 -0.000000626 42 1 0.000000445 0.000001402 0.000000533 43 1 0.000002103 0.000003423 0.000001525 44 1 0.000002926 0.000001633 0.000001146 45 1 0.000002112 -0.000000060 0.000000391 46 1 -0.000003369 0.000001412 -0.000000246 47 1 -0.000003310 0.000003737 0.000000506 48 1 -0.000002662 0.000002722 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000002043 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 0.000000046 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= 6.82D-12 DEPred=-1.65D-11 R=-4.13D-01 Trust test=-4.13D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00207 0.00256 0.00286 0.00358 0.00679 Eigenvalues --- 0.00932 0.01177 0.01440 0.01691 0.01800 Eigenvalues --- 0.01841 0.01891 0.01945 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02244 Eigenvalues --- 0.02253 0.02262 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02403 0.02513 Eigenvalues --- 0.02667 0.02787 0.02873 0.03906 0.04601 Eigenvalues --- 0.04928 0.05043 0.05425 0.05478 0.05591 Eigenvalues --- 0.05707 0.05972 0.06028 0.06534 0.06911 Eigenvalues --- 0.07728 0.08194 0.08343 0.09642 0.12915 Eigenvalues --- 0.14874 0.15563 0.15914 0.15943 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16017 0.16037 Eigenvalues --- 0.16057 0.16115 0.16211 0.16953 0.17668 Eigenvalues --- 0.19031 0.19446 0.21865 0.22056 0.22317 Eigenvalues --- 0.22894 0.22974 0.23368 0.23893 0.24243 Eigenvalues --- 0.24622 0.24838 0.25003 0.25020 0.25108 Eigenvalues --- 0.25403 0.25698 0.25871 0.26561 0.27947 Eigenvalues --- 0.29664 0.30171 0.30928 0.31698 0.32532 Eigenvalues --- 0.33657 0.34659 0.34900 0.34975 0.35064 Eigenvalues --- 0.35208 0.35308 0.35396 0.35869 0.35952 Eigenvalues --- 0.35983 0.36009 0.36044 0.36079 0.36199 Eigenvalues --- 0.36457 0.36507 0.36696 0.37276 0.38779 Eigenvalues --- 0.39513 0.40922 0.41789 0.42919 0.43262 Eigenvalues --- 0.43611 0.44082 0.46155 0.46325 0.47192 Eigenvalues --- 0.47276 0.47518 0.47963 0.48296 0.48486 Eigenvalues --- 0.48899 0.49733 0.50807 0.52226 0.53011 Eigenvalues --- 0.53552 0.54066 0.55072 0.55964 0.60622 Eigenvalues --- 0.63941 0.68519 1.29004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.29785772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07034834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000043 0.000004 NO Predicted change in Energy=-2.249235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100708 6.703122 2 9 0 -1.707147 11.025971 3.033187 3 9 0 2.316920 9.183282 -0.078958 4 8 0 1.179271 8.317550 4.484324 5 7 0 1.080561 11.284228 4.983511 6 7 0 2.361950 11.070316 5.345141 7 7 0 2.167742 13.017923 4.215784 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572279 4.011900 12.032575 10 6 0 2.969794 12.137028 4.863600 11 6 0 0.986135 12.441979 4.309047 12 6 0 0.046431 10.312774 5.238647 13 6 0 0.063907 9.133636 4.236212 14 6 0 -1.255961 8.316072 4.393502 15 6 0 -1.256751 7.085931 3.485361 16 6 0 -1.425135 7.892694 5.822011 17 6 0 -2.169903 7.374477 8.070364 18 6 0 -0.876116 7.028291 7.795049 19 6 0 2.818152 4.523514 11.316121 20 6 0 0.069869 6.386679 8.713198 21 6 0 -0.204436 6.282076 10.080703 22 6 0 0.690314 5.670430 10.936742 23 6 0 1.888758 5.153176 10.434657 24 6 0 2.176248 5.255879 9.071120 25 6 0 1.271750 5.867239 8.223106 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219475 9.178812 1.991256 28 6 0 1.313100 9.636223 0.689996 29 6 0 0.414745 10.538062 0.151302 30 6 0 -0.614916 11.000258 0.959059 31 6 0 -0.705588 10.541002 2.257555 32 1 0 4.028908 12.287466 4.991169 33 1 0 0.050751 12.814640 3.926030 34 1 0 1.005184 7.864199 5.326181 35 1 0 -2.084649 8.969937 4.122699 36 1 0 -2.727072 7.230757 8.979687 37 1 0 -1.118445 6.693171 10.485086 38 1 0 0.472218 5.595979 11.992053 39 1 0 3.102173 4.855622 8.684515 40 1 0 1.487674 5.941741 7.167858 41 1 0 1.940037 8.476321 2.378078 42 1 0 0.523899 10.870658 -0.869994 43 1 0 -1.342565 11.711121 0.596722 44 1 0 -0.908182 10.830491 5.204893 45 1 0 0.196276 9.918740 6.241035 46 1 0 -0.403618 6.452333 3.719988 47 1 0 -2.170069 6.510792 3.625976 48 1 0 -1.192568 7.383736 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380438 3.412004 5.618821 3.010002 0.000000 6 N 6.194124 4.680240 5.743150 3.117283 1.348515 7 N 7.487565 4.514551 5.759473 4.810686 2.185650 8 N 2.551247 5.225003 7.395849 2.800232 4.520613 9 N 9.329093 12.572133 13.229073 9.013391 10.429992 10 C 7.358564 5.143796 5.794803 4.235356 2.076258 11 C 6.300188 3.299494 5.625361 4.132668 1.343207 12 C 3.965923 2.906500 5.891333 2.415212 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753551 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238646 9.477068 4.996603 5.948137 18 C 2.538659 6.272750 8.765812 4.104596 5.463180 19 C 8.172584 11.461556 12.321222 7.984616 9.424884 20 C 3.975885 7.546081 9.495906 4.779373 6.238434 21 C 4.689343 8.627292 10.862456 6.113695 7.256316 22 C 6.060637 9.843567 11.676114 6.991425 8.191947 23 C 6.749771 10.109501 11.267706 6.776658 8.243663 24 C 6.283674 9.210394 9.958324 5.604150 7.365465 25 C 4.971440 7.900735 9.000711 4.471138 6.314690 26 C 5.202097 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737240 3.611890 2.346640 4.928514 4.934604 30 C 6.828644 2.344278 3.602020 4.779490 4.376242 31 C 5.526334 1.356437 4.054412 3.668097 3.342685 32 H 8.275932 6.190912 6.186522 4.912999 3.114369 33 H 6.216873 2.662087 5.861929 4.670018 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127745 10.550510 6.053835 6.848220 37 H 4.411791 8.640053 11.384262 6.627764 7.495383 38 H 6.754910 10.700268 12.727175 8.017037 9.046874 39 H 7.106424 9.650921 9.805292 5.772704 7.688390 40 H 4.913497 7.290526 7.981954 3.597351 5.786129 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894440 43 H 7.263171 2.557091 4.498704 5.743642 5.029681 44 H 3.697288 2.322254 6.405753 3.345378 2.051825 45 H 3.621509 3.890921 6.706739 2.572183 2.056182 46 H 4.225627 4.805107 5.412154 2.562963 5.210229 47 H 3.540019 4.577394 6.403266 3.901181 5.932553 48 H 4.648219 3.725873 4.679933 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683944 0.000000 9 N 9.798362 12.007640 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852414 0.000000 11 C 2.201777 1.317803 5.759602 11.722085 2.082169 12 C 2.438614 3.586647 3.289190 9.914135 3.466210 13 C 3.203351 4.417491 2.956325 9.966150 4.225892 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888338 3.133736 10.287083 6.728805 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451648 8.094531 2.300774 7.744592 7.705953 18 C 5.729318 7.612615 1.376286 6.844229 7.034459 19 C 8.872504 11.090212 6.465630 1.159209 9.981163 20 C 6.207568 8.282584 2.455602 5.378171 7.503031 21 C 7.206880 9.241003 3.728763 4.819448 8.460163 22 C 7.951046 10.066763 4.867129 3.501042 9.159474 23 C 7.819183 10.030277 5.070980 2.586522 8.998861 24 C 6.908334 9.155528 4.228859 3.502371 8.104514 25 C 6.045100 8.245831 2.849543 4.821491 7.312995 26 C 3.636336 4.166632 4.412749 11.318214 4.269689 27 C 4.016413 4.537236 5.171993 11.535197 4.479399 28 C 4.982679 4.959586 6.514442 12.860444 5.139809 29 C 5.572330 5.073729 7.181166 13.918530 5.593811 30 C 5.301354 4.735020 6.659632 13.747455 5.421055 31 C 4.384421 4.269171 5.337224 12.509210 4.779875 32 H 2.094159 2.144465 6.873711 10.875427 1.077325 33 H 3.224622 2.146377 6.090488 12.474192 3.139906 34 H 3.481431 5.398648 1.973874 8.148982 4.725542 35 H 5.067366 5.871771 3.315077 10.915545 6.010557 36 H 7.338275 8.952389 3.340273 7.704738 8.571344 37 H 7.595497 9.492400 4.074235 5.620216 8.828951 38 H 8.815945 10.882575 5.825162 3.481570 9.991899 39 H 7.093784 9.352320 4.862517 3.484591 8.224098 40 H 5.512616 7.697375 2.492324 5.633413 6.774058 41 H 3.963620 4.904606 4.925247 10.761255 4.543016 42 H 6.484304 5.760044 8.249714 14.926871 6.360833 43 H 6.056529 5.208416 7.413729 14.635998 6.081454 44 H 3.281913 3.901859 3.765105 10.638842 4.106363 45 H 2.611302 4.194432 2.693105 8.934769 3.809269 46 H 5.622744 7.068570 2.925814 9.532186 6.708466 47 H 6.654621 7.842654 3.442570 10.482840 7.720391 48 H 5.887555 6.796170 4.133655 11.228709 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643743 4.773392 3.903999 4.683947 18 C 6.702851 4.263111 4.240454 3.656937 4.326849 19 C 10.731144 8.839324 8.886180 8.882823 9.191932 20 C 7.543391 5.242831 5.252544 4.913263 5.438672 21 C 8.524898 6.305154 6.508570 6.130832 6.726968 22 C 9.479859 7.377956 7.568573 7.321298 7.830568 23 C 9.563706 7.550771 7.589129 7.509243 7.869084 24 C 8.702514 6.692993 6.547926 6.559341 6.807002 25 C 7.656935 5.492831 5.293729 5.201152 5.506792 26 C 3.283845 2.527462 1.516873 2.516005 3.004835 27 C 4.009347 3.634206 2.525313 3.555684 3.569902 28 C 4.590938 4.769948 3.793247 4.696683 4.574079 29 C 4.608496 5.105634 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825299 3.694073 4.707774 5.892526 34 H 4.689456 2.631044 1.919768 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584490 5.823321 4.937121 5.689502 37 H 8.696063 6.479474 6.811920 6.305562 7.012100 38 H 10.303418 8.248512 8.534332 8.253696 8.807560 39 H 9.009726 7.140874 6.878945 7.027151 7.141828 40 H 7.118809 4.990488 4.561782 4.567497 4.733056 41 H 4.512761 3.891164 2.721137 3.781801 3.657693 42 H 5.431867 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176914 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534544 10.544224 7.368996 28 C 6.072513 8.468568 7.878818 11.887788 8.745109 29 C 6.522275 8.910680 8.509506 12.907530 9.521501 30 C 5.827669 8.132339 7.910469 12.688692 9.048796 31 C 4.498514 6.779369 6.559883 11.431733 7.715896 32 H 7.053432 8.487884 7.718804 10.087115 8.021645 33 H 5.477092 7.190423 7.022124 11.446166 8.014738 34 H 2.480546 4.225109 3.214552 7.094110 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030523 2.676091 4.581443 2.143879 41 H 4.850328 7.106883 6.274639 9.812461 6.928050 42 H 7.579574 9.970449 9.581587 13.930227 10.590079 43 H 6.472314 8.680224 8.600139 13.560190 9.809273 44 H 3.046100 4.663357 4.600724 9.539949 5.745629 45 H 2.628577 3.926643 3.452489 7.857429 4.313122 46 H 2.745294 4.784964 4.142597 8.473569 5.016038 47 H 2.699472 4.527531 4.395827 9.379230 5.559906 48 H 3.427650 5.714225 5.375809 10.151163 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005372 7.893696 6.682501 27 C 8.709636 9.623434 9.377884 8.150417 7.057280 28 C 10.086556 11.005053 10.741858 9.496088 8.423462 29 C 10.820805 11.836194 11.701158 10.515109 9.365099 30 C 10.277847 11.387048 11.412437 10.324439 9.092513 31 C 8.921393 10.049841 10.130365 9.091874 7.832096 32 H 8.938079 9.501643 9.225502 8.337959 7.698484 33 H 8.978837 10.029898 10.219517 9.387468 8.259666 34 H 5.154782 6.032426 5.850374 4.711613 3.528609 35 H 6.801295 8.063396 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266798 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291195 9.093161 8.715182 7.431276 6.435703 42 H 11.895517 12.902290 12.741569 11.536106 10.405669 43 H 10.987073 12.146545 12.256960 11.219074 9.957276 44 H 6.704988 7.876262 8.210068 7.452364 6.204481 45 H 5.303673 6.351525 6.569746 5.802753 4.636800 46 H 6.366110 7.340953 7.213153 6.059854 4.840172 47 H 6.751262 7.895271 8.042098 7.079186 5.778744 48 H 7.782359 8.869577 8.853190 7.735882 6.466293 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153514 5.153263 5.736270 6.288633 6.283305 33 H 3.376224 4.281181 4.708267 4.423106 3.540905 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235173 8.258832 9.530385 9.937286 9.110478 37 H 8.322760 9.153656 10.512743 11.131979 10.466601 38 H 10.034770 10.649462 12.031923 12.830857 12.333494 39 H 8.112820 8.187444 9.485108 10.598497 10.547796 40 H 5.856743 6.111282 7.459381 8.456323 8.280016 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996694 4.612987 5.524560 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739184 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368467 5.232421 0.000000 35 H 2.801574 7.009695 4.402312 3.495439 0.000000 36 H 7.760874 9.333908 8.027172 5.261091 5.198825 37 H 9.092223 9.379472 9.047686 5.700474 6.826213 38 H 10.981846 10.316900 10.832702 7.061354 8.935765 39 H 9.387674 8.350566 9.762189 4.972656 8.039956 40 H 7.076346 7.173846 7.733753 2.705626 5.586095 41 H 3.358089 5.071139 4.978611 3.152770 4.414233 42 H 3.376666 6.974645 5.196612 6.903841 5.945103 43 H 2.129151 6.963912 3.774040 6.532880 4.527394 44 H 2.968442 5.152021 2.547919 3.531936 2.452934 45 H 4.131426 4.675692 3.710345 2.390069 3.254258 46 H 4.352828 7.437202 6.381838 2.560848 3.053911 47 H 4.501097 8.582600 6.690334 3.847679 2.510263 48 H 3.199827 7.603755 5.766092 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846328 10.142948 7.364183 5.437897 42 H 10.992447 12.210100 13.901697 11.580881 9.477877 43 H 9.605448 11.090978 13.059172 11.496346 9.191073 44 H 5.524084 6.711338 8.681657 7.993109 5.787334 45 H 4.824047 5.490424 7.199765 6.328507 4.282900 46 H 5.802483 6.807021 8.362266 6.283835 3.965538 47 H 5.430546 6.941655 8.820987 7.491659 5.123264 48 H 6.718711 8.074665 9.859143 7.989106 5.622492 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187994 4.650570 4.327994 47 H 4.723719 6.817597 6.074912 4.769186 4.904308 48 H 3.318258 5.105217 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190594773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792167690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000012 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000032 0.000003756 0.000001202 2 9 0.000002239 0.000003257 0.000001473 3 9 -0.000001386 -0.000001109 -0.000000667 4 8 -0.000000670 -0.000000812 -0.000000407 5 7 0.000003534 -0.000000804 0.000000306 6 7 0.000003185 -0.000002563 -0.000000118 7 7 0.000005305 -0.000002051 0.000000359 8 7 -0.000001144 0.000000817 -0.000000031 9 7 -0.000003155 -0.000005823 -0.000002530 10 6 0.000004359 -0.000003294 -0.000000125 11 6 0.000004491 -0.000000463 0.000000922 12 6 0.000002225 0.000000374 0.000000550 13 6 0.000000259 0.000000597 0.000000191 14 6 -0.000000714 0.000002359 0.000000625 15 6 -0.000002669 0.000002593 0.000000304 16 6 -0.000000571 0.000002135 0.000000557 17 6 -0.000000485 0.000002566 0.000000730 18 6 -0.000000952 0.000000927 0.000000091 19 6 -0.000002648 -0.000004809 -0.000002002 20 6 -0.000001390 -0.000000527 -0.000000421 21 6 -0.000001025 -0.000000525 -0.000000393 22 6 -0.000001433 -0.000001897 -0.000000911 23 6 -0.000002308 -0.000003283 -0.000001548 24 6 -0.000002688 -0.000003312 -0.000001566 25 6 -0.000002310 -0.000001877 -0.000001087 26 6 0.000000368 0.000000882 0.000000342 27 6 -0.000000572 -0.000000233 -0.000000200 28 6 -0.000000527 -0.000000055 0.000000006 29 6 0.000000419 0.000001306 0.000000440 30 6 0.000001323 0.000002413 0.000001025 31 6 0.000001243 0.000002198 0.000001024 32 1 0.000004642 -0.000004615 -0.000000537 33 1 0.000004855 0.000000768 0.000001238 34 1 -0.000000905 -0.000000832 -0.000000429 35 1 0.000000034 0.000003469 0.000001109 36 1 -0.000000222 0.000003040 0.000000918 37 1 -0.000000300 0.000000530 0.000000117 38 1 -0.000001095 -0.000001898 -0.000000803 39 1 -0.000003390 -0.000004383 -0.000002088 40 1 -0.000002609 -0.000001916 -0.000001151 41 1 -0.000001331 -0.000001249 -0.000000691 42 1 0.000000423 0.000001419 0.000000523 43 1 0.000002110 0.000003428 0.000001520 44 1 0.000002809 0.000001685 0.000001096 45 1 0.000002121 -0.000000027 0.000000445 46 1 -0.000003362 0.000001393 -0.000000235 47 1 -0.000003341 0.000003683 0.000000494 48 1 -0.000002710 0.000002758 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000034 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= -2.55D-11 DEPred=-2.25D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00155 0.00236 0.00323 0.00362 0.00685 Eigenvalues --- 0.00933 0.01180 0.01443 0.01692 0.01799 Eigenvalues --- 0.01847 0.01900 0.01945 0.02117 0.02123 Eigenvalues --- 0.02184 0.02193 0.02230 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02404 0.02539 Eigenvalues --- 0.02708 0.02784 0.02874 0.03905 0.04606 Eigenvalues --- 0.04965 0.05076 0.05449 0.05497 0.05601 Eigenvalues --- 0.05708 0.05988 0.06086 0.06536 0.06963 Eigenvalues --- 0.07743 0.08176 0.08346 0.09660 0.12926 Eigenvalues --- 0.15097 0.15574 0.15917 0.15943 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16059 0.16115 0.16213 0.16951 0.17669 Eigenvalues --- 0.19037 0.19472 0.21958 0.22069 0.22321 Eigenvalues --- 0.22892 0.22977 0.23408 0.23897 0.24250 Eigenvalues --- 0.24623 0.24830 0.25003 0.25031 0.25124 Eigenvalues --- 0.25452 0.25700 0.25870 0.26668 0.27961 Eigenvalues --- 0.29657 0.30185 0.30922 0.31820 0.32506 Eigenvalues --- 0.33650 0.34681 0.34913 0.34976 0.35064 Eigenvalues --- 0.35221 0.35305 0.35397 0.35869 0.35952 Eigenvalues --- 0.35993 0.36014 0.36047 0.36080 0.36209 Eigenvalues --- 0.36458 0.36507 0.36697 0.37280 0.38779 Eigenvalues --- 0.39508 0.40985 0.41814 0.42933 0.43298 Eigenvalues --- 0.43618 0.44090 0.46164 0.46326 0.47204 Eigenvalues --- 0.47289 0.47515 0.48026 0.48297 0.48642 Eigenvalues --- 0.48926 0.49879 0.50834 0.52223 0.53083 Eigenvalues --- 0.53560 0.54099 0.55121 0.55966 0.60623 Eigenvalues --- 0.64032 0.68516 1.29073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.39356526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51631 0.48369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 0.00000 -0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A55 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 0.00000 2.09249 A62 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 -0.00000 0.00000 -0.00000 2.10302 A67 2.13513 0.00000 -0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10370 -0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06906 0.00000 -0.00000 0.00000 -0.00000 2.06906 A73 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0.00000 -0.00001 -0.86698 D7 -2.94914 -0.00000 -0.00001 0.00000 -0.00001 -2.94915 D8 0.00639 -0.00000 -0.00000 0.00000 -0.00000 0.00639 D9 3.07642 -0.00000 -0.00000 0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 -0.00000 0.00000 -0.00826 D11 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 -0.00000 0.00000 -3.07240 D13 0.08103 0.00000 -0.00000 0.00000 -0.00000 0.08103 D14 -1.35972 0.00000 0.00001 -0.00000 0.00001 -1.35971 D15 2.78516 0.00000 0.00001 -0.00000 0.00001 2.78517 D16 0.73744 0.00000 0.00001 -0.00000 0.00001 0.73744 D17 1.69607 0.00000 0.00001 -0.00000 0.00001 1.69608 D18 -0.44223 0.00000 0.00001 -0.00000 0.00001 -0.44222 D19 -2.48996 0.00000 0.00001 -0.00000 0.00001 -2.48995 D20 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 -0.00000 0.00000 3.13070 D22 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 -0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 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=-1.754572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100688 6.703114 2 9 0 -1.707139 11.025981 3.033198 3 9 0 2.316907 9.183278 -0.078967 4 8 0 1.179267 8.317537 4.484315 5 7 0 1.080574 11.284218 4.983509 6 7 0 2.361966 11.070295 5.345124 7 7 0 2.167756 13.017913 4.215785 8 7 0 -0.478477 7.325598 6.511440 9 7 0 3.572286 4.011931 12.032589 10 6 0 2.969810 12.137008 4.863586 11 6 0 0.986146 12.441975 4.309057 12 6 0 0.046442 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316074 4.393502 15 6 0 -1.256765 7.085936 3.485356 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169912 7.374458 8.070357 18 6 0 -0.876120 7.028285 7.795047 19 6 0 2.818157 4.523538 11.316131 20 6 0 0.069866 6.386680 8.713198 21 6 0 -0.204453 6.282051 10.080699 22 6 0 0.690298 5.670412 10.936741 23 6 0 1.888761 5.153192 10.434665 24 6 0 2.176266 5.255921 9.071133 25 6 0 1.271766 5.867273 8.223116 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219468 9.178808 1.991251 28 6 0 1.313092 9.636222 0.689991 29 6 0 0.414740 10.538068 0.151303 30 6 0 -0.614915 11.000269 0.959065 31 6 0 -0.705586 10.541009 2.257561 32 1 0 4.028927 12.287440 4.991144 33 1 0 0.050760 12.814644 3.926053 34 1 0 1.005182 7.864190 5.326175 35 1 0 -2.084650 8.969945 4.122704 36 1 0 -2.727083 7.230732 8.979677 37 1 0 -1.118477 6.693118 10.485076 38 1 0 0.472190 5.595940 11.992048 39 1 0 3.102205 4.855690 8.684534 40 1 0 1.487703 5.941795 7.167871 41 1 0 1.940027 8.476311 2.378067 42 1 0 0.523893 10.870667 -0.869991 43 1 0 -1.342561 11.711136 0.596733 44 1 0 -0.908170 10.830488 5.204901 45 1 0 0.196290 9.918729 6.241035 46 1 0 -0.403634 6.452333 3.719977 47 1 0 -2.170085 6.510802 3.625974 48 1 0 -1.192587 7.383745 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380458 3.412000 5.618819 3.010004 0.000000 6 N 6.194147 4.680233 5.743137 3.117281 1.348515 7 N 7.487584 4.514545 5.759476 4.810691 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520607 9 N 9.329093 12.572123 13.229082 9.013391 10.429972 10 C 7.358586 5.143788 5.794793 4.235357 2.076258 11 C 6.300205 3.299491 5.625369 4.132674 1.343207 12 C 3.965942 2.906499 5.891332 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789684 2.436925 3.823270 15 C 3.753539 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996608 5.948152 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461547 12.321230 7.984616 9.424865 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627295 10.862468 6.113706 7.256329 22 C 6.060636 9.843567 11.676126 6.991434 8.191953 23 C 6.749771 10.109493 11.267713 6.776660 8.243648 24 C 6.283676 9.210380 9.958326 5.604141 7.365431 25 C 4.971442 7.900721 9.000711 4.471127 6.314657 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356437 4.054412 3.668097 3.342681 32 H 8.275956 6.190904 6.186506 4.912999 3.114369 33 H 6.216886 2.662089 5.861947 4.670027 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848238 37 H 4.411789 8.640064 11.384278 6.627782 7.495416 38 H 6.754909 10.700272 12.727191 8.017050 9.046892 39 H 7.106426 9.650901 9.805288 5.772687 7.688339 40 H 4.913500 7.290507 7.981946 3.597326 5.786076 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697306 2.322254 6.405754 3.345379 2.051825 45 H 3.621532 3.890921 6.706738 2.572183 2.056183 46 H 4.225617 4.805106 5.412151 2.562962 5.210230 47 H 3.540000 4.577395 6.403266 3.901180 5.932553 48 H 4.648208 3.725872 4.679935 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798345 12.007616 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852394 0.000000 11 C 2.201777 1.317803 5.759595 11.722061 2.082169 12 C 2.438614 3.586647 3.289182 9.914118 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716440 15 C 5.694653 6.888340 3.133745 10.287100 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451668 8.094546 2.300774 7.744592 7.705972 18 C 5.729325 7.612617 1.376286 6.844229 7.034465 19 C 8.872489 11.090191 6.465631 1.159209 9.981146 20 C 6.207568 8.282579 2.455603 5.378172 7.503031 21 C 7.206904 9.241019 3.728765 4.819448 8.460186 22 C 7.951062 10.066772 4.867130 3.501042 9.159490 23 C 7.819172 10.030261 5.070981 2.586522 8.998848 24 C 6.908297 9.155490 4.228859 3.502371 8.104476 25 C 6.045065 8.245796 2.849542 4.821491 7.312960 26 C 3.636327 4.166633 4.412748 11.318213 4.269683 27 C 4.016403 4.537239 5.171994 11.535200 4.479392 28 C 4.982666 4.959587 6.514443 12.860449 5.139799 29 C 5.572318 5.073727 7.181166 13.918531 5.593799 30 C 5.301343 4.735015 6.659631 13.747452 5.421043 31 C 4.384411 4.269167 5.337222 12.509206 4.779865 32 H 2.094159 2.144465 6.873708 10.875408 1.077325 33 H 3.224622 2.146377 6.090480 12.474166 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010554 36 H 7.338299 8.952406 3.340273 7.704739 8.571368 37 H 7.595543 9.492438 4.074238 5.620215 8.828997 38 H 8.815975 10.882596 5.825164 3.481569 9.991929 39 H 7.093725 9.352262 4.862516 3.484591 8.224036 40 H 5.512554 7.697320 2.492323 5.633413 6.773997 41 H 3.963611 4.904612 4.925249 10.761262 4.543012 42 H 6.484290 5.760041 8.249715 14.926873 6.360820 43 H 6.056518 5.208409 7.413727 14.635993 6.081442 44 H 3.281914 3.901858 3.765094 10.638822 4.106363 45 H 2.611305 4.194431 2.693095 8.934748 3.809270 46 H 5.622741 7.068572 2.925826 9.532210 6.708464 47 H 6.654618 7.842655 3.442579 10.482861 7.720389 48 H 5.887550 6.796171 4.133663 11.228728 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056048 4.643754 4.773397 3.903998 4.683942 18 C 6.702850 4.263111 4.240455 3.656938 4.326852 19 C 10.731123 8.839308 8.886177 8.882826 9.191948 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524908 6.305162 6.508578 6.130835 6.726971 22 C 9.479862 7.377958 7.568578 7.321301 7.830574 23 C 9.563688 7.550757 7.589126 7.509245 7.869099 24 C 8.702478 6.692965 6.547914 6.559343 6.807023 25 C 7.656902 5.492802 5.293717 5.201153 5.506811 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555684 3.569902 28 C 4.590945 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689457 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922110 5.584503 5.823327 4.937121 5.689495 37 H 8.696092 6.479498 6.811936 6.305566 7.012097 38 H 10.303431 8.248522 8.534341 8.253699 8.807563 39 H 9.009674 7.140834 6.878927 7.027152 7.141854 40 H 7.118758 4.990443 4.561760 4.567498 4.733084 41 H 4.512770 3.891164 2.721137 3.781800 3.657693 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887793 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431728 7.715895 32 H 7.053436 8.487906 7.718812 10.087100 8.021647 33 H 5.477092 7.190428 7.022120 11.446142 8.014727 34 H 2.480548 4.225115 3.214556 7.094111 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663365 4.600720 9.539930 5.745619 45 H 2.628581 3.926659 3.452490 7.857409 4.313114 46 H 2.745295 4.784961 4.142603 8.473591 5.016051 47 H 2.699471 4.527521 4.395829 9.379248 5.559914 48 H 3.427649 5.714220 5.375813 10.151181 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893687 6.682492 27 C 8.709646 9.623443 9.377887 8.150413 7.057276 28 C 10.086566 11.005062 10.741862 9.496086 8.423458 29 C 10.820813 11.836202 11.701160 10.515104 9.365094 30 C 10.277853 11.387052 11.412435 10.324430 9.092504 31 C 8.921398 10.049844 10.130362 9.091864 7.832086 32 H 8.938108 9.501664 9.225492 8.337920 7.698449 33 H 8.978840 10.029895 10.219497 9.387434 8.259635 34 H 5.154792 6.032434 5.850375 4.711604 3.528599 35 H 6.801295 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291207 9.093173 8.715188 7.431275 6.435701 42 H 11.895525 12.902297 12.741571 11.536103 10.405665 43 H 10.987077 12.146548 12.256956 11.219064 9.957266 44 H 6.704991 7.876260 8.210051 7.452335 6.204453 45 H 5.303682 6.351527 6.569728 5.802719 4.636765 46 H 6.366118 7.340965 7.213173 6.059881 4.840198 47 H 6.751260 7.895275 8.042115 7.079213 5.778770 48 H 7.782364 8.869585 8.853206 7.735902 6.466311 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153252 5.736255 6.288617 6.283290 33 H 3.376236 4.281197 4.708284 4.423122 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110481 37 H 8.322774 9.153672 10.512758 11.131993 10.466614 38 H 10.034780 10.649475 12.031936 12.830868 12.333502 39 H 8.112805 8.187435 9.485101 10.598487 10.547782 40 H 5.856726 6.111269 7.459371 8.456311 8.280002 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524561 5.913843 5.448511 48 H 2.664249 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416841 5.368465 5.232424 0.000000 35 H 2.801575 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333936 8.027179 5.261098 5.198824 37 H 9.092236 9.379525 9.047706 5.700491 6.826215 38 H 10.981853 10.316937 10.832708 7.061367 8.935766 39 H 9.387657 8.350500 9.762142 4.972641 8.039954 40 H 7.076329 7.173783 7.733708 2.705600 5.586093 41 H 3.358089 5.071131 4.978626 3.152771 4.414233 42 H 3.376667 6.974626 5.196628 6.903841 5.945103 43 H 2.129151 6.963896 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452932 45 H 4.131426 4.675695 3.710342 2.390065 3.254260 46 H 4.352827 7.437199 6.381844 2.560854 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603750 5.766100 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267789 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846345 10.142964 7.364176 5.437885 42 H 10.992450 12.210113 13.901708 11.580873 9.477866 43 H 9.605450 11.090990 13.059179 11.496331 9.191058 44 H 5.524095 6.711357 8.681661 7.993070 5.787294 45 H 4.824065 5.490452 7.199776 6.328460 4.282847 46 H 5.802479 6.807021 8.362274 6.283869 3.965574 47 H 5.430533 6.941643 8.820986 7.491694 5.123302 48 H 6.718704 8.074663 9.859148 7.989132 5.622517 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187992 4.650569 4.327995 47 H 4.723719 6.817599 6.074914 4.769186 4.904309 48 H 3.318260 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190520945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792093886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2924 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000011 0.000003840 0.000001206 2 9 0.000002223 0.000003254 0.000001490 3 9 -0.000001416 -0.000001102 -0.000000638 4 8 -0.000000661 -0.000000850 -0.000000389 5 7 0.000003243 -0.000000818 0.000000416 6 7 0.000003249 -0.000002602 -0.000000144 7 7 0.000005214 -0.000002037 0.000000420 8 7 -0.000001092 0.000000754 0.000000025 9 7 -0.000003082 -0.000005902 -0.000002481 10 6 0.000004432 -0.000003187 -0.000000142 11 6 0.000004597 -0.000000568 0.000000738 12 6 0.000002207 0.000000432 0.000000586 13 6 0.000000284 0.000000722 0.000000286 14 6 -0.000000685 0.000002324 0.000000593 15 6 -0.000002660 0.000002548 0.000000265 16 6 -0.000000732 0.000002201 0.000000522 17 6 -0.000000369 0.000002533 0.000000723 18 6 -0.000000988 0.000000931 0.000000167 19 6 -0.000002790 -0.000004685 -0.000002107 20 6 -0.000001429 -0.000000499 -0.000000480 21 6 -0.000000963 -0.000000520 -0.000000350 22 6 -0.000001415 -0.000001889 -0.000000888 23 6 -0.000002310 -0.000003294 -0.000001491 24 6 -0.000002736 -0.000003309 -0.000001623 25 6 -0.000002271 -0.000001944 -0.000001064 26 6 0.000000300 0.000000902 0.000000343 27 6 -0.000000598 -0.000000229 -0.000000158 28 6 -0.000000529 0.000000018 -0.000000167 29 6 0.000000411 0.000001282 0.000000511 30 6 0.000001339 0.000002382 0.000001075 31 6 0.000001333 0.000002141 0.000000915 32 1 0.000004650 -0.000004629 -0.000000521 33 1 0.000004920 0.000000766 0.000001250 34 1 -0.000000898 -0.000000819 -0.000000461 35 1 0.000000030 0.000003445 0.000001109 36 1 -0.000000220 0.000003005 0.000000915 37 1 -0.000000298 0.000000566 0.000000117 38 1 -0.000001084 -0.000001878 -0.000000837 39 1 -0.000003396 -0.000004405 -0.000002090 40 1 -0.000002620 -0.000001934 -0.000001151 41 1 -0.000001311 -0.000001264 -0.000000661 42 1 0.000000430 0.000001407 0.000000541 43 1 0.000002106 0.000003426 0.000001516 44 1 0.000002890 0.000001652 0.000001120 45 1 0.000002112 -0.000000023 0.000000408 46 1 -0.000003374 0.000001406 -0.000000241 47 1 -0.000003331 0.000003705 0.000000500 48 1 -0.000002694 0.000002746 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005902 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000016 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= 8.19D-12 DEPred=-1.75D-11 R=-4.67D-01 Trust test=-4.67D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00209 0.00255 0.00312 0.00375 0.00685 Eigenvalues --- 0.00931 0.01179 0.01443 0.01692 0.01799 Eigenvalues --- 0.01847 0.01900 0.01945 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02245 Eigenvalues --- 0.02253 0.02263 0.02274 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02327 0.02406 0.02528 Eigenvalues --- 0.02684 0.02780 0.02875 0.03903 0.04596 Eigenvalues --- 0.04947 0.05058 0.05431 0.05488 0.05593 Eigenvalues --- 0.05708 0.05928 0.06023 0.06533 0.06957 Eigenvalues --- 0.07731 0.08167 0.08351 0.09647 0.12921 Eigenvalues --- 0.15013 0.15555 0.15916 0.15943 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16017 0.16037 Eigenvalues --- 0.16058 0.16118 0.16212 0.16942 0.17668 Eigenvalues --- 0.19047 0.19448 0.21912 0.22062 0.22299 Eigenvalues --- 0.22888 0.22972 0.23379 0.23896 0.24246 Eigenvalues --- 0.24624 0.24839 0.25003 0.25023 0.25112 Eigenvalues --- 0.25407 0.25691 0.25870 0.26625 0.27949 Eigenvalues --- 0.29659 0.30183 0.30916 0.31767 0.32495 Eigenvalues --- 0.33655 0.34666 0.34911 0.34976 0.35064 Eigenvalues --- 0.35202 0.35298 0.35392 0.35869 0.35952 Eigenvalues --- 0.35983 0.36007 0.36042 0.36080 0.36204 Eigenvalues --- 0.36456 0.36507 0.36685 0.37286 0.38780 Eigenvalues --- 0.39507 0.40959 0.41808 0.42930 0.43291 Eigenvalues --- 0.43620 0.44097 0.46157 0.46333 0.47183 Eigenvalues --- 0.47278 0.47511 0.47959 0.48296 0.48542 Eigenvalues --- 0.48893 0.49765 0.50817 0.52240 0.53064 Eigenvalues --- 0.53560 0.54075 0.55094 0.55941 0.60610 Eigenvalues --- 0.64005 0.68514 1.29051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.95755916D-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= 2.09105577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.797104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100702 6.703120 2 9 0 -1.707145 11.025974 3.033191 3 9 0 2.316916 9.183281 -0.078962 4 8 0 1.179270 8.317546 4.484321 5 7 0 1.080565 11.284225 4.983510 6 7 0 2.361955 11.070309 5.345136 7 7 0 2.167746 13.017920 4.215784 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572281 4.011910 12.032580 10 6 0 2.969799 12.137022 4.863596 11 6 0 0.986138 12.441978 4.309050 12 6 0 0.046435 10.312772 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255962 8.316073 4.393502 15 6 0 -1.256755 7.085932 3.485360 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169906 7.374471 8.070362 18 6 0 -0.876118 7.028290 7.795049 19 6 0 2.818153 4.523522 11.316124 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204441 6.282069 10.080702 22 6 0 0.690309 5.670425 10.936742 23 6 0 1.888759 5.153181 10.434659 24 6 0 2.176254 5.255892 9.071124 25 6 0 1.271755 5.867249 8.223109 26 6 0 0.189272 9.631603 2.808900 27 6 0 1.219473 9.178811 1.991254 28 6 0 1.313098 9.636223 0.689994 29 6 0 0.414743 10.538064 0.151302 30 6 0 -0.614916 11.000262 0.959061 31 6 0 -0.705587 10.541005 2.257557 32 1 0 4.028914 12.287458 4.991161 33 1 0 0.050753 12.814641 3.926038 34 1 0 1.005184 7.864196 5.326179 35 1 0 -2.084649 8.969939 4.122700 36 1 0 -2.727075 7.230750 8.979684 37 1 0 -1.118455 6.693155 10.485083 38 1 0 0.472209 5.595967 11.992052 39 1 0 3.102183 4.855643 8.684521 40 1 0 1.487683 5.941758 7.167862 41 1 0 1.940034 8.476318 2.378074 42 1 0 0.523897 10.870661 -0.869993 43 1 0 -1.342564 11.711126 0.596726 44 1 0 -0.908178 10.830490 5.204896 45 1 0 0.196281 9.918736 6.241035 46 1 0 -0.403622 6.452332 3.719985 47 1 0 -2.170074 6.510795 3.625975 48 1 0 -1.192573 7.383738 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380444 3.412003 5.618821 3.010003 0.000000 6 N 6.194131 4.680238 5.743147 3.117283 1.348515 7 N 7.487570 4.514549 5.759475 4.810688 2.185650 8 N 2.551247 5.225002 7.395850 2.800232 4.520611 9 N 9.329093 12.572129 13.229076 9.013391 10.429986 10 C 7.358570 5.143793 5.794800 4.235356 2.076258 11 C 6.300192 3.299493 5.625364 4.132670 1.343207 12 C 3.965929 2.906499 5.891333 2.415213 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753547 3.991396 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299315 17 C 1.712331 6.238646 9.477069 4.996605 5.948141 18 C 2.538659 6.272749 8.765814 4.104597 5.463181 19 C 8.172584 11.461553 12.321225 7.984616 9.424878 20 C 3.975885 7.546079 9.495908 4.779374 6.238432 21 C 4.689343 8.627292 10.862460 6.113698 7.256320 22 C 6.060637 9.843567 11.676118 6.991428 8.191948 23 C 6.749771 10.109498 11.267708 6.776659 8.243658 24 C 6.283675 9.210389 9.958325 5.604147 7.365454 25 C 4.971441 7.900730 9.000712 4.471134 6.314680 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928514 4.934603 30 C 6.828645 2.344278 3.602020 4.779490 4.376241 31 C 5.526336 1.356437 4.054412 3.668097 3.342684 32 H 8.275939 6.190909 6.186517 4.912999 3.114369 33 H 6.216876 2.662087 5.861935 4.670021 2.126249 34 H 4.149040 4.755140 5.716307 0.971883 3.437980 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127746 10.550511 6.053837 6.848225 37 H 4.411791 8.640056 11.384267 6.627770 7.495393 38 H 6.754910 10.700268 12.727181 8.017041 9.046879 39 H 7.106425 9.650915 9.805291 5.772699 7.688374 40 H 4.913498 7.290520 7.981952 3.597343 5.786112 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894439 43 H 7.263172 2.557091 4.498704 5.743642 5.029679 44 H 3.697293 2.322255 6.405754 3.345378 2.051825 45 H 3.621516 3.890921 6.706739 2.572183 2.056182 46 H 4.225624 4.805107 5.412154 2.562963 5.210230 47 H 3.540013 4.577394 6.403266 3.901180 5.932553 48 H 4.648216 3.725873 4.679933 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683942 0.000000 9 N 9.798357 12.007632 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852408 0.000000 11 C 2.201777 1.317803 5.759599 11.722077 2.082169 12 C 2.438614 3.586647 3.289187 9.914129 3.466210 13 C 3.203349 4.417491 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009658 5.716441 15 C 5.694655 6.888339 3.133739 10.287088 6.728804 16 C 4.966559 6.461943 1.301183 8.865992 6.184524 17 C 6.451654 8.094535 2.300774 7.744592 7.705959 18 C 5.729320 7.612615 1.376286 6.844229 7.034461 19 C 8.872499 11.090205 6.465630 1.159209 9.981157 20 C 6.207568 8.282583 2.455603 5.378171 7.503031 21 C 7.206887 9.241008 3.728764 4.819448 8.460170 22 C 7.951051 10.066766 4.867129 3.501042 9.159479 23 C 7.819180 10.030272 5.070980 2.586522 8.998857 24 C 6.908323 9.155516 4.228859 3.502371 8.104502 25 C 6.045089 8.245820 2.849543 4.821491 7.312984 26 C 3.636333 4.166632 4.412749 11.318214 4.269687 27 C 4.016410 4.537237 5.171993 11.535198 4.479397 28 C 4.982675 4.959586 6.514443 12.860446 5.139806 29 C 5.572327 5.073728 7.181166 13.918530 5.593808 30 C 5.301351 4.735018 6.659632 13.747454 5.421051 31 C 4.384418 4.269169 5.337223 12.509209 4.779871 32 H 2.094159 2.144465 6.873710 10.875421 1.077325 33 H 3.224622 2.146377 6.090485 12.474184 3.139906 34 H 3.481430 5.398648 1.973874 8.148982 4.725541 35 H 5.067366 5.871770 3.315077 10.915545 6.010556 36 H 7.338282 8.952393 3.340273 7.704739 8.571351 37 H 7.595511 9.492411 4.074236 5.620216 8.828965 38 H 8.815954 10.882581 5.825163 3.481569 9.991908 39 H 7.093766 9.352302 4.862517 3.484591 8.224079 40 H 5.512597 7.697358 2.492324 5.633413 6.774039 41 H 3.963617 4.904608 4.925248 10.761257 4.543015 42 H 6.484300 5.760043 8.249715 14.926872 6.360829 43 H 6.056526 5.208413 7.413728 14.635996 6.081450 44 H 3.281913 3.901859 3.765101 10.638835 4.106363 45 H 2.611302 4.194431 2.693101 8.934762 3.809269 46 H 5.622743 7.068571 2.925818 9.532193 6.708466 47 H 6.654620 7.842654 3.442573 10.482847 7.720390 48 H 5.887553 6.796170 4.133657 11.228714 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643746 4.773394 3.903999 4.683945 18 C 6.702850 4.263110 4.240454 3.656937 4.326850 19 C 10.731137 8.839319 8.886179 8.882824 9.191936 20 C 7.543388 5.242828 5.252543 4.913263 5.438674 21 C 8.524900 6.305156 6.508573 6.130833 6.726968 22 C 9.479860 7.377956 7.568574 7.321299 7.830569 23 C 9.563700 7.550766 7.589128 7.509243 7.869088 24 C 8.702503 6.692984 6.547922 6.559341 6.807008 25 C 7.656924 5.492821 5.293725 5.201152 5.506798 26 C 3.283847 2.527462 1.516873 2.516005 3.004835 27 C 4.009349 3.634206 2.525313 3.555684 3.569902 28 C 4.590940 4.769948 3.793247 4.696683 4.574079 29 C 4.608497 5.105633 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689457 2.631043 1.919767 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922100 5.584493 5.823323 4.937121 5.689500 37 H 8.696071 6.479481 6.811925 6.305564 7.012099 38 H 10.303422 8.248514 8.534335 8.253697 8.807561 39 H 9.009710 7.140861 6.878939 7.027151 7.141835 40 H 7.118793 4.990473 4.561775 4.567497 4.733064 41 H 4.512764 3.891164 2.721137 3.781801 3.657693 42 H 5.431868 6.152618 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534545 10.544225 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521502 30 C 5.827669 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779370 6.559883 11.431731 7.715896 32 H 7.053434 8.487890 7.718807 10.087111 8.021645 33 H 5.477092 7.190424 7.022122 11.446158 8.014734 34 H 2.480547 4.225111 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274640 9.812463 6.928052 42 H 7.579574 9.970449 9.581587 13.930228 10.590080 43 H 6.472314 8.680225 8.600139 13.560189 9.809272 44 H 3.046100 4.663358 4.600722 9.539942 5.745625 45 H 2.628578 3.926647 3.452489 7.857422 4.313119 46 H 2.745294 4.784963 4.142598 8.473575 5.016042 47 H 2.699472 4.527528 4.395828 9.379235 5.559908 48 H 3.427650 5.714223 5.375810 10.151168 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055594 9.005372 7.893693 6.682498 27 C 8.709639 9.623437 9.377885 8.150416 7.057279 28 C 10.086559 11.005056 10.741860 9.496088 8.423461 29 C 10.820807 11.836197 11.701159 10.515107 9.365097 30 C 10.277849 11.387049 11.412436 10.324436 9.092510 31 C 8.921394 10.049842 10.130364 9.091871 7.832093 32 H 8.938088 9.501649 9.225500 8.337948 7.698474 33 H 8.978837 10.029897 10.219510 9.387457 8.259656 34 H 5.154785 6.032428 5.850374 4.711610 3.528606 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291199 9.093165 8.715184 7.431276 6.435703 42 H 11.895520 12.902292 12.741570 11.536105 10.405668 43 H 10.987074 12.146546 12.256958 11.219071 9.957273 44 H 6.704988 7.876261 8.210061 7.452354 6.204472 45 H 5.303675 6.351525 6.569740 5.802742 4.636788 46 H 6.366112 7.340956 7.213159 6.059861 4.840179 47 H 6.751262 7.895272 8.042103 7.079194 5.778752 48 H 7.782360 8.869580 8.853194 7.735887 6.466298 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153260 5.736266 6.288628 6.283300 33 H 3.376228 4.281186 4.708273 4.423112 3.540909 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258834 9.530386 9.937287 9.110479 37 H 8.322764 9.153661 10.512748 11.131983 10.466605 38 H 10.034773 10.649466 12.031927 12.830860 12.333496 39 H 8.112815 8.187442 9.485106 10.598494 10.547791 40 H 5.856738 6.111278 7.459378 8.456320 8.280012 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324567 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739180 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368467 5.232422 0.000000 35 H 2.801574 7.009694 4.402312 3.495439 0.000000 36 H 7.760875 9.333917 8.027173 5.261094 5.198825 37 H 9.092227 9.379489 9.047691 5.700480 6.826214 38 H 10.981848 10.316912 10.832703 7.061358 8.935766 39 H 9.387668 8.350546 9.762174 4.972651 8.039955 40 H 7.076341 7.173827 7.733739 2.705618 5.586094 41 H 3.358089 5.071137 4.978616 3.152770 4.414233 42 H 3.376666 6.974639 5.196618 6.903841 5.945103 43 H 2.129151 6.963907 3.774043 6.532880 4.527394 44 H 2.968443 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710345 2.390067 3.254259 46 H 4.352829 7.437201 6.381840 2.560849 3.053911 47 H 4.501097 8.582600 6.690335 3.847680 2.510263 48 H 3.199828 7.603753 5.766095 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267795 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846334 10.142953 7.364181 5.437894 42 H 10.992448 12.210104 13.901700 11.580879 9.477874 43 H 9.605448 11.090981 13.059174 11.496341 9.191068 44 H 5.524086 6.711343 8.681657 7.993096 5.787321 45 H 4.824052 5.490432 7.199768 6.328492 4.282883 46 H 5.802482 6.807020 8.362268 6.283845 3.965549 47 H 5.430542 6.941651 8.820987 7.491669 5.123275 48 H 6.718709 8.074664 9.859144 7.989113 5.622499 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650570 4.327994 47 H 4.723719 6.817598 6.074913 4.769186 4.904308 48 H 3.318258 5.105217 4.706136 4.427609 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190797205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792370126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3453 3304. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000079 0.000003788 0.000001197 2 9 0.000002215 0.000003268 0.000001498 3 9 -0.000001430 -0.000001095 -0.000000630 4 8 -0.000000684 -0.000000825 -0.000000425 5 7 0.000003479 -0.000000854 0.000000377 6 7 0.000003215 -0.000002531 -0.000000155 7 7 0.000005314 -0.000002002 0.000000403 8 7 -0.000001121 0.000000787 0.000000023 9 7 -0.000003089 -0.000005878 -0.000002481 10 6 0.000004365 -0.000003327 -0.000000133 11 6 0.000004512 -0.000000461 0.000000842 12 6 0.000002190 0.000000409 0.000000578 13 6 0.000000304 0.000000626 0.000000273 14 6 -0.000000723 0.000002310 0.000000595 15 6 -0.000002635 0.000002561 0.000000283 16 6 -0.000000575 0.000002165 0.000000600 17 6 -0.000000432 0.000002553 0.000000731 18 6 -0.000000957 0.000000950 0.000000022 19 6 -0.000002890 -0.000004636 -0.000002202 20 6 -0.000001398 -0.000000521 -0.000000448 21 6 -0.000001003 -0.000000537 -0.000000333 22 6 -0.000001306 -0.000001958 -0.000000926 23 6 -0.000002238 -0.000003325 -0.000001490 24 6 -0.000002716 -0.000003319 -0.000001454 25 6 -0.000002256 -0.000001920 -0.000001073 26 6 0.000000374 0.000000849 0.000000363 27 6 -0.000000556 -0.000000229 -0.000000240 28 6 -0.000000515 -0.000000036 -0.000000056 29 6 0.000000424 0.000001278 0.000000484 30 6 0.000001352 0.000002414 0.000000977 31 6 0.000001241 0.000002204 0.000000998 32 1 0.000004640 -0.000004621 -0.000000541 33 1 0.000004848 0.000000762 0.000001228 34 1 -0.000000905 -0.000000823 -0.000000432 35 1 0.000000021 0.000003479 0.000001101 36 1 -0.000000231 0.000003025 0.000000917 37 1 -0.000000317 0.000000536 0.000000108 38 1 -0.000001108 -0.000001893 -0.000000843 39 1 -0.000003416 -0.000004363 -0.000002091 40 1 -0.000002618 -0.000001907 -0.000001148 41 1 -0.000001331 -0.000001257 -0.000000680 42 1 0.000000421 0.000001416 0.000000537 43 1 0.000002108 0.000003431 0.000001522 44 1 0.000002840 0.000001671 0.000001102 45 1 0.000002107 -0.000000022 0.000000430 46 1 -0.000003380 0.000001406 -0.000000239 47 1 -0.000003350 0.000003687 0.000000499 48 1 -0.000002711 0.000002763 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000038 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= 4.55D-13 DEPred=-2.80D-12 R=-1.63D-01 Trust test=-1.63D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.62910520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 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-0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.850536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901582 8.100643 6.703097 2 9 0 -1.707124 11.025999 3.033220 3 9 0 2.316882 9.183276 -0.078985 4 8 0 1.179261 8.317511 4.484297 5 7 0 1.080599 11.284196 4.983506 6 7 0 2.361997 11.070253 5.345087 7 7 0 2.167779 13.017895 4.215790 8 7 0 -0.478477 7.325603 6.511442 9 7 0 3.572296 4.011992 12.032620 10 6 0 2.969841 12.136969 4.863553 11 6 0 0.986166 12.441969 4.309082 12 6 0 0.046463 10.312750 5.238652 13 6 0 0.063908 9.133620 4.236205 14 6 0 -1.255971 8.316077 4.393501 15 6 0 -1.256792 7.085945 3.485346 16 6 0 -1.425141 7.892685 5.822007 17 6 0 -2.169928 7.374419 8.070341 18 6 0 -0.876128 7.028273 7.795042 19 6 0 2.818164 4.523586 11.316155 20 6 0 0.069863 6.386681 8.713200 21 6 0 -0.204485 6.282008 10.080692 22 6 0 0.690270 5.670385 10.936740 23 6 0 1.888765 5.153224 10.434680 24 6 0 2.176299 5.255996 9.071158 25 6 0 1.271794 5.867333 8.223134 26 6 0 0.189268 9.631600 2.808899 27 6 0 1.219456 9.178801 1.991239 28 6 0 1.313076 9.636225 0.689983 29 6 0 0.414731 10.538085 0.151308 30 6 0 -0.614914 11.000290 0.959080 31 6 0 -0.705581 10.541022 2.257573 32 1 0 4.028962 12.287386 4.991087 33 1 0 0.050774 12.814654 3.926108 34 1 0 1.005181 7.864171 5.326162 35 1 0 -2.084651 8.969958 4.122713 36 1 0 -2.727105 7.230680 8.979656 37 1 0 -1.118536 6.693028 10.485057 38 1 0 0.472139 5.595879 11.992040 39 1 0 3.102262 4.855810 8.684572 40 1 0 1.487754 5.941888 7.167897 41 1 0 1.940009 8.476293 2.378045 42 1 0 0.523881 10.870690 -0.869985 43 1 0 -1.342554 11.711169 0.596758 44 1 0 -0.908145 10.830479 5.204917 45 1 0 0.196318 9.918706 6.241035 46 1 0 -0.403666 6.452331 3.719955 47 1 0 -2.170117 6.510819 3.625965 48 1 0 -1.192619 7.383762 2.440334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842771 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650095 4.215774 4.781974 0.000000 5 N 5.380498 3.411991 5.618815 3.010010 0.000000 6 N 6.194194 4.680217 5.743107 3.117277 1.348515 7 N 7.487622 4.514532 5.759482 4.810704 2.185649 8 N 2.551247 5.224991 7.395857 2.800230 4.520593 9 N 9.329093 12.572103 13.229105 9.013395 10.429933 10 C 7.358631 5.143770 5.794768 4.235359 2.076257 11 C 6.300238 3.299486 5.625391 4.132691 1.343207 12 C 3.965978 2.906497 5.891331 2.415214 1.441612 13 C 3.993336 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436924 3.823270 15 C 3.753514 3.991396 5.465748 2.906718 5.033209 16 C 1.731891 4.204106 7.105636 2.958522 4.299321 17 C 1.712331 6.238655 9.477075 4.996619 5.948179 18 C 2.538659 6.272744 8.765823 4.104606 5.463185 19 C 8.172585 11.461528 12.321251 7.984620 9.424830 20 C 3.975885 7.546067 9.495923 4.779381 6.238417 21 C 4.689340 8.627296 10.862490 6.113727 7.256350 22 C 6.060635 9.843563 11.676150 6.991453 8.191961 23 C 6.749772 10.109477 11.267732 6.776664 8.243619 24 C 6.283678 9.210353 9.958334 5.604128 7.365369 25 C 4.971444 7.900696 9.000715 4.471112 6.314598 26 C 5.202112 2.364523 3.614915 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661371 28 C 7.501926 4.067412 1.343168 4.019170 4.604802 29 C 7.737247 3.611890 2.346640 4.928514 4.934593 30 C 6.828656 2.344278 3.602020 4.779490 4.376228 31 C 5.526351 1.356436 4.054412 3.668096 3.342673 32 H 8.276004 6.190883 6.186465 4.912997 3.114369 33 H 6.216910 2.662093 5.861990 4.670048 2.126249 34 H 4.149056 4.755138 5.716311 0.971883 3.437975 35 H 2.842792 2.357292 6.088782 3.348066 4.014408 36 H 2.443358 7.127756 10.550517 6.053854 6.848271 37 H 4.411787 8.640078 11.384306 6.627815 7.495471 38 H 6.754907 10.700274 12.727221 8.017076 9.046918 39 H 7.106428 9.650865 9.805290 5.772661 7.688248 40 H 4.913505 7.290472 7.981939 3.597285 5.785983 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761195 4.498501 2.586098 5.967964 5.894429 43 H 7.263184 2.557091 4.498704 5.743642 5.029666 44 H 3.697341 2.322254 6.405755 3.345379 2.051825 45 H 3.621580 3.890921 6.706735 2.572183 2.056184 46 H 4.225596 4.805106 5.412151 2.562961 5.210232 47 H 3.539960 4.577396 6.403268 3.901179 5.932554 48 H 4.648184 3.725871 4.679937 3.267336 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842631 6.683927 0.000000 9 N 9.798315 12.007572 7.607377 0.000000 10 C 1.318799 1.356072 6.144564 10.852360 0.000000 11 C 2.201777 1.317803 5.759580 11.722014 2.082169 12 C 2.438614 3.586648 3.289164 9.914083 3.466210 13 C 3.203338 4.417497 2.956317 9.966140 4.225885 14 C 4.645502 5.818998 2.463982 10.009668 5.716436 15 C 5.694645 6.888343 3.133762 10.287136 6.728797 16 C 4.966569 6.461950 1.301182 8.865995 6.184533 17 C 6.451709 8.094572 2.300774 7.744592 7.706010 18 C 5.729340 7.612621 1.376286 6.844230 7.034478 19 C 8.872463 11.090152 6.465633 1.159209 9.981116 20 C 6.207569 8.282569 2.455604 5.378172 7.503030 21 C 7.206946 9.241043 3.728768 4.819448 8.460227 22 C 7.951090 10.066783 4.867133 3.501041 9.159517 23 C 7.819153 10.030230 5.070983 2.586522 8.998827 24 C 6.908233 9.155422 4.228860 3.502372 8.104409 25 C 6.045005 8.245735 2.849542 4.821492 7.312899 26 C 3.636306 4.166634 4.412746 11.318211 4.269667 27 C 4.016378 4.537245 5.171996 11.535211 4.479374 28 C 4.982636 4.959589 6.514446 12.860462 5.139773 29 C 5.572288 5.073722 7.181167 13.918537 5.593770 30 C 5.301316 4.735005 6.659629 13.747448 5.421015 31 C 4.384389 4.269159 5.337218 12.509197 4.779843 32 H 2.094159 2.144465 6.873702 10.875380 1.077325 33 H 3.224622 2.146378 6.090463 12.474114 3.139906 34 H 3.481418 5.398651 1.973875 8.148984 4.725536 35 H 5.067358 5.871765 3.315075 10.915544 6.010548 36 H 7.338350 8.952440 3.340273 7.704739 8.571416 37 H 7.595624 9.492498 4.074242 5.620214 8.829078 38 H 8.816027 10.882628 5.825167 3.481568 9.991982 39 H 7.093621 9.352160 4.862516 3.484593 8.223928 40 H 5.512447 7.697224 2.492321 5.633413 6.773892 41 H 3.963590 4.904624 4.925254 10.761281 4.543000 42 H 6.484259 5.760035 8.249717 14.926882 6.360789 43 H 6.056492 5.208394 7.413724 14.635984 6.081413 44 H 3.281915 3.901855 3.765073 10.638780 4.106363 45 H 2.611312 4.194431 2.693075 8.934705 3.809275 46 H 5.622735 7.068579 2.925850 9.532257 6.708462 47 H 6.654613 7.842657 3.442600 10.482905 7.720385 48 H 5.887537 6.796173 4.133678 11.228766 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435264 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864843 3.896771 2.549708 1.529042 0.000000 16 C 5.366501 2.891822 2.504387 1.499503 2.477731 17 C 7.056066 4.643774 4.773407 3.903997 4.683932 18 C 6.702847 4.263108 4.240457 3.656939 4.326860 19 C 10.731080 8.839275 8.886171 8.882832 9.191981 20 C 7.543366 5.242809 5.252542 4.913268 5.438698 21 C 8.524919 6.305172 6.508590 6.130840 6.726979 22 C 9.479861 7.377957 7.568586 7.321306 7.830590 23 C 9.563652 7.550728 7.589121 7.509251 7.869129 24 C 8.702413 6.692912 6.547896 6.559348 6.807064 25 C 7.656842 5.492750 5.293697 5.201157 5.506850 26 C 3.283864 2.527461 1.516873 2.516005 3.004835 27 C 4.009375 3.634205 2.525313 3.555684 3.569902 28 C 4.590963 4.769946 3.793247 4.696683 4.574079 29 C 4.608514 5.105631 4.333819 5.071959 5.082034 30 C 3.983015 4.384617 3.832076 4.405815 4.702778 31 C 3.268684 3.082939 2.547131 3.132969 3.707939 32 H 3.122121 4.452053 5.122278 6.637690 7.567129 33 H 1.077275 2.825299 3.694095 4.707784 5.892546 34 H 4.689461 2.631033 1.919766 2.487344 3.018404 35 H 4.638912 2.755005 2.157770 1.089770 2.154319 36 H 7.922132 5.584527 5.823338 4.937119 5.689482 37 H 8.696135 6.479535 6.811961 6.305572 7.012094 38 H 10.303447 8.248535 8.534357 8.253705 8.807573 39 H 9.009583 7.140761 6.878897 7.027156 7.141905 40 H 7.118671 4.990365 4.561722 4.567502 4.733137 41 H 4.512794 3.891165 2.721138 3.781801 3.657693 42 H 5.431884 6.152615 5.413148 6.115407 6.038543 43 H 4.442786 5.043027 4.676267 5.094056 5.453805 44 H 2.643451 1.086488 2.182342 2.664882 4.135216 45 H 3.274623 1.087427 2.157135 2.844458 4.210687 46 H 6.176930 4.172756 2.770280 2.157229 1.088271 47 H 6.753318 4.687073 3.498907 2.164192 1.088442 48 H 5.815907 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016262 2.496439 3.708750 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709945 1.398043 26 C 3.835227 6.192209 5.724859 10.265297 6.738288 27 C 4.829365 7.190216 6.534552 10.544238 7.369006 28 C 6.072514 8.468575 7.878826 11.887804 8.745120 29 C 6.522277 8.910687 8.509511 12.907537 9.521506 30 C 5.827670 8.132346 7.910470 12.688685 9.048795 31 C 4.498516 6.779378 6.559883 11.431720 7.715891 32 H 7.053444 8.487950 7.718831 10.087077 8.021653 33 H 5.477092 7.190434 7.022108 11.446094 8.014702 34 H 2.480552 4.225127 3.214564 7.094113 3.811800 35 H 2.117326 4.258730 4.326277 9.775143 5.691029 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824648 2.720400 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755261 4.030532 2.676094 4.581442 2.143879 41 H 4.850331 7.106895 6.274652 9.812485 6.928067 42 H 7.579575 9.970454 9.581592 13.930236 10.590085 43 H 6.472316 8.680230 8.600138 13.560177 9.809267 44 H 3.046099 4.663379 4.600711 9.539890 5.745597 45 H 2.628588 3.926688 3.452490 7.857369 4.313095 46 H 2.745296 4.784955 4.142616 8.473636 5.016078 47 H 2.699470 4.527503 4.395836 9.379289 5.559935 48 H 3.427649 5.714210 5.375820 10.151216 6.475869 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382391 0.000000 26 C 8.015846 9.055608 9.005370 7.893675 6.682478 27 C 8.709665 9.623461 9.377897 8.150411 7.057271 28 C 10.086583 11.005081 10.741873 9.496086 8.423456 29 C 10.820826 11.836215 11.701165 10.515100 9.365088 30 C 10.277862 11.387059 11.412432 10.324418 9.092492 31 C 8.921406 10.049848 10.130355 9.091847 7.832069 32 H 8.938161 9.501703 9.225477 8.337853 7.698389 33 H 8.978837 10.029881 10.219454 9.387370 8.259576 34 H 5.154812 6.032450 5.850378 4.711591 3.528583 35 H 6.801294 8.063395 8.378331 7.512411 6.140477 36 H 2.911335 4.235937 5.266800 5.286882 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862352 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291231 9.093197 8.715205 7.431280 6.435702 42 H 11.895539 12.902311 12.741578 11.536101 10.405661 43 H 10.987083 12.146550 12.256949 11.219048 9.957251 44 H 6.704991 7.876249 8.210015 7.452280 6.204401 45 H 5.303695 6.351525 6.569693 5.802654 4.636701 46 H 6.366134 7.340990 7.213214 6.059935 4.840249 47 H 6.751263 7.895288 8.042151 7.079268 5.778822 48 H 7.782373 8.869602 8.853237 7.735944 6.466349 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711267 2.385678 1.380301 32 H 5.153484 5.153224 5.736217 6.288576 6.283254 33 H 3.376265 4.281234 4.708325 4.423160 3.540947 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875664 4.947524 4.036205 36 H 7.235185 8.258843 9.530393 9.937293 9.110486 37 H 8.322798 9.153700 10.512784 11.132015 10.466632 38 H 10.034797 10.649499 12.031960 12.830886 12.333514 39 H 8.112782 8.187424 9.485093 10.598475 10.547761 40 H 5.856698 6.111250 7.459357 8.456295 8.279979 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433400 5.669314 6.125039 5.452244 46 H 3.359962 3.613394 4.718592 5.486201 5.324565 47 H 3.996695 4.612988 5.524562 5.913844 5.448512 48 H 2.664250 3.040058 3.796817 4.215800 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739145 0.000000 33 H 2.919843 4.151888 0.000000 34 H 4.416840 5.368460 5.232430 0.000000 35 H 2.801575 7.009684 4.402315 3.495442 0.000000 36 H 7.760884 9.333992 8.027186 5.261111 5.198820 37 H 9.092254 9.379621 9.047729 5.700522 6.826215 38 H 10.981863 10.317006 10.832706 7.061389 8.935765 39 H 9.387631 8.350385 9.762057 4.972615 8.039952 40 H 7.076301 7.173674 7.733629 2.705557 5.586093 41 H 3.358090 5.071109 4.978663 3.152775 4.414234 42 H 3.376667 6.974582 5.196665 6.903843 5.945104 43 H 2.129151 6.963859 3.774071 6.532879 4.527395 44 H 2.968443 5.152022 2.547907 3.531925 2.452930 45 H 4.131424 4.675701 3.710335 2.390055 3.254263 46 H 4.352827 7.437193 6.381862 2.560868 3.053911 47 H 4.501099 8.582591 6.690349 3.847694 2.510264 48 H 3.199827 7.603734 5.766119 3.659115 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267774 0.000000 38 H 4.688518 2.450506 0.000000 39 H 6.301476 4.942898 4.290057 0.000000 40 H 4.765343 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846377 10.142994 7.364171 5.437870 42 H 10.992453 12.210135 13.901727 11.580863 9.477853 43 H 9.605454 11.091005 13.059186 11.496307 9.191035 44 H 5.524112 6.711382 8.681662 7.992998 5.787222 45 H 4.824099 5.490498 7.199790 6.328372 4.282752 46 H 5.802470 6.807025 8.362293 6.283934 3.965643 47 H 5.430510 6.941625 8.820989 7.491764 5.123376 48 H 6.718691 8.074662 9.859160 7.989183 5.622566 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181934 6.118734 1.767684 0.000000 46 H 3.374901 6.438151 6.187992 4.650569 4.328000 47 H 4.723720 6.817600 6.074915 4.769184 4.904314 48 H 3.318262 5.105218 4.706135 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190749465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792322454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000017 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2944 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2295 246. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 0.000004098 0.000001359 2 9 0.000002200 0.000003254 0.000001513 3 9 -0.000001602 -0.000001035 -0.000000518 4 8 -0.000000512 -0.000000821 -0.000000338 5 7 0.000002915 -0.000001032 0.000001047 6 7 0.000003293 -0.000002710 -0.000000633 7 7 0.000005095 -0.000002081 0.000000705 8 7 -0.000000949 0.000000801 -0.000000039 9 7 -0.000003096 -0.000005900 -0.000002558 10 6 0.000004420 -0.000002866 -0.000000027 11 6 0.000004852 -0.000000911 0.000000026 12 6 0.000002372 0.000000780 0.000000687 13 6 0.000000166 0.000000536 0.000000475 14 6 -0.000000535 0.000002500 0.000000586 15 6 -0.000002792 0.000002507 0.000000199 16 6 -0.000001049 0.000002021 0.000000594 17 6 -0.000000518 0.000002400 0.000000733 18 6 -0.000000968 0.000001073 0.000000123 19 6 -0.000002758 -0.000004697 -0.000001952 20 6 -0.000001503 -0.000000496 -0.000000402 21 6 -0.000001005 -0.000000488 -0.000000218 22 6 -0.000001710 -0.000001760 -0.000000863 23 6 -0.000002108 -0.000003400 -0.000001477 24 6 -0.000002809 -0.000003233 -0.000001869 25 6 -0.000002081 -0.000002061 -0.000001175 26 6 0.000000426 0.000000854 0.000000322 27 6 -0.000000569 -0.000000319 -0.000000080 28 6 -0.000000293 -0.000000034 -0.000000529 29 6 0.000000437 0.000001265 0.000000592 30 6 0.000001261 0.000002436 0.000001160 31 6 0.000001189 0.000002236 0.000000706 32 1 0.000004659 -0.000004667 -0.000000491 33 1 0.000004935 0.000000916 0.000001273 34 1 -0.000000946 -0.000000802 -0.000000521 35 1 0.000000031 0.000003397 0.000001075 36 1 -0.000000214 0.000002923 0.000000914 37 1 -0.000000248 0.000000554 0.000000110 38 1 -0.000001104 -0.000001878 -0.000000762 39 1 -0.000003332 -0.000004429 -0.000002113 40 1 -0.000002615 -0.000001941 -0.000001142 41 1 -0.000001360 -0.000001223 -0.000000598 42 1 0.000000463 0.000001401 0.000000507 43 1 0.000002106 0.000003417 0.000001531 44 1 0.000002867 0.000001628 0.000001156 45 1 0.000002109 -0.000000101 0.000000390 46 1 -0.000003307 0.000001411 -0.000000232 47 1 -0.000003255 0.000003776 0.000000515 48 1 -0.000002643 0.000002701 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000082 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= 1.82D-11 DEPred=-2.85D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.02496132D-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: 0.43657 0.56343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 0.00000 1.85655 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 0.00000 -0.00000 1.88438 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 -0.00000 0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 -0.00000 -0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 -0.00000 0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 -0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 0.00000 2.10614 A44 2.24756 -0.00000 -0.00000 0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10839 A52 2.09817 0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A60 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A61 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.10302 -0.00000 -0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 -0.00000 0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 -0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 -0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 -0.00000 0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 0.00000 -0.00000 0.00000 3.13344 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22896 0.00000 0.00001 0.00000 0.00001 1.22898 D6 -0.86700 0.00000 0.00001 0.00000 0.00001 -0.86699 D7 -2.94916 0.00000 0.00001 0.00000 0.00001 -2.94915 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00825 -0.00000 -0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 -0.00000 -0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35969 -0.00000 -0.00001 -0.00000 -0.00001 -1.35971 D15 2.78519 0.00000 -0.00001 -0.00000 -0.00002 2.78518 D16 0.73746 -0.00000 -0.00001 -0.00000 -0.00002 0.73745 D17 1.69610 -0.00000 -0.00002 -0.00000 -0.00002 1.69609 D18 -0.44220 -0.00000 -0.00002 -0.00000 -0.00002 -0.44222 D19 -2.48992 -0.00000 -0.00002 -0.00000 -0.00002 -2.48994 D20 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 -0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 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0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.294864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100678 6.703111 2 9 0 -1.707136 11.025986 3.033203 3 9 0 2.316900 9.183275 -0.078972 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080580 11.284213 4.983508 6 7 0 2.361973 11.070286 5.345116 7 7 0 2.167763 13.017908 4.215785 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572289 4.011945 12.032595 10 6 0 2.969818 12.136999 4.863578 11 6 0 0.986152 12.441973 4.309060 12 6 0 0.046447 10.312764 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256772 7.085939 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169916 7.374449 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818159 4.523549 11.316136 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204463 6.282037 10.080697 22 6 0 0.690290 5.670402 10.936740 23 6 0 1.888762 5.153199 10.434668 24 6 0 2.176276 5.255942 9.071139 25 6 0 1.271774 5.867290 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313087 9.636221 0.689989 29 6 0 0.414738 10.538071 0.151304 30 6 0 -0.614915 11.000273 0.959068 31 6 0 -0.705585 10.541012 2.257563 32 1 0 4.028936 12.287427 4.991132 33 1 0 0.050765 12.814646 3.926062 34 1 0 1.005181 7.864186 5.326173 35 1 0 -2.084650 8.969949 4.122706 36 1 0 -2.727089 7.230719 8.979672 37 1 0 -1.118494 6.693089 10.485071 38 1 0 0.472175 5.595918 11.992045 39 1 0 3.102222 4.855725 8.684544 40 1 0 1.487718 5.941823 7.167878 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870671 -0.869991 43 1 0 -1.342559 11.711144 0.596738 44 1 0 -0.908164 10.830487 5.204905 45 1 0 0.196296 9.918725 6.241035 46 1 0 -0.403641 6.452334 3.719973 47 1 0 -2.170093 6.510807 3.625973 48 1 0 -1.192594 7.383749 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380468 3.411998 5.618819 3.010005 0.000000 6 N 6.194158 4.680230 5.743132 3.117280 1.348515 7 N 7.487594 4.514543 5.759477 4.810693 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520604 9 N 9.329093 12.572118 13.229086 9.013391 10.429963 10 C 7.358597 5.143785 5.794789 4.235357 2.076258 11 C 6.300214 3.299490 5.625373 4.132677 1.343207 12 C 3.965951 2.906498 5.891332 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753533 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958521 4.299318 17 C 1.712331 6.238652 9.477071 4.996611 5.948159 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172585 11.461542 12.321233 7.984616 9.424857 20 C 3.975885 7.546075 9.495914 4.779377 6.238427 21 C 4.689342 8.627297 10.862473 6.113712 7.256338 22 C 6.060636 9.843568 11.676131 6.991439 8.191958 23 C 6.749772 10.109490 11.267716 6.776660 8.243642 24 C 6.283676 9.210373 9.958326 5.604136 7.365414 25 C 4.971443 7.900714 9.000710 4.471122 6.314641 26 C 5.202105 2.364524 3.614915 2.348164 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828650 2.344278 3.602020 4.779490 4.376236 31 C 5.526343 1.356437 4.054412 3.668097 3.342680 32 H 8.275967 6.190899 6.186499 4.912998 3.114369 33 H 6.216894 2.662089 5.861955 4.670031 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088781 3.348067 4.014410 36 H 2.443359 7.127752 10.550513 6.053844 6.848247 37 H 4.411789 8.640071 11.384285 6.627792 7.495435 38 H 6.754908 10.700275 12.727198 8.017057 9.046902 39 H 7.106427 9.650891 9.805286 5.772678 7.688313 40 H 4.913502 7.290496 7.981942 3.597313 5.786049 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894435 43 H 7.263178 2.557091 4.498704 5.743642 5.029674 44 H 3.697316 2.322254 6.405755 3.345379 2.051825 45 H 3.621544 3.890921 6.706738 2.572183 2.056183 46 H 4.225612 4.805106 5.412150 2.562962 5.210230 47 H 3.539990 4.577395 6.403265 3.901180 5.932553 48 H 4.648203 3.725872 4.679934 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683936 0.000000 9 N 9.798337 12.007605 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852385 0.000000 11 C 2.201777 1.317803 5.759592 11.722050 2.082169 12 C 2.438614 3.586648 3.289178 9.914110 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694651 6.888340 3.133748 10.287108 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451678 8.094554 2.300774 7.744592 7.705982 18 C 5.729329 7.612619 1.376286 6.844229 7.034468 19 C 8.872482 11.090182 6.465631 1.159209 9.981138 20 C 6.207568 8.282578 2.455603 5.378172 7.503031 21 C 7.206917 9.241029 3.728766 4.819448 8.460199 22 C 7.951071 10.066778 4.867131 3.501042 9.159499 23 C 7.819167 10.030254 5.070981 2.586522 8.998843 24 C 6.908279 9.155471 4.228859 3.502371 8.104457 25 C 6.045048 8.245779 2.849542 4.821491 7.312942 26 C 3.636323 4.166633 4.412748 11.318212 4.269680 27 C 4.016398 4.537240 5.171994 11.535202 4.479389 28 C 4.982661 4.959587 6.514444 12.860450 5.139795 29 C 5.572312 5.073726 7.181166 13.918532 5.593794 30 C 5.301338 4.735013 6.659631 13.747451 5.421038 31 C 4.384407 4.269165 5.337221 12.509203 4.779861 32 H 2.094159 2.144465 6.873706 10.875400 1.077325 33 H 3.224622 2.146377 6.090477 12.474155 3.139906 34 H 3.481425 5.398648 1.973874 8.148982 4.725539 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338312 8.952416 3.340273 7.704739 8.571380 37 H 7.595567 9.492459 4.074239 5.620215 8.829022 38 H 8.815991 10.882609 5.825165 3.481569 9.991946 39 H 7.093695 9.352233 4.862516 3.484591 8.224005 40 H 5.512523 7.697291 2.492322 5.633413 6.773966 41 H 3.963607 4.904614 4.925249 10.761265 4.543010 42 H 6.484285 5.760040 8.249715 14.926874 6.360815 43 H 6.056513 5.208406 7.413727 14.635990 6.081437 44 H 3.281914 3.901858 3.765090 10.638812 4.106363 45 H 2.611306 4.194431 2.693091 8.934738 3.809271 46 H 5.622739 7.068573 2.925831 9.532219 6.708463 47 H 6.654617 7.842655 3.442583 10.482870 7.720388 48 H 5.887548 6.796171 4.133666 11.228736 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696515 2.529291 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477732 17 C 7.056054 4.643760 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731113 8.839301 8.886175 8.882827 9.191955 20 C 7.543381 5.242821 5.252543 4.913265 5.438684 21 C 8.524915 6.305168 6.508582 6.130837 6.726972 22 C 9.479866 7.377960 7.568581 7.321302 7.830577 23 C 9.563681 7.550751 7.589124 7.509247 7.869105 24 C 8.702461 6.692951 6.547909 6.559344 6.807032 25 C 7.656886 5.492789 5.293711 5.201153 5.506820 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009358 3.634206 2.525313 3.555684 3.569901 28 C 4.590948 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637694 7.567136 33 H 1.077275 2.825299 3.694082 4.707778 5.892534 34 H 4.689457 2.631039 1.919767 2.487341 3.018396 35 H 4.638913 2.755006 2.157771 1.089770 2.154320 36 H 7.922117 5.584510 5.823330 4.937120 5.689492 37 H 8.696109 6.479511 6.811944 6.305568 7.012095 38 H 10.303440 8.248528 8.534346 8.253701 8.807564 39 H 9.009648 7.140814 6.878917 7.027152 7.141865 40 H 7.118733 4.990422 4.561748 4.567498 4.733096 41 H 4.512774 3.891165 2.721138 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176919 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534547 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498516 6.779374 6.559883 11.431726 7.715894 32 H 7.053438 8.487917 7.718817 10.087093 8.021648 33 H 5.477093 7.190433 7.022119 11.446132 8.014723 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560183 9.809271 44 H 3.046101 4.663370 4.600720 9.539921 5.745615 45 H 2.628583 3.926667 3.452491 7.857400 4.313111 46 H 2.745295 4.784959 4.142605 8.473600 5.016056 47 H 2.699470 4.527516 4.395829 9.379257 5.559918 48 H 3.427649 5.714217 5.375814 10.151188 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005371 7.893683 6.682488 27 C 8.709651 9.623448 9.377889 8.150411 7.057273 28 C 10.086570 11.005067 10.741864 9.496084 8.423456 29 C 10.820817 11.836205 11.701161 10.515101 9.365091 30 C 10.277856 11.387055 11.412434 10.324426 9.092500 31 C 8.921402 10.049847 10.130360 9.091859 7.832081 32 H 8.938123 9.501675 9.225488 8.337900 7.698431 33 H 8.978844 10.029896 10.219488 9.387418 8.259620 34 H 5.154798 6.032438 5.850375 4.711600 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715191 7.431274 6.435699 42 H 11.895529 12.902301 12.741572 11.536101 10.405663 43 H 10.987080 12.146550 12.256954 11.219059 9.957262 44 H 6.704994 7.876260 8.210043 7.452321 6.204440 45 H 5.303689 6.351530 6.569721 5.802702 4.636749 46 H 6.366120 7.340969 7.213182 6.059893 4.840210 47 H 6.751259 7.895276 8.042122 7.079226 5.778782 48 H 7.782365 8.869588 8.853212 7.735911 6.466320 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153501 5.153247 5.736249 6.288609 6.283283 33 H 3.376241 4.281203 4.708291 4.423129 3.540922 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322782 9.153680 10.512766 11.132000 10.466621 38 H 10.034786 10.649481 12.031942 12.830873 12.333506 39 H 8.112797 8.187430 9.485096 10.598481 10.547775 40 H 5.856716 6.111261 7.459365 8.456305 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359962 3.613393 4.718591 5.486200 5.324564 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739168 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368463 5.232425 0.000000 35 H 2.801575 7.009690 4.402314 3.495440 0.000000 36 H 7.760880 9.333950 8.027184 5.261101 5.198823 37 H 9.092243 9.379553 9.047719 5.700500 6.826216 38 H 10.981857 10.316958 10.832713 7.061373 8.935766 39 H 9.387649 8.350466 9.762118 4.972633 8.039953 40 H 7.076320 7.173751 7.733685 2.705587 5.586092 41 H 3.358089 5.071127 4.978633 3.152772 4.414233 42 H 3.376667 6.974618 5.196634 6.903842 5.945103 43 H 2.129151 6.963889 3.774052 6.532880 4.527395 44 H 2.968443 5.152021 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390062 3.254261 46 H 4.352827 7.437197 6.381847 2.560857 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199827 7.603746 5.766103 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846354 10.142971 7.364172 5.437878 42 H 10.992451 12.210120 13.901714 11.580868 9.477860 43 H 9.605452 11.090996 13.059183 11.496323 9.191050 44 H 5.524101 6.711367 8.681665 7.993051 5.787274 45 H 4.824074 5.490468 7.199783 6.328436 4.282821 46 H 5.802476 6.807020 8.362277 6.283884 3.965591 47 H 5.430526 6.941636 8.820984 7.491711 5.123321 48 H 6.718701 8.074662 9.859149 7.989143 5.622528 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769186 4.904310 48 H 3.318259 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190532127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792105073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000015 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2211 204. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000003824 0.000001232 2 9 0.000002257 0.000003241 0.000001466 3 9 -0.000001421 -0.000001101 -0.000000649 4 8 -0.000000639 -0.000000822 -0.000000395 5 7 0.000003284 -0.000000784 0.000000466 6 7 0.000003244 -0.000002639 -0.000000222 7 7 0.000005178 -0.000002069 0.000000510 8 7 -0.000001008 0.000000798 -0.000000053 9 7 -0.000003064 -0.000005898 -0.000002462 10 6 0.000004419 -0.000003155 -0.000000172 11 6 0.000004632 -0.000000569 0.000000678 12 6 0.000002261 0.000000482 0.000000591 13 6 0.000000242 0.000000601 0.000000236 14 6 -0.000000685 0.000002363 0.000000621 15 6 -0.000002690 0.000002572 0.000000276 16 6 -0.000000826 0.000002200 0.000000495 17 6 -0.000000490 0.000002544 0.000000698 18 6 -0.000001002 0.000000929 0.000000223 19 6 -0.000002941 -0.000004594 -0.000002240 20 6 -0.000001418 -0.000000519 -0.000000405 21 6 -0.000001002 -0.000000523 -0.000000332 22 6 -0.000001361 -0.000001929 -0.000000940 23 6 -0.000002187 -0.000003361 -0.000001456 24 6 -0.000002731 -0.000003310 -0.000001488 25 6 -0.000002221 -0.000001950 -0.000001086 26 6 0.000000359 0.000000900 0.000000293 27 6 -0.000000617 -0.000000235 -0.000000131 28 6 -0.000000463 -0.000000052 -0.000000121 29 6 0.000000390 0.000001315 0.000000485 30 6 0.000001299 0.000002411 0.000001103 31 6 0.000001259 0.000002178 0.000000952 32 1 0.000004645 -0.000004639 -0.000000524 33 1 0.000004911 0.000000781 0.000001264 34 1 -0.000000908 -0.000000830 -0.000000442 35 1 0.000000048 0.000003434 0.000001109 36 1 -0.000000207 0.000002992 0.000000911 37 1 -0.000000297 0.000000543 0.000000106 38 1 -0.000001109 -0.000001888 -0.000000828 39 1 -0.000003402 -0.000004376 -0.000002101 40 1 -0.000002615 -0.000001914 -0.000001174 41 1 -0.000001329 -0.000001254 -0.000000667 42 1 0.000000439 0.000001415 0.000000511 43 1 0.000002118 0.000003424 0.000001519 44 1 0.000002842 0.000001665 0.000001117 45 1 0.000002112 -0.000000047 0.000000448 46 1 -0.000003353 0.000001391 -0.000000239 47 1 -0.000003319 0.000003711 0.000000499 48 1 -0.000002689 0.000002743 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005898 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000033 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= -1.73D-11 DEPred=-3.29D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.76064517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68721 0.31279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 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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 0.000010 0.000004 NO Predicted change in Energy=-5.264375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100670 6.703108 2 9 0 -1.707131 11.025990 3.033209 3 9 0 2.316894 9.183275 -0.078976 4 8 0 1.179264 8.317525 4.484307 5 7 0 1.080586 11.284208 4.983507 6 7 0 2.361982 11.070276 5.345103 7 7 0 2.167766 13.017905 4.215785 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572292 4.011961 12.032603 10 6 0 2.969825 12.136990 4.863567 11 6 0 0.986155 12.441972 4.309067 12 6 0 0.046453 10.312759 5.238651 13 6 0 0.063908 9.133626 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256778 7.085941 3.485353 16 6 0 -1.425140 7.892689 5.822009 17 6 0 -2.169920 7.374440 8.070350 18 6 0 -0.876125 7.028279 7.795045 19 6 0 2.818160 4.523561 11.316142 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204471 6.282026 10.080695 22 6 0 0.690283 5.670395 10.936740 23 6 0 1.888763 5.153207 10.434672 24 6 0 2.176283 5.255960 9.071145 25 6 0 1.271780 5.867304 8.223125 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991245 28 6 0 1.313084 9.636222 0.689987 29 6 0 0.414736 10.538076 0.151306 30 6 0 -0.614914 11.000279 0.959073 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028944 12.287416 4.991113 33 1 0 0.050766 12.814649 3.926078 34 1 0 1.005181 7.864180 5.326169 35 1 0 -2.084650 8.969952 4.122708 36 1 0 -2.727095 7.230707 8.979668 37 1 0 -1.118509 6.693067 10.485066 38 1 0 0.472162 5.595904 11.992043 39 1 0 3.102235 4.855754 8.684553 40 1 0 1.487729 5.941845 7.167884 41 1 0 1.940018 8.476301 2.378057 42 1 0 0.523888 10.870678 -0.869988 43 1 0 -1.342556 11.711153 0.596745 44 1 0 -0.908157 10.830483 5.204910 45 1 0 0.196306 9.918718 6.241035 46 1 0 -0.403649 6.452333 3.719968 47 1 0 -2.170100 6.510811 3.625971 48 1 0 -1.192601 7.383753 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380477 3.411994 5.618818 3.010007 0.000000 6 N 6.194170 4.680224 5.743122 3.117279 1.348515 7 N 7.487602 4.514537 5.759480 4.810698 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520601 9 N 9.329093 12.572112 13.229091 9.013391 10.429953 10 C 7.358608 5.143778 5.794782 4.235359 2.076258 11 C 6.300220 3.299486 5.625379 4.132682 1.343207 12 C 3.965959 2.906498 5.891332 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753528 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477073 4.996614 5.948166 18 C 2.538659 6.272747 8.765819 4.104603 5.463185 19 C 8.172585 11.461537 12.321239 7.984617 9.424849 20 C 3.975886 7.546072 9.495917 4.779378 6.238425 21 C 4.689341 8.627296 10.862479 6.113717 7.256343 22 C 6.060636 9.843566 11.676138 6.991444 8.191960 23 C 6.749772 10.109485 11.267721 6.776661 8.243635 24 C 6.283677 9.210365 9.958328 5.604133 7.365399 25 C 4.971443 7.900707 9.000711 4.471118 6.314628 26 C 5.202107 2.364523 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828652 2.344278 3.602020 4.779490 4.376232 31 C 5.526345 1.356436 4.054412 3.668097 3.342676 32 H 8.275979 6.190892 6.186487 4.912999 3.114369 33 H 6.216896 2.662089 5.861969 4.670038 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550515 6.053848 6.848255 37 H 4.411788 8.640074 11.384293 6.627800 7.495448 38 H 6.754908 10.700274 12.727206 8.017063 9.046909 39 H 7.106427 9.650881 9.805286 5.772671 7.688291 40 H 4.913503 7.290487 7.981940 3.597303 5.786027 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263180 2.557091 4.498704 5.743642 5.029670 44 H 3.697321 2.322255 6.405756 3.345379 2.051825 45 H 3.621556 3.890922 6.706736 2.572182 2.056183 46 H 4.225608 4.805107 5.412151 2.562961 5.210230 47 H 3.539982 4.577396 6.403266 3.901179 5.932553 48 H 4.648198 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683934 0.000000 9 N 9.798332 12.007596 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852380 0.000000 11 C 2.201777 1.317803 5.759588 11.722039 2.082169 12 C 2.438614 3.586648 3.289174 9.914100 3.466210 13 C 3.203343 4.417495 2.956320 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888341 3.133752 10.287116 6.728800 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451690 8.094560 2.300774 7.744592 7.705993 18 C 5.729335 7.612621 1.376286 6.844229 7.034474 19 C 8.872478 11.090174 6.465632 1.159209 9.981134 20 C 6.207572 8.282577 2.455603 5.378172 7.503034 21 C 7.206930 9.241036 3.728767 4.819448 8.460212 22 C 7.951081 10.066782 4.867132 3.501042 9.159509 23 C 7.819165 10.030248 5.070982 2.586522 8.998841 24 C 6.908266 9.155457 4.228859 3.502371 8.104443 25 C 6.045036 8.245766 2.849542 4.821491 7.312930 26 C 3.636316 4.166633 4.412747 11.318211 4.269675 27 C 4.016390 4.537242 5.171995 11.535204 4.479383 28 C 4.982650 4.959588 6.514445 12.860453 5.139786 29 C 5.572301 5.073723 7.181166 13.918533 5.593784 30 C 5.301327 4.735008 6.659630 13.747449 5.421028 31 C 4.384399 4.269161 5.337220 12.509200 4.779853 32 H 2.094159 2.144465 6.873707 10.875397 1.077325 33 H 3.224622 2.146377 6.090472 12.474141 3.139906 34 H 3.481424 5.398651 1.973875 8.148982 4.725540 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338327 8.952424 3.340273 7.704739 8.571393 37 H 7.595590 9.492474 4.074240 5.620214 8.829044 38 H 8.816007 10.882617 5.825166 3.481569 9.991962 39 H 7.093672 9.352210 4.862515 3.484592 8.223982 40 H 5.512499 7.697270 2.492321 5.633413 6.773944 41 H 3.963600 4.904619 4.925251 10.761269 4.543007 42 H 6.484273 5.760036 8.249716 14.926876 6.360803 43 H 6.056503 5.208399 7.413726 14.635987 6.081425 44 H 3.281914 3.901857 3.765083 10.638799 4.106363 45 H 2.611308 4.194431 2.693086 8.934726 3.809272 46 H 5.622737 7.068575 2.925836 9.532230 6.708463 47 H 6.654615 7.842656 3.442588 10.482880 7.720387 48 H 5.887543 6.796172 4.133669 11.228744 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056057 4.643765 4.773402 3.903998 4.683937 18 C 6.702850 4.263110 4.240456 3.656938 4.326855 19 C 10.731103 8.839291 8.886173 8.882828 9.191962 20 C 7.543377 5.242817 5.252542 4.913266 5.438688 21 C 8.524917 6.305170 6.508585 6.130838 6.726973 22 C 9.479865 7.377959 7.568583 7.321303 7.830580 23 C 9.563672 7.550743 7.589123 7.509248 7.869112 24 C 8.702446 6.692937 6.547904 6.559344 6.807041 25 C 7.656872 5.492775 5.293706 5.201154 5.506829 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009364 3.634205 2.525313 3.555683 3.569901 28 C 4.590953 4.769947 3.793247 4.696683 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637692 7.567134 33 H 1.077275 2.825299 3.694087 4.707780 5.892538 34 H 4.689460 2.631037 1.919766 2.487342 3.018397 35 H 4.638911 2.755006 2.157770 1.089769 2.154319 36 H 7.922122 5.584515 5.823333 4.937120 5.689489 37 H 8.696119 6.479520 6.811950 6.305570 7.012094 38 H 10.303444 8.248531 8.534350 8.253702 8.807566 39 H 9.009627 7.140795 6.878909 7.027153 7.141877 40 H 7.118712 4.990402 4.561739 4.567499 4.733108 41 H 4.512781 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038543 43 H 4.442783 5.043028 4.676267 5.094056 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135217 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427313 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369002 28 C 6.072514 8.468573 7.878823 11.887797 8.745116 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779375 6.559883 11.431723 7.715893 32 H 7.053442 8.487930 7.718824 10.087092 8.021653 33 H 5.477092 7.190432 7.022115 11.446119 8.014716 34 H 2.480550 4.225121 3.214560 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676094 4.581443 2.143879 41 H 4.850329 7.106890 6.274647 9.812474 6.928060 42 H 7.579575 9.970453 9.581590 13.930231 10.590083 43 H 6.472315 8.680229 8.600139 13.560181 9.809269 44 H 3.046099 4.663371 4.600715 9.539909 5.745608 45 H 2.628586 3.926675 3.452491 7.857388 4.313106 46 H 2.745295 4.784957 4.142608 8.473610 5.016062 47 H 2.699470 4.527512 4.395831 9.379266 5.559922 48 H 3.427649 5.714215 5.375816 10.151195 6.475858 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893680 6.682484 27 C 8.709656 9.623452 9.377891 8.150410 7.057272 28 C 10.086575 11.005072 10.741867 9.496084 8.423456 29 C 10.820820 11.836208 11.701162 10.515100 9.365089 30 C 10.277858 11.387056 11.412433 10.324423 9.092497 31 C 8.921403 10.049847 10.130358 9.091854 7.832076 32 H 8.938140 9.501689 9.225489 8.337888 7.698421 33 H 8.978842 10.029891 10.219477 9.387402 8.259605 34 H 5.154803 6.032442 5.850376 4.711596 3.528589 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291219 9.093184 8.715195 7.431275 6.435699 42 H 11.895533 12.902304 12.741573 11.536100 10.405662 43 H 10.987081 12.146550 12.256952 11.219055 9.957258 44 H 6.704992 7.876255 8.210032 7.452305 6.204425 45 H 5.303691 6.351528 6.569711 5.802685 4.636732 46 H 6.366123 7.340974 7.213190 6.059905 4.840221 47 H 6.751260 7.895279 8.042130 7.079239 5.778794 48 H 7.782367 8.869592 8.853219 7.735920 6.466328 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153494 5.153239 5.736236 6.288595 6.283270 33 H 3.376250 4.281215 4.708304 4.423140 3.540931 34 H 3.182158 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322788 9.153687 10.512772 11.132005 10.466625 38 H 10.034790 10.649487 12.031948 12.830878 12.333509 39 H 8.112791 8.187427 9.485094 10.598478 10.547769 40 H 5.856709 6.111257 7.459361 8.456301 8.279988 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359962 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739158 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368465 5.232428 0.000000 35 H 2.801574 7.009688 4.402313 3.495441 0.000000 36 H 7.760882 9.333966 8.027183 5.261104 5.198823 37 H 9.092247 9.379580 9.047723 5.700508 6.826217 38 H 10.981859 10.316979 10.832711 7.061378 8.935766 39 H 9.387642 8.350442 9.762098 4.972626 8.039952 40 H 7.076313 7.173728 7.733667 2.705576 5.586092 41 H 3.358089 5.071121 4.978645 3.152773 4.414233 42 H 3.376667 6.974602 5.196646 6.903842 5.945103 43 H 2.129151 6.963875 3.774057 6.532879 4.527394 44 H 2.968444 5.152022 2.547912 3.531929 2.452932 45 H 4.131425 4.675697 3.710339 2.390060 3.254263 46 H 4.352828 7.437196 6.381852 2.560858 3.053911 47 H 4.501099 8.582594 6.690343 3.847687 2.510264 48 H 3.199828 7.603742 5.766109 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180141 8.846361 10.142979 7.364170 5.437875 42 H 10.992451 12.210125 13.901718 11.580865 9.477857 43 H 9.605453 11.090999 13.059184 11.496316 9.191044 44 H 5.524103 6.711371 8.681663 7.993031 5.787255 45 H 4.824083 5.490479 7.199786 6.328413 4.282796 46 H 5.802474 6.807020 8.362280 6.283898 3.965606 47 H 5.430521 6.941632 8.820984 7.491727 5.123338 48 H 6.718698 8.074662 9.859152 7.989154 5.622539 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650568 4.327996 47 H 4.723718 6.817599 6.074915 4.769185 4.904312 48 H 3.318258 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191214684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792787620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2730 373. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000060 0.000003868 0.000001219 2 9 0.000002203 0.000003252 0.000001504 3 9 -0.000001462 -0.000001084 -0.000000598 4 8 -0.000000652 -0.000000866 -0.000000380 5 7 0.000003248 -0.000000912 0.000000502 6 7 0.000003201 -0.000002564 -0.000000176 7 7 0.000005271 -0.000001997 0.000000416 8 7 -0.000001110 0.000000749 0.000000041 9 7 -0.000003114 -0.000005883 -0.000002519 10 6 0.000004418 -0.000003194 -0.000000132 11 6 0.000004585 -0.000000611 0.000000696 12 6 0.000002246 0.000000492 0.000000595 13 6 0.000000267 0.000000701 0.000000346 14 6 -0.000000672 0.000002339 0.000000569 15 6 -0.000002669 0.000002531 0.000000257 16 6 -0.000000675 0.000002165 0.000000606 17 6 -0.000000366 0.000002539 0.000000734 18 6 -0.000000957 0.000000959 0.000000052 19 6 -0.000002642 -0.000004784 -0.000001955 20 6 -0.000001433 -0.000000501 -0.000000493 21 6 -0.000000981 -0.000000504 -0.000000337 22 6 -0.000001517 -0.000001845 -0.000000842 23 6 -0.000002334 -0.000003279 -0.000001515 24 6 -0.000002738 -0.000003285 -0.000001755 25 6 -0.000002273 -0.000001944 -0.000001104 26 6 0.000000306 0.000000870 0.000000386 27 6 -0.000000569 -0.000000244 -0.000000180 28 6 -0.000000493 0.000000030 -0.000000256 29 6 0.000000412 0.000001264 0.000000541 30 6 0.000001350 0.000002383 0.000001050 31 6 0.000001307 0.000002180 0.000000875 32 1 0.000004655 -0.000004630 -0.000000517 33 1 0.000004898 0.000000795 0.000001232 34 1 -0.000000901 -0.000000804 -0.000000484 35 1 0.000000021 0.000003443 0.000001102 36 1 -0.000000225 0.000002992 0.000000922 37 1 -0.000000292 0.000000566 0.000000115 38 1 -0.000001078 -0.000001883 -0.000000820 39 1 -0.000003376 -0.000004420 -0.000002088 40 1 -0.000002629 -0.000001938 -0.000001126 41 1 -0.000001310 -0.000001268 -0.000000644 42 1 0.000000431 0.000001402 0.000000551 43 1 0.000002104 0.000003424 0.000001519 44 1 0.000002890 0.000001653 0.000001127 45 1 0.000002103 -0.000000024 0.000000382 46 1 -0.000003372 0.000001409 -0.000000241 47 1 -0.000003329 0.000003712 0.000000501 48 1 -0.000002688 0.000002745 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000028 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= 1.00D-11 DEPred=-5.26D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.50117995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 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-0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000035 0.000004 NO Predicted change in Energy=-1.114099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100706 6.703123 2 9 0 -1.707145 11.025975 3.033188 3 9 0 2.316914 9.183275 -0.078960 4 8 0 1.179270 8.317550 4.484324 5 7 0 1.080565 11.284227 4.983510 6 7 0 2.361954 11.070312 5.345141 7 7 0 2.167750 13.017918 4.215780 8 7 0 -0.478477 7.325598 6.511441 9 7 0 3.572284 4.011907 12.032575 10 6 0 2.969800 12.137023 4.863599 11 6 0 0.986142 12.441976 4.309042 12 6 0 0.046433 10.312776 5.238648 13 6 0 0.063906 9.133637 4.236212 14 6 0 -1.255963 8.316076 4.393504 15 6 0 -1.256755 7.085934 3.485363 16 6 0 -1.425137 7.892696 5.822013 17 6 0 -2.169907 7.374472 8.070363 18 6 0 -0.876118 7.028291 7.795050 19 6 0 2.818154 4.523519 11.316121 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204444 6.282060 10.080701 22 6 0 0.690306 5.670415 10.936740 23 6 0 1.888760 5.153179 10.434657 24 6 0 2.176257 5.255898 9.071123 25 6 0 1.271758 5.867256 8.223109 26 6 0 0.189271 9.631603 2.808901 27 6 0 1.219472 9.178809 1.991256 28 6 0 1.313097 9.636218 0.689994 29 6 0 0.414743 10.538059 0.151301 30 6 0 -0.614916 11.000259 0.959059 31 6 0 -0.705588 10.541004 2.257556 32 1 0 4.028915 12.287459 4.991169 33 1 0 0.050759 12.814639 3.926025 34 1 0 1.005182 7.864199 5.326181 35 1 0 -2.084650 8.969941 4.122701 36 1 0 -2.727076 7.230749 8.979685 37 1 0 -1.118461 6.693140 10.485082 38 1 0 0.472204 5.595951 11.992048 39 1 0 3.102189 4.855655 8.684520 40 1 0 1.487688 5.941771 7.167863 41 1 0 1.940032 8.476317 2.378077 42 1 0 0.523897 10.870654 -0.869995 43 1 0 -1.342564 11.711122 0.596722 44 1 0 -0.908179 10.830495 5.204895 45 1 0 0.196279 9.918742 6.241035 46 1 0 -0.403621 6.452336 3.719989 47 1 0 -2.170073 6.510796 3.625979 48 1 0 -1.192574 7.383739 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380445 3.412005 5.618822 3.010001 0.000000 6 N 6.194129 4.680241 5.743154 3.117283 1.348515 7 N 7.487573 4.514552 5.759474 4.810683 2.185650 8 N 2.551247 5.225003 7.395848 2.800231 4.520612 9 N 9.329093 12.572131 13.229070 9.013388 10.429987 10 C 7.358570 5.143797 5.794807 4.235354 2.076258 11 C 6.300196 3.299494 5.625359 4.132665 1.343207 12 C 3.965930 2.906500 5.891334 2.415212 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789682 2.436926 3.823270 15 C 3.753548 3.991395 5.465743 2.906719 5.033208 16 C 1.731890 4.204106 7.105634 2.958521 4.299315 17 C 1.712331 6.238650 9.477068 4.996604 5.948144 18 C 2.538659 6.272751 8.765812 4.104597 5.463183 19 C 8.172584 11.461555 12.321219 7.984614 9.424879 20 C 3.975885 7.546082 9.495905 4.779373 6.238435 21 C 4.689343 8.627298 10.862459 6.113699 7.256328 22 C 6.060637 9.843572 11.676116 6.991428 8.191956 23 C 6.749771 10.109501 11.267704 6.776657 8.243661 24 C 6.283675 9.210388 9.958318 5.604143 7.365452 25 C 4.971441 7.900729 9.000705 4.471130 6.314676 26 C 5.202099 2.364524 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501922 4.067412 1.343168 4.019171 4.604810 29 C 7.737242 3.611890 2.346640 4.928514 4.934605 30 C 6.828646 2.344278 3.602020 4.779490 4.376243 31 C 5.526337 1.356437 4.054412 3.668097 3.342686 32 H 8.275938 6.190914 6.186527 4.912998 3.114370 33 H 6.216882 2.662087 5.861926 4.670016 2.126249 34 H 4.149039 4.755141 5.716307 0.971883 3.437979 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127750 10.550510 6.053837 6.848229 37 H 4.411791 8.640065 11.384268 6.627772 7.495405 38 H 6.754910 10.700276 12.727180 8.017042 9.046889 39 H 7.106425 9.650912 9.805281 5.772693 7.688367 40 H 4.913499 7.290516 7.981943 3.597336 5.786103 41 H 6.502931 4.497981 2.584350 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894441 43 H 7.263174 2.557091 4.498704 5.743642 5.029682 44 H 3.697296 2.322255 6.405754 3.345379 2.051825 45 H 3.621515 3.890921 6.706740 2.572182 2.056182 46 H 4.225625 4.805106 5.412149 2.562962 5.210228 47 H 3.540014 4.577395 6.403263 3.901180 5.932553 48 H 4.648217 3.725873 4.679931 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683943 0.000000 9 N 9.798355 12.007632 7.607373 0.000000 10 C 1.318799 1.356071 6.144576 10.852406 0.000000 11 C 2.201777 1.317803 5.759601 11.722080 2.082169 12 C 2.438614 3.586647 3.289189 9.914132 3.466210 13 C 3.203351 4.417490 2.956324 9.966148 4.225892 14 C 4.645509 5.818996 2.463978 10.009657 5.716441 15 C 5.694656 6.888337 3.133737 10.287084 6.728804 16 C 4.966559 6.461944 1.301183 8.865992 6.184524 17 C 6.451653 8.094539 2.300774 7.744592 7.705960 18 C 5.729320 7.612618 1.376286 6.844229 7.034461 19 C 8.872498 11.090206 6.465630 1.159209 9.981156 20 C 6.207567 8.282585 2.455603 5.378171 7.503031 21 C 7.206892 9.241017 3.728764 4.819448 8.460176 22 C 7.951055 10.066774 4.867130 3.501042 9.159484 23 C 7.819179 10.030274 5.070980 2.586522 8.998856 24 C 6.908317 9.155511 4.228858 3.502371 8.104495 25 C 6.045083 8.245815 2.849542 4.821490 7.312977 26 C 3.636337 4.166632 4.412749 11.318212 4.269690 27 C 4.016416 4.537235 5.171992 11.535194 4.479402 28 C 4.982682 4.959586 6.514441 12.860441 5.139812 29 C 5.572333 5.073729 7.181165 13.918527 5.593814 30 C 5.301356 4.735020 6.659632 13.747453 5.421057 31 C 4.384423 4.269171 5.337224 12.509208 4.779876 32 H 2.094159 2.144465 6.873709 10.875416 1.077325 33 H 3.224622 2.146376 6.090488 12.474189 3.139906 34 H 3.481430 5.398646 1.973873 8.148980 4.725540 35 H 5.067367 5.871771 3.315077 10.915544 6.010558 36 H 7.338282 8.952399 3.340273 7.704739 8.571352 37 H 7.595520 9.492426 4.074237 5.620216 8.828976 38 H 8.815961 10.882593 5.825164 3.481570 9.991917 39 H 7.093756 9.352292 4.862516 3.484590 8.224068 40 H 5.512585 7.697346 2.492322 5.633413 6.774027 41 H 3.963622 4.904605 4.925245 10.761251 4.543018 42 H 6.484307 5.760044 8.249714 14.926868 6.360836 43 H 6.056531 5.208417 7.413729 14.635996 6.081457 44 H 3.281913 3.901860 3.765104 10.638839 4.106363 45 H 2.611301 4.194432 2.693104 8.934766 3.809268 46 H 5.622743 7.068567 2.925815 9.532188 6.708464 47 H 6.654620 7.842653 3.442570 10.482841 7.720390 48 H 5.887556 6.796169 4.133656 11.228710 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504385 1.499503 2.477732 17 C 7.056046 4.643749 4.773394 3.903999 4.683944 18 C 6.702855 4.263114 4.240455 3.656937 4.326848 19 C 10.731141 8.839322 8.886179 8.882822 9.191933 20 C 7.543393 5.242832 5.252544 4.913263 5.438671 21 C 8.524911 6.305164 6.508575 6.130834 6.726965 22 C 9.479870 7.377963 7.568576 7.321299 7.830566 23 C 9.563704 7.550769 7.589128 7.509243 7.869085 24 C 8.702500 6.692984 6.547920 6.559340 6.807005 25 C 7.656921 5.492821 5.293723 5.201150 5.506795 26 C 3.283843 2.527463 1.516873 2.516005 3.004834 27 C 4.009344 3.634206 2.525313 3.555683 3.569900 28 C 4.590935 4.769949 3.793248 4.696682 4.574076 29 C 4.608494 5.105634 4.333819 5.071957 5.082031 30 C 3.983005 4.384621 3.832077 4.405813 4.702777 31 C 3.268676 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825300 3.694072 4.707774 5.892525 34 H 4.689454 2.631043 1.919767 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922107 5.584497 5.823324 4.937121 5.689499 37 H 8.696088 6.479492 6.811930 6.305565 7.012095 38 H 10.303435 8.248524 8.534338 8.253697 8.807557 39 H 9.009702 7.140858 6.878934 7.027149 7.141833 40 H 7.118783 4.990468 4.561770 4.567495 4.733063 41 H 4.512758 3.891164 2.721137 3.781799 3.657690 42 H 5.431865 6.152619 5.413148 6.115406 6.038540 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135219 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176911 4.172754 2.770279 2.157228 1.088271 47 H 6.753308 4.687073 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265298 6.738287 27 C 4.829363 7.190207 6.534543 10.544222 7.368995 28 C 6.072513 8.468569 7.878818 11.887786 8.745108 29 C 6.522275 8.910681 8.509506 12.907528 9.521501 30 C 5.827669 8.132341 7.910470 12.688690 9.048797 31 C 4.498515 6.779372 6.559884 11.431731 7.715897 32 H 7.053433 8.487889 7.718805 10.087106 8.021644 33 H 5.477095 7.190433 7.022129 11.446164 8.014741 34 H 2.480546 4.225110 3.214552 7.094109 3.811792 35 H 2.117327 4.258735 4.326280 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720408 2.721641 4.571085 2.155369 38 H 6.851590 5.052079 4.635123 2.666546 3.396761 39 H 6.157454 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812458 6.928049 42 H 7.579574 9.970450 9.581587 13.930225 10.590079 43 H 6.472315 8.680227 8.600140 13.560189 9.809273 44 H 3.046102 4.663364 4.600727 9.539947 5.745630 45 H 2.628579 3.926650 3.452492 7.857426 4.313124 46 H 2.745294 4.784962 4.142596 8.473570 5.016038 47 H 2.699471 4.527526 4.395824 9.379230 5.559904 48 H 3.427650 5.714223 5.375809 10.151164 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055595 9.005371 7.893690 6.682495 27 C 8.709640 9.623436 9.377882 8.150411 7.057274 28 C 10.086560 11.005056 10.741857 9.496082 8.423456 29 C 10.820809 11.836198 11.701157 10.515103 9.365093 30 C 10.277852 11.387052 11.412436 10.324433 9.092507 31 C 8.921399 10.049845 10.130364 9.091869 7.832091 32 H 8.938092 9.501652 9.225496 8.337938 7.698465 33 H 8.978851 10.029909 10.219516 9.387457 8.259655 34 H 5.154786 6.032429 5.850373 4.711607 3.528602 35 H 6.801297 8.063397 8.378332 7.512412 6.140478 36 H 2.911343 4.235942 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079686 41 H 8.291198 9.093162 8.715180 7.431269 6.435697 42 H 11.895521 12.902293 12.741567 11.536100 10.405663 43 H 10.987079 12.146550 12.256959 11.219068 9.957270 44 H 6.704997 7.876270 8.210067 7.452355 6.204473 45 H 5.303684 6.351534 6.569744 5.802742 4.636788 46 H 6.366108 7.340951 7.213154 6.059858 4.840176 47 H 6.751256 7.895266 8.042098 7.079191 5.778749 48 H 7.782358 8.869576 8.853191 7.735884 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153516 5.153266 5.736275 6.288638 6.283308 33 H 3.376221 4.281178 4.708264 4.423103 3.540902 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937500 4.875663 4.947522 4.036204 36 H 7.235175 8.258833 9.530386 9.937288 9.110481 37 H 8.322769 9.153664 10.512751 11.131987 10.466611 38 H 10.034776 10.649467 12.031928 12.830863 12.333501 39 H 8.112809 8.187434 9.485098 10.598486 10.547786 40 H 5.856731 6.111270 7.459370 8.456312 8.280006 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359962 3.613393 4.718590 5.486200 5.324564 47 H 3.996693 4.612985 5.524558 5.913840 5.448509 48 H 2.664248 3.040053 3.796812 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739187 0.000000 33 H 2.919806 4.151888 0.000000 34 H 4.416841 5.368465 5.232420 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760878 9.333916 8.027184 5.261093 5.198826 37 H 9.092234 9.379497 9.047711 5.700482 6.826217 38 H 10.981853 10.316917 10.832720 7.061360 8.935768 39 H 9.387664 8.350532 9.762169 4.972647 8.039953 40 H 7.076335 7.173813 7.733732 2.705611 5.586092 41 H 3.358089 5.071142 4.978608 3.152769 4.414232 42 H 3.376666 6.974649 5.196609 6.903840 5.945102 43 H 2.129151 6.963915 3.774037 6.532880 4.527394 44 H 2.968443 5.152021 2.547921 3.531936 2.452935 45 H 4.131426 4.675691 3.710347 2.390068 3.254258 46 H 4.352827 7.437200 6.381835 2.560848 3.053911 47 H 4.501097 8.582600 6.690333 3.847679 2.510264 48 H 3.199826 7.603756 5.766090 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180133 8.846334 10.142952 7.364172 5.437885 42 H 10.992449 12.210108 13.901702 11.580871 9.477866 43 H 9.605451 11.090989 13.059180 11.496336 9.191063 44 H 5.524093 6.711356 8.681668 7.993094 5.787318 45 H 4.824055 5.490444 7.199778 6.328490 4.282878 46 H 5.802480 6.807016 8.362263 6.283842 3.965547 47 H 5.430539 6.941645 8.820980 7.491667 5.123275 48 H 6.718708 8.074662 9.859141 7.989110 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118737 1.767684 0.000000 46 H 3.374899 6.438150 6.187992 4.650570 4.327993 47 H 4.723716 6.817596 6.074912 4.769187 4.904307 48 H 3.318256 5.105215 4.706134 4.427609 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190212565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791785481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000015 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000135 0.000003665 0.000001183 2 9 0.000002219 0.000003279 0.000001488 3 9 -0.000001375 -0.000001106 -0.000000672 4 8 -0.000000722 -0.000000805 -0.000000463 5 7 0.000003686 -0.000000706 0.000000095 6 7 0.000003449 -0.000002522 0.000000091 7 7 0.000005300 -0.000002132 0.000000345 8 7 -0.000001109 0.000000710 0.000000168 9 7 -0.000003164 -0.000005823 -0.000002512 10 6 0.000004218 -0.000003481 -0.000000204 11 6 0.000004486 -0.000000014 0.000001049 12 6 0.000002058 0.000000144 0.000000523 13 6 0.000000365 0.000000578 0.000000174 14 6 -0.000000792 0.000002216 0.000000559 15 6 -0.000002565 0.000002614 0.000000340 16 6 -0.000000472 0.000002259 0.000000527 17 6 -0.000000366 0.000002609 0.000000701 18 6 -0.000000965 0.000000878 0.000000053 19 6 -0.000002557 -0.000004863 -0.000001957 20 6 -0.000001375 -0.000000535 -0.000000371 21 6 -0.000001047 -0.000000482 -0.000000613 22 6 -0.000001399 -0.000001908 -0.000000899 23 6 -0.000002378 -0.000003235 -0.000001621 24 6 -0.000002635 -0.000003340 -0.000001544 25 6 -0.000002476 -0.000001800 -0.000001013 26 6 0.000000459 0.000000807 0.000000333 27 6 -0.000000491 -0.000000200 -0.000000388 28 6 -0.000000605 -0.000000087 0.000000254 29 6 0.000000455 0.000001275 0.000000417 30 6 0.000001388 0.000002430 0.000000839 31 6 0.000001119 0.000002277 0.000001168 32 1 0.000004601 -0.000004614 -0.000000556 33 1 0.000004805 0.000000667 0.000001224 34 1 -0.000000920 -0.000000846 -0.000000371 35 1 0.000000004 0.000003538 0.000001106 36 1 -0.000000202 0.000003072 0.000000878 37 1 -0.000000289 0.000000519 0.000000117 38 1 -0.000001085 -0.000001914 -0.000000781 39 1 -0.000003398 -0.000004379 -0.000002068 40 1 -0.000002606 -0.000001913 -0.000001146 41 1 -0.000001350 -0.000001243 -0.000000719 42 1 0.000000399 0.000001431 0.000000537 43 1 0.000002102 0.000003437 0.000001526 44 1 0.000002760 0.000001716 0.000001063 45 1 0.000002127 -0.000000015 0.000000521 46 1 -0.000003397 0.000001391 -0.000000235 47 1 -0.000003394 0.000003656 0.000000496 48 1 -0.000002730 0.000002795 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000071 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= 1.41D-11 DEPred=-1.11D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.28020019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29001 0.70999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 -0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 -0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 -0.00000 0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 -0.00000 0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 -0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A55 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 0.00000 2.09249 A62 2.10033 0.00000 -0.00000 0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 -0.00000 0.00000 2.08164 A65 2.09349 -0.00000 -0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 0.00000 2.10302 A67 2.13513 -0.00000 -0.00000 0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 0.00000 2.04502 A69 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10370 -0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 -0.00000 0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 -0.00000 0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 -0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 -0.00000 0.00000 -0.00000 3.14204 D1 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13344 0.00000 -0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 -0.00000 -0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 -0.00000 0.00000 -0.00000 -3.11931 D5 1.22899 0.00000 -0.00001 -0.00000 -0.00001 1.22898 D6 -0.86698 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0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 -0.00000 -0.00000 -3.13646 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=-3.282073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100680 6.703112 2 9 0 -1.707135 11.025986 3.033203 3 9 0 2.316900 9.183275 -0.078972 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080580 11.284214 4.983508 6 7 0 2.361973 11.070287 5.345114 7 7 0 2.167761 13.017909 4.215784 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572289 4.011944 12.032595 10 6 0 2.969817 12.137000 4.863576 11 6 0 0.986151 12.441974 4.309060 12 6 0 0.046447 10.312764 5.238650 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255966 8.316076 4.393503 15 6 0 -1.256771 7.085939 3.485356 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169916 7.374449 8.070354 18 6 0 -0.876123 7.028283 7.795047 19 6 0 2.818158 4.523548 11.316136 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204463 6.282037 10.080697 22 6 0 0.690290 5.670401 10.936740 23 6 0 1.888762 5.153199 10.434668 24 6 0 2.176275 5.255941 9.071139 25 6 0 1.271773 5.867289 8.223120 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313088 9.636221 0.689989 29 6 0 0.414738 10.538071 0.151304 30 6 0 -0.614915 11.000273 0.959068 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028935 12.287429 4.991129 33 1 0 0.050763 12.814646 3.926063 34 1 0 1.005182 7.864186 5.326173 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727089 7.230719 8.979673 37 1 0 -1.118494 6.693090 10.485071 38 1 0 0.472175 5.595919 11.992045 39 1 0 3.102220 4.855723 8.684543 40 1 0 1.487716 5.941822 7.167878 41 1 0 1.940022 8.476306 2.378063 42 1 0 0.523890 10.870671 -0.869990 43 1 0 -1.342558 11.711144 0.596738 44 1 0 -0.908164 10.830487 5.204906 45 1 0 0.196298 9.918725 6.241035 46 1 0 -0.403641 6.452333 3.719975 47 1 0 -2.170092 6.510806 3.625973 48 1 0 -1.192592 7.383749 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380468 3.411998 5.618819 3.010006 0.000000 6 N 6.194159 4.680229 5.743131 3.117280 1.348515 7 N 7.487593 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520604 9 N 9.329093 12.572118 13.229086 9.013391 10.429964 10 C 7.358597 5.143783 5.794788 4.235357 2.076258 11 C 6.300213 3.299489 5.625374 4.132678 1.343207 12 C 3.965950 2.906498 5.891333 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753534 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238652 9.477071 4.996611 5.948160 18 C 2.538659 6.272748 8.765817 4.104601 5.463185 19 C 8.172585 11.461543 12.321233 7.984616 9.424859 20 C 3.975885 7.546075 9.495913 4.779377 6.238428 21 C 4.689342 8.627297 10.862473 6.113711 7.256338 22 C 6.060636 9.843568 11.676131 6.991439 8.191959 23 C 6.749772 10.109490 11.267716 6.776660 8.243643 24 C 6.283676 9.210373 9.958325 5.604136 7.365416 25 C 4.971442 7.900714 9.000710 4.471122 6.314643 26 C 5.202105 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356437 4.054412 3.668097 3.342679 32 H 8.275967 6.190898 6.186497 4.912998 3.114369 33 H 6.216892 2.662089 5.861957 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550513 6.053845 6.848248 37 H 4.411789 8.640071 11.384285 6.627791 7.495435 38 H 6.754908 10.700274 12.727198 8.017057 9.046903 39 H 7.106427 9.650891 9.805286 5.772678 7.688315 40 H 4.913502 7.290497 7.981942 3.597314 5.786051 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894435 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697314 2.322255 6.405755 3.345379 2.051825 45 H 3.621544 3.890922 6.706737 2.572182 2.056183 46 H 4.225612 4.805107 5.412151 2.562962 5.210230 47 H 3.539991 4.577395 6.403265 3.901180 5.932553 48 H 4.648203 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683937 0.000000 9 N 9.798340 12.007608 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852389 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586647 3.289178 9.914110 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287106 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451680 8.094554 2.300774 7.744592 7.705983 18 C 5.729331 7.612620 1.376286 6.844229 7.034470 19 C 8.872485 11.090185 6.465631 1.159209 9.981141 20 C 6.207571 8.282579 2.455603 5.378172 7.503033 21 C 7.206919 9.241030 3.728766 4.819448 8.460201 22 C 7.951073 10.066779 4.867131 3.501042 9.159501 23 C 7.819170 10.030256 5.070981 2.586522 8.998846 24 C 6.908282 9.155474 4.228859 3.502371 8.104460 25 C 6.045051 8.245781 2.849542 4.821491 7.312945 26 C 3.636322 4.166632 4.412748 11.318212 4.269679 27 C 4.016397 4.537240 5.171994 11.535201 4.479388 28 C 4.982659 4.959587 6.514444 12.860450 5.139793 29 C 5.572310 5.073725 7.181166 13.918532 5.593792 30 C 5.301336 4.735011 6.659631 13.747451 5.421036 31 C 4.384406 4.269164 5.337221 12.509203 4.779860 32 H 2.094159 2.144465 6.873708 10.875404 1.077325 33 H 3.224622 2.146377 6.090477 12.474156 3.139906 34 H 3.481426 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338314 8.952417 3.340273 7.704739 8.571382 37 H 7.595568 9.492459 4.074239 5.620215 8.829023 38 H 8.815993 10.882610 5.825165 3.481569 9.991948 39 H 7.093698 9.352236 4.862516 3.484591 8.224009 40 H 5.512526 7.697294 2.492322 5.633413 6.773970 41 H 3.963606 4.904614 4.925249 10.761264 4.543009 42 H 6.484283 5.760038 8.249715 14.926874 6.360812 43 H 6.056511 5.208404 7.413727 14.635990 6.081434 44 H 3.281914 3.901858 3.765089 10.638812 4.106363 45 H 2.611306 4.194431 2.693091 8.934738 3.809271 46 H 5.622739 7.068573 2.925830 9.532217 6.708463 47 H 6.654617 7.842655 3.442583 10.482869 7.720388 48 H 5.887546 6.796171 4.133666 11.228734 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056054 4.643760 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731115 8.839301 8.886175 8.882827 9.191954 20 C 7.543382 5.242822 5.252543 4.913265 5.438683 21 C 8.524915 6.305168 6.508582 6.130836 6.726971 22 C 9.479866 7.377960 7.568581 7.321302 7.830576 23 C 9.563682 7.550751 7.589124 7.509246 7.869104 24 C 8.702463 6.692952 6.547909 6.559343 6.807031 25 C 7.656887 5.492789 5.293711 5.201153 5.506819 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009358 3.634206 2.525313 3.555683 3.569901 28 C 4.590948 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825300 3.694083 4.707778 5.892535 34 H 4.689458 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922118 5.584510 5.823330 4.937120 5.689492 37 H 8.696109 6.479511 6.811944 6.305568 7.012094 38 H 10.303441 8.248528 8.534346 8.253700 8.807564 39 H 9.009651 7.140814 6.878917 7.027152 7.141864 40 H 7.118735 4.990422 4.561749 4.567498 4.733095 41 H 4.512775 3.891165 2.721137 3.781800 3.657691 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844456 4.210684 46 H 6.176919 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534547 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779375 6.559883 11.431726 7.715894 32 H 7.053439 8.487918 7.718819 10.087098 8.021651 33 H 5.477093 7.190432 7.022119 11.446133 8.014723 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560184 9.809271 44 H 3.046100 4.663369 4.600719 9.539921 5.745614 45 H 2.628584 3.926667 3.452491 7.857400 4.313111 46 H 2.745295 4.784958 4.142604 8.473598 5.016055 47 H 2.699471 4.527516 4.395829 9.379256 5.559917 48 H 3.427649 5.714217 5.375813 10.151186 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893683 6.682488 27 C 8.709651 9.623447 9.377889 8.150411 7.057273 28 C 10.086570 11.005067 10.741864 9.496084 8.423456 29 C 10.820817 11.836205 11.701160 10.515101 9.365090 30 C 10.277856 11.387055 11.412434 10.324426 9.092500 31 C 8.921402 10.049846 10.130360 9.091859 7.832081 32 H 8.938126 9.501678 9.225492 8.337905 7.698435 33 H 8.978844 10.029896 10.219489 9.387419 8.259621 34 H 5.154797 6.032438 5.850375 4.711600 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715191 7.431274 6.435699 42 H 11.895529 12.902301 12.741572 11.536100 10.405663 43 H 10.987080 12.146550 12.256954 11.219059 9.957262 44 H 6.704993 7.876259 8.210043 7.452321 6.204440 45 H 5.303689 6.351530 6.569721 5.802703 4.636749 46 H 6.366118 7.340967 7.213180 6.059891 4.840207 47 H 6.751259 7.895276 8.042121 7.079225 5.778781 48 H 7.782364 8.869587 8.853210 7.735909 6.466318 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736247 6.288606 6.283281 33 H 3.376242 4.281205 4.708293 4.423130 3.540923 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322782 9.153680 10.512765 11.131999 10.466620 38 H 10.034786 10.649481 12.031942 12.830873 12.333506 39 H 8.112797 8.187429 9.485096 10.598481 10.547775 40 H 5.856716 6.111261 7.459365 8.456305 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760881 9.333952 8.027184 5.261101 5.198824 37 H 9.092243 9.379555 9.047718 5.700500 6.826216 38 H 10.981857 10.316961 10.832713 7.061373 8.935767 39 H 9.387649 8.350471 9.762120 4.972633 8.039952 40 H 7.076320 7.173755 7.733687 2.705587 5.586092 41 H 3.358089 5.071126 4.978634 3.152772 4.414233 42 H 3.376667 6.974615 5.196636 6.903842 5.945103 43 H 2.129151 6.963886 3.774052 6.532880 4.527394 44 H 2.968444 5.152021 2.547915 3.531931 2.452933 45 H 4.131426 4.675696 3.710341 2.390062 3.254261 46 H 4.352828 7.437197 6.381848 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199828 7.603745 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846353 10.142971 7.364171 5.437878 42 H 10.992451 12.210120 13.901713 11.580868 9.477860 43 H 9.605452 11.090996 13.059182 11.496323 9.191050 44 H 5.524100 6.711366 8.681665 7.993051 5.787275 45 H 4.824075 5.490468 7.199783 6.328437 4.282822 46 H 5.802475 6.807019 8.362275 6.283881 3.965588 47 H 5.430526 6.941636 8.820984 7.491709 5.123319 48 H 6.718701 8.074662 9.859149 7.989141 5.622526 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241535 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074914 4.769185 4.904310 48 H 3.318258 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190583138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792156073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000011 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2360 2195. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3013 1521. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000022 0.000003836 0.000001200 2 9 0.000002231 0.000003250 0.000001486 3 9 -0.000001384 -0.000001114 -0.000000654 4 8 -0.000000680 -0.000000838 -0.000000392 5 7 0.000003248 -0.000000827 0.000000386 6 7 0.000003177 -0.000002584 -0.000000119 7 7 0.000005283 -0.000002044 0.000000399 8 7 -0.000001148 0.000000763 0.000000020 9 7 -0.000003118 -0.000005880 -0.000002514 10 6 0.000004444 -0.000003147 -0.000000165 11 6 0.000004592 -0.000000594 0.000000808 12 6 0.000002220 0.000000421 0.000000574 13 6 0.000000287 0.000000738 0.000000258 14 6 -0.000000703 0.000002322 0.000000593 15 6 -0.000002651 0.000002554 0.000000274 16 6 -0.000000659 0.000002179 0.000000517 17 6 -0.000000368 0.000002533 0.000000741 18 6 -0.000000970 0.000000931 0.000000131 19 6 -0.000002651 -0.000004777 -0.000001982 20 6 -0.000001420 -0.000000504 -0.000000475 21 6 -0.000000958 -0.000000517 -0.000000375 22 6 -0.000001468 -0.000001863 -0.000000860 23 6 -0.000002381 -0.000003255 -0.000001527 24 6 -0.000002713 -0.000003314 -0.000001695 25 6 -0.000002318 -0.000001919 -0.000001070 26 6 0.000000238 0.000000937 0.000000370 27 6 -0.000000603 -0.000000223 -0.000000145 28 6 -0.000000556 0.000000042 -0.000000174 29 6 0.000000383 0.000001298 0.000000521 30 6 0.000001354 0.000002358 0.000001092 31 6 0.000001377 0.000002117 0.000000895 32 1 0.000004646 -0.000004624 -0.000000518 33 1 0.000004908 0.000000751 0.000001238 34 1 -0.000000888 -0.000000831 -0.000000451 35 1 0.000000032 0.000003444 0.000001114 36 1 -0.000000222 0.000003018 0.000000918 37 1 -0.000000295 0.000000569 0.000000122 38 1 -0.000001072 -0.000001878 -0.000000829 39 1 -0.000003384 -0.000004421 -0.000002085 40 1 -0.000002619 -0.000001940 -0.000001142 41 1 -0.000001294 -0.000001277 -0.000000659 42 1 0.000000427 0.000001405 0.000000546 43 1 0.000002110 0.000003418 0.000001517 44 1 0.000002896 0.000001650 0.000001117 45 1 0.000002110 -0.000000013 0.000000405 46 1 -0.000003380 0.000001404 -0.000000242 47 1 -0.000003338 0.000003696 0.000000497 48 1 -0.000002700 0.000002750 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005880 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000028 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= -1.36D-12 DEPred=-3.28D-11 R= 4.16D-02 Trust test= 4.16D-02 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.58946130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71072 0.28928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.390136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100687 6.703114 2 9 0 -1.707138 11.025982 3.033199 3 9 0 2.316905 9.183277 -0.078968 4 8 0 1.179267 8.317537 4.484315 5 7 0 1.080575 11.284218 4.983508 6 7 0 2.361968 11.070294 5.345121 7 7 0 2.167757 13.017913 4.215783 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572286 4.011933 12.032590 10 6 0 2.969812 12.137007 4.863582 11 6 0 0.986147 12.441975 4.309056 12 6 0 0.046443 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255964 8.316075 4.393503 15 6 0 -1.256766 7.085937 3.485357 16 6 0 -1.425138 7.892692 5.822011 17 6 0 -2.169913 7.374456 8.070356 18 6 0 -0.876121 7.028285 7.795048 19 6 0 2.818157 4.523539 11.316132 20 6 0 0.069866 6.386679 8.713199 21 6 0 -0.204456 6.282046 10.080699 22 6 0 0.690296 5.670408 10.936740 23 6 0 1.888761 5.153193 10.434665 24 6 0 2.176269 5.255926 9.071134 25 6 0 1.271768 5.867277 8.223117 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219468 9.178807 1.991250 28 6 0 1.313091 9.636221 0.689991 29 6 0 0.414740 10.538068 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705585 10.541010 2.257561 32 1 0 4.028929 12.287438 4.991139 33 1 0 0.050760 12.814645 3.926054 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969946 4.122704 36 1 0 -2.727085 7.230729 8.979676 37 1 0 -1.118482 6.693109 10.485075 38 1 0 0.472185 5.595932 11.992047 39 1 0 3.102209 4.855699 8.684536 40 1 0 1.487706 5.941803 7.167873 41 1 0 1.940026 8.476310 2.378067 42 1 0 0.523892 10.870667 -0.869991 43 1 0 -1.342560 11.711138 0.596734 44 1 0 -0.908168 10.830488 5.204903 45 1 0 0.196292 9.918729 6.241035 46 1 0 -0.403635 6.452333 3.719978 47 1 0 -2.170086 6.510803 3.625974 48 1 0 -1.192586 7.383746 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842756 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380461 3.411999 5.618820 3.010005 0.000000 6 N 6.194150 4.680232 5.743136 3.117281 1.348515 7 N 7.487587 4.514543 5.759477 4.810692 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520607 9 N 9.329093 12.572122 13.229083 9.013391 10.429971 10 C 7.358589 5.143786 5.794792 4.235357 2.076258 11 C 6.300207 3.299490 5.625370 4.132675 1.343207 12 C 3.965944 2.906499 5.891333 2.415213 1.441611 13 C 3.993322 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753538 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996609 5.948154 18 C 2.538659 6.272749 8.765816 4.104600 5.463184 19 C 8.172585 11.461546 12.321231 7.984616 9.424865 20 C 3.975885 7.546076 9.495912 4.779376 6.238430 21 C 4.689342 8.627296 10.862469 6.113708 7.256333 22 C 6.060636 9.843568 11.676127 6.991436 8.191956 23 C 6.749771 10.109493 11.267714 6.776660 8.243648 24 C 6.283676 9.210378 9.958325 5.604140 7.365428 25 C 4.971442 7.900719 9.000710 4.471126 6.314654 26 C 5.202103 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526341 1.356437 4.054412 3.668097 3.342681 32 H 8.275959 6.190901 6.186504 4.912999 3.114369 33 H 6.216887 2.662088 5.861950 4.670028 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053842 6.848241 37 H 4.411789 8.640067 11.384280 6.627785 7.495423 38 H 6.754909 10.700273 12.727193 8.017052 9.046897 39 H 7.106426 9.650898 9.805287 5.772684 7.688333 40 H 4.913501 7.290504 7.981944 3.597323 5.786070 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263177 2.557091 4.498704 5.743642 5.029675 44 H 3.697308 2.322255 6.405755 3.345379 2.051825 45 H 3.621535 3.890922 6.706738 2.572182 2.056183 46 H 4.225616 4.805107 5.412152 2.562962 5.210230 47 H 3.539998 4.577395 6.403265 3.901180 5.932553 48 H 4.648207 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683938 0.000000 9 N 9.798346 12.007616 7.607375 0.000000 10 C 1.318799 1.356071 6.144573 10.852396 0.000000 11 C 2.201777 1.317803 5.759594 11.722061 2.082169 12 C 2.438614 3.586647 3.289181 9.914117 3.466210 13 C 3.203346 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716439 15 C 5.694652 6.888339 3.133745 10.287101 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184527 17 C 6.451672 8.094548 2.300774 7.744592 7.705976 18 C 5.729328 7.612619 1.376286 6.844229 7.034467 19 C 8.872490 11.090192 6.465631 1.159209 9.981147 20 C 6.207570 8.282581 2.455603 5.378172 7.503033 21 C 7.206910 9.241024 3.728765 4.819448 8.460192 22 C 7.951067 10.066776 4.867131 3.501042 9.159495 23 C 7.819173 10.030262 5.070981 2.586522 8.998850 24 C 6.908295 9.155487 4.228859 3.502371 8.104473 25 C 6.045063 8.245793 2.849542 4.821491 7.312957 26 C 3.636325 4.166632 4.412748 11.318212 4.269681 27 C 4.016401 4.537239 5.171994 11.535200 4.479391 28 C 4.982664 4.959587 6.514443 12.860449 5.139797 29 C 5.572316 5.073726 7.181166 13.918531 5.593797 30 C 5.301341 4.735013 6.659631 13.747452 5.421041 31 C 4.384410 4.269166 5.337222 12.509205 4.779863 32 H 2.094159 2.144465 6.873709 10.875410 1.077325 33 H 3.224622 2.146377 6.090480 12.474165 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725541 35 H 5.067364 5.871768 3.315077 10.915545 6.010554 36 H 7.338304 8.952410 3.340273 7.704739 8.571373 37 H 7.595552 9.492446 4.074238 5.620215 8.829006 38 H 8.815982 10.882602 5.825165 3.481570 9.991937 39 H 7.093719 9.352256 4.862516 3.484591 8.224031 40 H 5.512548 7.697313 2.492322 5.633413 6.773991 41 H 3.963610 4.904612 4.925249 10.761262 4.543011 42 H 6.484288 5.760040 8.249715 14.926873 6.360818 43 H 6.056516 5.208407 7.413727 14.635992 6.081439 44 H 3.281914 3.901858 3.765093 10.638820 4.106363 45 H 2.611305 4.194431 2.693095 8.934746 3.809271 46 H 5.622741 7.068572 2.925826 9.532209 6.708464 47 H 6.654618 7.842654 3.442580 10.482862 7.720388 48 H 5.887548 6.796170 4.133663 11.228728 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056050 4.643756 4.773398 3.903998 4.683941 18 C 6.702852 4.263111 4.240455 3.656938 4.326852 19 C 10.731123 8.839307 8.886177 8.882826 9.191948 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524911 6.305165 6.508579 6.130835 6.726970 22 C 9.479865 7.377959 7.568579 7.321301 7.830574 23 C 9.563689 7.550756 7.589126 7.509245 7.869099 24 C 8.702475 6.692962 6.547913 6.559343 6.807024 25 C 7.656899 5.492799 5.293715 5.201152 5.506812 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555684 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268678 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689458 2.631040 1.919767 2.487340 3.018393 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922113 5.584505 5.823328 4.937121 5.689494 37 H 8.696098 6.479503 6.811938 6.305567 7.012095 38 H 10.303436 8.248525 8.534343 8.253699 8.807562 39 H 9.009669 7.140829 6.878924 7.027151 7.141855 40 H 7.118752 4.990438 4.561757 4.567497 4.733085 41 H 4.512771 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265298 6.738288 27 C 4.829364 7.190210 6.534547 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887793 8.745113 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431728 7.715895 32 H 7.053437 8.487910 7.718815 10.087102 8.021650 33 H 5.477093 7.190430 7.022121 11.446142 8.014727 34 H 2.480548 4.225115 3.214556 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720405 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274643 9.812468 6.928055 42 H 7.579574 9.970451 9.581589 13.930229 10.590081 43 H 6.472315 8.680228 8.600139 13.560185 9.809271 44 H 3.046100 4.663366 4.600720 9.539928 5.745618 45 H 2.628582 3.926661 3.452491 7.857408 4.313114 46 H 2.745295 4.784960 4.142602 8.473591 5.016050 47 H 2.699471 4.527519 4.395829 9.379249 5.559914 48 H 3.427649 5.714219 5.375812 10.151180 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015834 9.055599 9.005371 7.893686 6.682491 27 C 8.709647 9.623444 9.377888 8.150412 7.057275 28 C 10.086567 11.005064 10.741863 9.496085 8.423457 29 C 10.820814 11.836203 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412435 10.324429 9.092503 31 C 8.921400 10.049845 10.130361 9.091863 7.832085 32 H 8.938115 9.501670 9.225495 8.337918 7.698447 33 H 8.978843 10.029897 10.219496 9.387431 8.259632 34 H 5.154794 6.032435 5.850375 4.711603 3.528597 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291208 9.093174 8.715189 7.431274 6.435700 42 H 11.895526 12.902298 12.741571 11.536102 10.405664 43 H 10.987079 12.146549 12.256956 11.219063 9.957265 44 H 6.704992 7.876260 8.210049 7.452331 6.204450 45 H 5.303685 6.351529 6.569727 5.802715 4.636761 46 H 6.366116 7.340964 7.213173 6.059881 4.840198 47 H 6.751259 7.895274 8.042115 7.079215 5.778772 48 H 7.782363 8.869585 8.853205 7.735902 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153504 5.153250 5.736253 6.288613 6.283287 33 H 3.376237 4.281199 4.708287 4.423124 3.540918 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258836 9.530388 9.937289 9.110482 37 H 8.322777 9.153674 10.512760 11.131995 10.466616 38 H 10.034782 10.649477 12.031938 12.830869 12.333504 39 H 8.112803 8.187433 9.485099 10.598485 10.547780 40 H 5.856723 6.111266 7.459369 8.456309 8.279999 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739170 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416840 5.368465 5.232425 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760879 9.333941 8.027181 5.261099 5.198824 37 H 9.092238 9.379536 9.047711 5.700494 6.826216 38 H 10.981855 10.316947 10.832712 7.061368 8.935766 39 H 9.387655 8.350494 9.762137 4.972638 8.039953 40 H 7.076326 7.173777 7.733703 2.705597 5.586093 41 H 3.358089 5.071130 4.978628 3.152771 4.414233 42 H 3.376666 6.974623 5.196630 6.903841 5.945103 43 H 2.129151 6.963893 3.774049 6.532880 4.527394 44 H 2.968444 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710343 2.390064 3.254261 46 H 4.352828 7.437198 6.381845 2.560854 3.053911 47 H 4.501097 8.582597 6.690338 3.847683 2.510263 48 H 3.199827 7.603747 5.766100 3.659103 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267788 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846347 10.142965 7.364174 5.437883 42 H 10.992450 12.210115 13.901710 11.580871 9.477864 43 H 9.605451 11.090992 13.059180 11.496328 9.191056 44 H 5.524096 6.711360 8.681663 7.993065 5.787289 45 H 4.824068 5.490458 7.199779 6.328454 4.282840 46 H 5.802477 6.807019 8.362272 6.283870 3.965576 47 H 5.430531 6.941640 8.820984 7.491697 5.123306 48 H 6.718703 8.074662 9.859147 7.989132 5.622518 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074913 4.769185 4.904310 48 H 3.318257 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190392013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791964946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000003813 0.000001197 2 9 0.000002240 0.000003252 0.000001476 3 9 -0.000001401 -0.000001103 -0.000000656 4 8 -0.000000681 -0.000000820 -0.000000403 5 7 0.000003439 -0.000000801 0.000000379 6 7 0.000003165 -0.000002546 -0.000000167 7 7 0.000005281 -0.000001974 0.000000382 8 7 -0.000001129 0.000000794 -0.000000035 9 7 -0.000003111 -0.000005873 -0.000002503 10 6 0.000004419 -0.000003316 -0.000000097 11 6 0.000004490 -0.000000576 0.000000826 12 6 0.000002211 0.000000432 0.000000582 13 6 0.000000282 0.000000674 0.000000236 14 6 -0.000000724 0.000002312 0.000000617 15 6 -0.000002647 0.000002567 0.000000280 16 6 -0.000000637 0.000002170 0.000000554 17 6 -0.000000449 0.000002553 0.000000724 18 6 -0.000000956 0.000000937 0.000000109 19 6 -0.000002793 -0.000004692 -0.000002112 20 6 -0.000001396 -0.000000522 -0.000000435 21 6 -0.000000991 -0.000000523 -0.000000354 22 6 -0.000001366 -0.000001917 -0.000000908 23 6 -0.000002289 -0.000003298 -0.000001525 24 6 -0.000002716 -0.000003324 -0.000001532 25 6 -0.000002268 -0.000001930 -0.000001067 26 6 0.000000371 0.000000868 0.000000322 27 6 -0.000000606 -0.000000212 -0.000000175 28 6 -0.000000514 -0.000000045 -0.000000036 29 6 0.000000422 0.000001293 0.000000458 30 6 0.000001318 0.000002412 0.000001036 31 6 0.000001277 0.000002154 0.000001025 32 1 0.000004657 -0.000004612 -0.000000533 33 1 0.000004884 0.000000761 0.000001234 34 1 -0.000000894 -0.000000831 -0.000000442 35 1 0.000000034 0.000003455 0.000001111 36 1 -0.000000227 0.000003019 0.000000925 37 1 -0.000000303 0.000000553 0.000000117 38 1 -0.000001092 -0.000001883 -0.000000829 39 1 -0.000003410 -0.000004388 -0.000002089 40 1 -0.000002619 -0.000001924 -0.000001155 41 1 -0.000001330 -0.000001248 -0.000000684 42 1 0.000000425 0.000001418 0.000000522 43 1 0.000002103 0.000003432 0.000001514 44 1 0.000002862 0.000001662 0.000001109 45 1 0.000002110 -0.000000019 0.000000415 46 1 -0.000003380 0.000001404 -0.000000242 47 1 -0.000003338 0.000003692 0.000000496 48 1 -0.000002705 0.000002752 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000015 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= -1.27D-11 DEPred=-4.39D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.04390176D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 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0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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=-8.382053D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901570 8.100677 6.703110 2 9 0 -1.707135 11.025986 3.033204 3 9 0 2.316899 9.183276 -0.078972 4 8 0 1.179266 8.317531 4.484311 5 7 0 1.080581 11.284212 4.983508 6 7 0 2.361975 11.070284 5.345113 7 7 0 2.167762 13.017908 4.215785 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572289 4.011947 12.032597 10 6 0 2.969819 12.136998 4.863575 11 6 0 0.986152 12.441973 4.309062 12 6 0 0.046448 10.312763 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256772 7.085939 3.485355 16 6 0 -1.425139 7.892690 5.822010 17 6 0 -2.169917 7.374447 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818159 4.523551 11.316137 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204463 6.282037 10.080697 22 6 0 0.690290 5.670402 10.936740 23 6 0 1.888762 5.153200 10.434669 24 6 0 2.176276 5.255943 9.071140 25 6 0 1.271774 5.867291 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313087 9.636222 0.689989 29 6 0 0.414738 10.538072 0.151305 30 6 0 -0.614915 11.000274 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028937 12.287425 4.991126 33 1 0 0.050764 12.814647 3.926067 34 1 0 1.005182 7.864185 5.326172 35 1 0 -2.084650 8.969949 4.122706 36 1 0 -2.727090 7.230717 8.979671 37 1 0 -1.118495 6.693089 10.485070 38 1 0 0.472174 5.595919 11.992045 39 1 0 3.102222 4.855726 8.684545 40 1 0 1.487718 5.941824 7.167879 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870673 -0.869990 43 1 0 -1.342559 11.711145 0.596740 44 1 0 -0.908163 10.830486 5.204906 45 1 0 0.196298 9.918724 6.241035 46 1 0 -0.403642 6.452333 3.719973 47 1 0 -2.170094 6.510807 3.625972 48 1 0 -1.192594 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380470 3.411997 5.618819 3.010006 0.000000 6 N 6.194160 4.680228 5.743129 3.117280 1.348515 7 N 7.487595 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520603 9 N 9.329093 12.572117 13.229087 9.013392 10.429962 10 C 7.358599 5.143783 5.794786 4.235357 2.076258 11 C 6.300214 3.299489 5.625375 4.132679 1.343207 12 C 3.965952 2.906498 5.891332 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238651 9.477071 4.996611 5.948160 18 C 2.538659 6.272747 8.765818 4.104601 5.463184 19 C 8.172585 11.461541 12.321235 7.984617 9.424856 20 C 3.975885 7.546074 9.495914 4.779377 6.238427 21 C 4.689341 8.627296 10.862474 6.113712 7.256338 22 C 6.060636 9.843567 11.676132 6.991440 8.191958 23 C 6.749772 10.109489 11.267718 6.776660 8.243641 24 C 6.283676 9.210372 9.958327 5.604137 7.365413 25 C 4.971443 7.900713 9.000711 4.471122 6.314641 26 C 5.202105 2.364524 3.614915 2.348164 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356436 4.054412 3.668097 3.342679 32 H 8.275969 6.190897 6.186495 4.912998 3.114369 33 H 6.216893 2.662089 5.861959 4.670033 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014409 36 H 2.443359 7.127752 10.550514 6.053845 6.848248 37 H 4.411789 8.640070 11.384286 6.627792 7.495435 38 H 6.754908 10.700273 12.727199 8.017058 9.046902 39 H 7.106427 9.650890 9.805287 5.772678 7.688312 40 H 4.913502 7.290496 7.981943 3.597313 5.786048 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697316 2.322255 6.405755 3.345379 2.051825 45 H 3.621546 3.890921 6.706737 2.572183 2.056183 46 H 4.225611 4.805107 5.412152 2.562962 5.210230 47 H 3.539989 4.577395 6.403265 3.901180 5.932553 48 H 4.648202 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683936 0.000000 9 N 9.798338 12.007605 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852386 0.000000 11 C 2.201777 1.317803 5.759591 11.722049 2.082169 12 C 2.438614 3.586648 3.289177 9.914109 3.466210 13 C 3.203344 4.417494 2.956321 9.966144 4.225888 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133749 10.287109 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451681 8.094554 2.300774 7.744592 7.705984 18 C 5.729331 7.612619 1.376286 6.844230 7.034470 19 C 8.872483 11.090182 6.465631 1.159209 9.981139 20 C 6.207570 8.282578 2.455603 5.378172 7.503032 21 C 7.206918 9.241029 3.728766 4.819448 8.460201 22 C 7.951072 10.066778 4.867131 3.501042 9.159500 23 C 7.819168 10.030254 5.070981 2.586522 8.998844 24 C 6.908279 9.155471 4.228859 3.502371 8.104457 25 C 6.045048 8.245779 2.849542 4.821491 7.312942 26 C 3.636321 4.166633 4.412748 11.318212 4.269678 27 C 4.016396 4.537240 5.171994 11.535202 4.479387 28 C 4.982658 4.959587 6.514444 12.860451 5.139792 29 C 5.572309 5.073725 7.181166 13.918532 5.593791 30 C 5.301335 4.735011 6.659631 13.747451 5.421035 31 C 4.384405 4.269164 5.337221 12.509203 4.779859 32 H 2.094159 2.144465 6.873707 10.875402 1.077325 33 H 3.224622 2.146377 6.090476 12.474153 3.139906 34 H 3.481425 5.398649 1.973874 8.148982 4.725539 35 H 5.067362 5.871767 3.315076 10.915544 6.010552 36 H 7.338315 8.952417 3.340273 7.704739 8.571383 37 H 7.595569 9.492459 4.074239 5.620215 8.829024 38 H 8.815993 10.882609 5.825165 3.481569 9.991948 39 H 7.093695 9.352232 4.862516 3.484592 8.224005 40 H 5.512523 7.697291 2.492322 5.633413 6.773966 41 H 3.963605 4.904615 4.925250 10.761266 4.543008 42 H 6.484281 5.760038 8.249715 14.926875 6.360811 43 H 6.056510 5.208404 7.413726 14.635990 6.081433 44 H 3.281914 3.901858 3.765088 10.638810 4.106363 45 H 2.611306 4.194431 2.693090 8.934736 3.809272 46 H 5.622739 7.068574 2.925832 9.532221 6.708463 47 H 6.654616 7.842655 3.442584 10.482872 7.720387 48 H 5.887546 6.796171 4.133666 11.228737 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891820 2.504386 1.499503 2.477731 17 C 7.056054 4.643761 4.773400 3.903998 4.683938 18 C 6.702851 4.263111 4.240456 3.656938 4.326854 19 C 10.731112 8.839299 8.886175 8.882827 9.191956 20 C 7.543380 5.242821 5.252543 4.913265 5.438684 21 C 8.524914 6.305167 6.508582 6.130837 6.726972 22 C 9.479864 7.377959 7.568581 7.321302 7.830577 23 C 9.563680 7.550749 7.589124 7.509247 7.869106 24 C 8.702460 6.692949 6.547908 6.559344 6.807033 25 C 7.656885 5.492787 5.293711 5.201153 5.506821 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009360 3.634206 2.525313 3.555684 3.569901 28 C 4.590949 4.769947 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892535 34 H 4.689458 2.631039 1.919767 2.487341 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922117 5.584511 5.823330 4.937120 5.689491 37 H 8.696108 6.479511 6.811944 6.305568 7.012095 38 H 10.303439 8.248527 8.534346 8.253701 8.807565 39 H 9.009648 7.140812 6.878917 7.027152 7.141867 40 H 7.118732 4.990420 4.561748 4.567498 4.733097 41 H 4.512776 3.891165 2.721138 3.781800 3.657692 42 H 5.431874 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844456 4.210684 46 H 6.176921 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072513 8.468572 7.878822 11.887795 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487919 7.718819 10.087095 8.021650 33 H 5.477092 7.190431 7.022118 11.446130 8.014721 34 H 2.480549 4.225118 3.214558 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812472 6.928058 42 H 7.579574 9.970452 9.581589 13.930231 10.590082 43 H 6.472315 8.680228 8.600139 13.560183 9.809270 44 H 3.046100 4.663369 4.600718 9.539919 5.745613 45 H 2.628584 3.926668 3.452491 7.857398 4.313110 46 H 2.745295 4.784958 4.142605 8.473601 5.016057 47 H 2.699471 4.527515 4.395830 9.379259 5.559919 48 H 3.427649 5.714217 5.375814 10.151189 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005371 7.893683 6.682488 27 C 8.709651 9.623448 9.377889 8.150412 7.057273 28 C 10.086571 11.005068 10.741865 9.496085 8.423457 29 C 10.820817 11.836206 11.701161 10.515102 9.365091 30 C 10.277856 11.387055 11.412434 10.324426 9.092500 31 C 8.921401 10.049846 10.130360 9.091858 7.832081 32 H 8.938126 9.501678 9.225490 8.337902 7.698432 33 H 8.978842 10.029894 10.219486 9.387416 8.259618 34 H 5.154798 6.032439 5.850375 4.711600 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291214 9.093179 8.715192 7.431275 6.435700 42 H 11.895529 12.902301 12.741572 11.536101 10.405663 43 H 10.987080 12.146549 12.256954 11.219059 9.957262 44 H 6.704992 7.876258 8.210041 7.452319 6.204438 45 H 5.303688 6.351528 6.569719 5.802700 4.636747 46 H 6.366120 7.340969 7.213182 6.059894 4.840210 47 H 6.751260 7.895278 8.042124 7.079228 5.778784 48 H 7.782365 8.869589 8.853212 7.735912 6.466320 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153499 5.153244 5.736244 6.288605 6.283279 33 H 3.376244 4.281207 4.708295 4.423132 3.540925 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322782 9.153681 10.512766 11.132000 10.466620 38 H 10.034786 10.649482 12.031943 12.830873 12.333506 39 H 8.112797 8.187430 9.485097 10.598482 10.547775 40 H 5.856716 6.111262 7.459365 8.456305 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739165 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333953 8.027183 5.261102 5.198823 37 H 9.092242 9.379556 9.047716 5.700500 6.826216 38 H 10.981857 10.316961 10.832711 7.061373 8.935766 39 H 9.387649 8.350467 9.762117 4.972632 8.039953 40 H 7.076320 7.173751 7.733685 2.705587 5.586093 41 H 3.358089 5.071125 4.978636 3.152772 4.414233 42 H 3.376667 6.974613 5.196638 6.903842 5.945103 43 H 2.129151 6.963885 3.774054 6.532879 4.527394 44 H 2.968444 5.152022 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390062 3.254261 46 H 4.352828 7.437197 6.381849 2.560857 3.053911 47 H 4.501098 8.582595 6.690341 3.847686 2.510264 48 H 3.199827 7.603744 5.766105 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846354 10.142972 7.364173 5.437879 42 H 10.992451 12.210120 13.901714 11.580868 9.477861 43 H 9.605452 11.090995 13.059182 11.496323 9.191050 44 H 5.524100 6.711366 8.681663 7.993049 5.787273 45 H 4.824076 5.490468 7.199782 6.328434 4.282819 46 H 5.802475 6.807020 8.362277 6.283885 3.965592 47 H 5.430526 6.941637 8.820985 7.491713 5.123322 48 H 6.718700 8.074662 9.859150 7.989144 5.622529 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190765261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792338200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2370 627. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000003896 0.000001247 2 9 0.000002201 0.000003265 0.000001491 3 9 -0.000001479 -0.000001067 -0.000000599 4 8 -0.000000641 -0.000000811 -0.000000378 5 7 0.000003448 -0.000000921 0.000000560 6 7 0.000003184 -0.000002511 -0.000000260 7 7 0.000005288 -0.000001958 0.000000418 8 7 -0.000001099 0.000000756 0.000000011 9 7 -0.000003131 -0.000005870 -0.000002540 10 6 0.000004372 -0.000003311 -0.000000031 11 6 0.000004531 -0.000000619 0.000000620 12 6 0.000002255 0.000000504 0.000000613 13 6 0.000000270 0.000000595 0.000000303 14 6 -0.000000695 0.000002343 0.000000597 15 6 -0.000002685 0.000002557 0.000000260 16 6 -0.000000682 0.000002111 0.000000608 17 6 -0.000000455 0.000002528 0.000000733 18 6 -0.000000935 0.000000983 0.000000039 19 6 -0.000002696 -0.000004750 -0.000001984 20 6 -0.000001415 -0.000000517 -0.000000421 21 6 -0.000001016 -0.000000482 -0.000000357 22 6 -0.000001476 -0.000001853 -0.000000884 23 6 -0.000002257 -0.000003316 -0.000001555 24 6 -0.000002745 -0.000003311 -0.000001649 25 6 -0.000002254 -0.000001954 -0.000001106 26 6 0.000000459 0.000000811 0.000000319 27 6 -0.000000560 -0.000000228 -0.000000221 28 6 -0.000000454 -0.000000067 -0.000000099 29 6 0.000000464 0.000001262 0.000000474 30 6 0.000001309 0.000002438 0.000000988 31 6 0.000001191 0.000002214 0.000000993 32 1 0.000004645 -0.000004610 -0.000000524 33 1 0.000004864 0.000000804 0.000001214 34 1 -0.000000918 -0.000000820 -0.000000463 35 1 0.000000023 0.000003459 0.000001095 36 1 -0.000000219 0.000003007 0.000000918 37 1 -0.000000276 0.000000567 0.000000118 38 1 -0.000001088 -0.000001871 -0.000000788 39 1 -0.000003395 -0.000004421 -0.000002097 40 1 -0.000002630 -0.000001943 -0.000001141 41 1 -0.000001350 -0.000001224 -0.000000668 42 1 0.000000425 0.000001416 0.000000523 43 1 0.000002092 0.000003430 0.000001518 44 1 0.000002820 0.000001670 0.000001112 45 1 0.000002108 -0.000000043 0.000000417 46 1 -0.000003356 0.000001404 -0.000000235 47 1 -0.000003318 0.000003713 0.000000501 48 1 -0.000002691 0.000002744 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 Trust test= 0.00D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.63876071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09350 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11931 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22898 -0.00000 0.00000 0.00002 0.00002 1.22900 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35971 -0.00000 0.00000 -0.00003 -0.00003 -1.35973 D15 2.78518 -0.00000 0.00000 -0.00003 -0.00003 2.78515 D16 0.73745 -0.00000 0.00000 -0.00003 -0.00003 0.73742 D17 1.69609 -0.00000 0.00000 -0.00003 -0.00003 1.69606 D18 -0.44221 -0.00000 0.00000 -0.00003 -0.00003 -0.44225 D19 -2.48994 -0.00000 0.00000 -0.00003 -0.00003 -2.48998 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D29 -3.13940 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 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=-2.810177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901546 8.100737 6.703134 2 9 0 -1.707157 11.025961 3.033173 3 9 0 2.316934 9.183279 -0.078947 4 8 0 1.179274 8.317567 4.484336 5 7 0 1.080547 11.284242 4.983512 6 7 0 2.361931 11.070341 5.345167 7 7 0 2.167733 13.017931 4.215778 8 7 0 -0.478476 7.325593 6.511440 9 7 0 3.572276 4.011864 12.032554 10 6 0 2.969778 12.137050 4.863623 11 6 0 0.986127 12.441981 4.309027 12 6 0 0.046418 10.312787 5.238645 13 6 0 0.063905 9.133644 4.236215 14 6 0 -1.255958 8.316073 4.393504 15 6 0 -1.256737 7.085927 3.485369 16 6 0 -1.425134 7.892700 5.822015 17 6 0 -2.169894 7.374500 8.070374 18 6 0 -0.876113 7.028299 7.795053 19 6 0 2.818149 4.523486 11.316105 20 6 0 0.069870 6.386678 8.713197 21 6 0 -0.204420 6.282093 10.080707 22 6 0 0.690328 5.670438 10.936741 23 6 0 1.888757 5.153157 10.434646 24 6 0 2.176233 5.255842 9.071105 25 6 0 1.271737 5.867211 8.223096 26 6 0 0.189273 9.631604 2.808902 27 6 0 1.219482 9.178815 1.991264 28 6 0 1.313109 9.636218 0.690000 29 6 0 0.414750 10.538049 0.151298 30 6 0 -0.614917 11.000244 0.959048 31 6 0 -0.705592 10.540995 2.257547 32 1 0 4.028889 12.287496 4.991209 33 1 0 0.050748 12.814633 3.925988 34 1 0 1.005183 7.864212 5.326190 35 1 0 -2.084650 8.969931 4.122694 36 1 0 -2.727059 7.230787 8.979700 37 1 0 -1.118416 6.693209 10.485096 38 1 0 0.472243 5.596000 11.992055 39 1 0 3.102146 4.855564 8.684493 40 1 0 1.487649 5.941700 7.167844 41 1 0 1.940046 8.476331 2.378093 42 1 0 0.523906 10.870640 -0.869999 43 1 0 -1.342569 11.711099 0.596704 44 1 0 -0.908197 10.830500 5.204883 45 1 0 0.196257 9.918757 6.241036 46 1 0 -0.403600 6.452336 3.720004 47 1 0 -2.170051 6.510783 3.625983 48 1 0 -1.192551 7.383727 2.440353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842739 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650073 4.215775 4.781975 0.000000 5 N 5.380416 3.412012 5.618824 3.009997 0.000000 6 N 6.194095 4.680253 5.743174 3.117286 1.348515 7 N 7.487545 4.514562 5.759468 4.810675 2.185650 8 N 2.551247 5.225009 7.395844 2.800232 4.520621 9 N 9.329093 12.572145 13.229054 9.013386 10.430014 10 C 7.358537 5.143810 5.794822 4.235352 2.076258 11 C 6.300171 3.299499 5.625344 4.132654 1.343207 12 C 3.965903 2.906501 5.891334 2.415211 1.441610 13 C 3.993305 2.857417 4.868185 1.404135 2.493408 14 C 2.844068 3.065547 5.789683 2.436926 3.823270 15 C 3.753565 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204106 7.105633 2.958520 4.299312 17 C 1.712331 6.238645 9.477064 4.996596 5.948123 18 C 2.538659 6.272754 8.765807 4.104592 5.463179 19 C 8.172584 11.461568 12.321205 7.984612 9.424904 20 C 3.975885 7.546088 9.495897 4.779369 6.238441 21 C 4.689344 8.627296 10.862443 6.113684 7.256309 22 C 6.060638 9.843574 11.676098 6.991415 8.191947 23 C 6.749771 10.109512 11.267691 6.776655 8.243680 24 C 6.283673 9.210408 9.958314 5.604153 7.365497 25 C 4.971439 7.900748 9.000703 4.471143 6.314720 26 C 5.202092 2.364524 3.614915 2.348165 2.873066 27 C 6.351917 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067413 1.343167 4.019171 4.604814 29 C 7.737239 3.611890 2.346639 4.928514 4.934610 30 C 6.828641 2.344278 3.602020 4.779491 4.376250 31 C 5.526330 1.356437 4.054412 3.668097 3.342692 32 H 8.275903 6.190929 6.186553 4.912999 3.114370 33 H 6.216864 2.662085 5.861897 4.670002 2.126249 34 H 4.149030 4.755142 5.716305 0.971883 3.437981 35 H 2.842796 2.357291 6.088780 3.348068 4.014413 36 H 2.443360 7.127744 10.550506 6.053828 6.848203 37 H 4.411793 8.640053 11.384247 6.627748 7.495362 38 H 6.754912 10.700273 12.727158 8.017023 9.046867 39 H 7.106423 9.650939 9.805282 5.772714 7.688434 40 H 4.913495 7.290542 7.981950 3.597368 5.786173 41 H 6.502928 4.497981 2.584350 2.245048 3.925724 42 H 8.761189 4.498502 2.586097 5.967964 5.894447 43 H 7.263168 2.557091 4.498704 5.743643 5.029690 44 H 3.697270 2.322254 6.405752 3.345378 2.051826 45 H 3.621480 3.890922 6.706741 2.572183 2.056182 46 H 4.225640 4.805106 5.412151 2.562963 5.210226 47 H 3.540042 4.577393 6.403263 3.901181 5.932552 48 H 4.648233 3.725873 4.679930 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842648 6.683950 0.000000 9 N 9.798376 12.007663 7.607372 0.000000 10 C 1.318799 1.356072 6.144581 10.852429 0.000000 11 C 2.201777 1.317803 5.759610 11.722112 2.082169 12 C 2.438614 3.586647 3.289201 9.914157 3.466210 13 C 3.203357 4.417487 2.956328 9.966153 4.225895 14 C 4.645512 5.818996 2.463976 10.009653 5.716443 15 C 5.694661 6.888335 3.133725 10.287060 6.728808 16 C 4.966553 6.461941 1.301183 8.865991 6.184519 17 C 6.451623 8.094519 2.300774 7.744592 7.705931 18 C 5.729308 7.612614 1.376286 6.844228 7.034450 19 C 8.872516 11.090233 6.465628 1.159209 9.981176 20 C 6.207565 8.282591 2.455602 5.378171 7.503030 21 C 7.206858 9.240996 3.728762 4.819448 8.460143 22 C 7.951031 10.066763 4.867128 3.501043 9.159461 23 C 7.819191 10.030295 5.070978 2.586522 8.998870 24 C 6.908364 9.155561 4.228858 3.502370 8.104544 25 C 6.045127 8.245859 2.849542 4.821490 7.313022 26 C 3.636351 4.166631 4.412750 11.318214 4.269701 27 C 4.016433 4.537230 5.171990 11.535187 4.479413 28 C 4.982702 4.959584 6.514439 12.860432 5.139829 29 C 5.572354 5.073732 7.181164 13.918524 5.593834 30 C 5.301375 4.735028 6.659634 13.747457 5.421076 31 C 4.384439 4.269177 5.337226 12.509215 4.779892 32 H 2.094159 2.144465 6.873712 10.875436 1.077325 33 H 3.224622 2.146376 6.090500 12.474225 3.139906 34 H 3.481435 5.398644 1.973872 8.148980 4.725542 35 H 5.067371 5.871774 3.315078 10.915545 6.010562 36 H 7.338244 8.952373 3.340273 7.704739 8.571316 37 H 7.595457 9.492377 4.074233 5.620217 8.828912 38 H 8.815920 10.882565 5.825161 3.481571 9.991874 39 H 7.093833 9.352367 4.862516 3.484589 8.224148 40 H 5.512665 7.697418 2.492324 5.633413 6.774105 41 H 3.963635 4.904595 4.925242 10.761239 4.543025 42 H 6.484328 5.760048 8.249713 14.926863 6.360857 43 H 6.056550 5.208428 7.413731 14.636003 6.081477 44 H 3.281911 3.901862 3.765119 10.638869 4.106363 45 H 2.611296 4.194432 2.693118 8.934796 3.809266 46 H 5.622747 7.068563 2.925799 9.532155 6.708466 47 H 6.654624 7.842652 3.442557 10.482812 7.720393 48 H 5.887564 6.796168 4.133646 11.228684 6.766927 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435242 1.547756 0.000000 14 C 4.696510 2.529291 1.560513 0.000000 15 C 5.864825 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504384 1.499503 2.477732 17 C 7.056031 4.643733 4.773387 3.903999 4.683951 18 C 6.702855 4.263114 4.240453 3.656936 4.326843 19 C 10.731170 8.839345 8.886183 8.882819 9.191910 20 C 7.543404 5.242842 5.252545 4.913261 5.438659 21 C 8.524899 6.305154 6.508565 6.130830 6.726960 22 C 9.479867 7.377962 7.568570 7.321295 7.830556 23 C 9.563729 7.550789 7.589131 7.509239 7.869065 24 C 8.702547 6.693023 6.547934 6.559337 6.806977 25 C 7.656965 5.492859 5.293738 5.201148 5.506768 26 C 3.283835 2.527463 1.516873 2.516005 3.004834 27 C 4.009331 3.634207 2.525313 3.555684 3.569900 28 C 4.590923 4.769950 3.793248 4.696683 4.574077 29 C 4.608485 5.105635 4.333819 5.071957 5.082031 30 C 3.983002 4.384622 3.832077 4.405813 4.702776 31 C 3.268674 3.082944 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122294 6.637700 7.567147 33 H 1.077275 2.825300 3.694061 4.707769 5.892515 34 H 4.689452 2.631048 1.919768 2.487336 3.018382 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922089 5.584478 5.823315 4.937123 5.689509 37 H 8.696051 6.479462 6.811910 6.305561 7.012099 38 H 10.303420 8.248512 8.534326 8.253693 8.807551 39 H 9.009771 7.140912 6.878958 7.027146 7.141797 40 H 7.118849 4.990527 4.561798 4.567493 4.733026 41 H 4.512743 3.891164 2.721136 3.781800 3.657691 42 H 5.431857 6.152620 5.413148 6.115406 6.038541 43 H 4.442787 5.043032 4.676268 5.094055 5.453803 44 H 2.643462 1.086488 2.182343 2.664886 4.135219 45 H 3.274632 1.087427 2.157133 2.844451 4.210679 46 H 6.176904 4.172753 2.770279 2.157228 1.088271 47 H 6.753304 4.687072 3.498905 2.164191 1.088442 48 H 5.815885 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016269 2.496439 3.708751 1.398663 22 C 5.964398 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520820 4.937509 3.753229 2.447126 2.417365 25 C 4.140158 3.760328 2.478831 3.709945 1.398044 26 C 3.835225 6.192195 5.724854 10.265299 6.738287 27 C 4.829362 7.190202 6.534539 10.544216 7.368990 28 C 6.072512 8.468565 7.878814 11.887778 8.745103 29 C 6.522275 8.910678 8.509504 12.907525 9.521498 30 C 5.827669 8.132338 7.910469 12.688694 9.048798 31 C 4.498515 6.779368 6.559884 11.431737 7.715899 32 H 7.053427 8.487856 7.718791 10.087122 8.021638 33 H 5.477094 7.190426 7.022135 11.446197 8.014757 34 H 2.480543 4.225101 3.214546 7.094108 3.811788 35 H 2.117328 4.258737 4.326282 9.775145 5.691034 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720412 2.721640 4.571085 2.155369 38 H 6.851588 5.052082 4.635123 2.666546 3.396761 39 H 6.157454 5.875082 4.619353 2.667641 3.397032 40 H 3.755258 4.030521 2.676091 4.581444 2.143879 41 H 4.850326 7.106877 6.274632 9.812447 6.928041 42 H 7.579573 9.970448 9.581584 13.930220 10.590076 43 H 6.472315 8.680225 8.600141 13.560195 9.809276 44 H 3.046103 4.663353 4.600733 9.539975 5.745646 45 H 2.628573 3.926627 3.452491 7.857454 4.313136 46 H 2.745293 4.784967 4.142587 8.473540 5.016020 47 H 2.699472 4.527540 4.395821 9.379203 5.559891 48 H 3.427650 5.714230 5.375804 10.151140 6.475830 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397295 0.000000 25 C 2.408710 2.782198 2.404484 1.382391 0.000000 26 C 8.015820 9.055587 9.005372 7.893700 6.682506 27 C 8.709626 9.623423 9.377876 8.150414 7.057279 28 C 10.086546 11.005042 10.741849 9.496083 8.423459 29 C 10.820798 11.836188 11.701154 10.515107 9.365098 30 C 10.277845 11.387047 11.412439 10.324443 9.092517 31 C 8.921392 10.049841 10.130369 9.091882 7.832104 32 H 8.938051 9.501620 9.225506 8.337987 7.698509 33 H 8.978849 10.029916 10.219545 9.387503 8.259698 34 H 5.154771 6.032417 5.850371 4.711617 3.528615 35 H 6.801297 8.063398 8.378333 7.512413 6.140480 36 H 2.911347 4.235945 5.266799 5.286874 4.292104 37 H 1.080711 2.126406 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862357 39 H 3.862354 3.399045 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291181 9.093145 8.715169 7.431268 6.435698 42 H 11.895511 12.902282 12.741563 11.536103 10.405668 43 H 10.987074 12.146547 12.256964 11.219081 9.957282 44 H 6.704996 7.876276 8.210092 7.452395 6.204511 45 H 5.303672 6.351533 6.569769 5.802790 4.636836 46 H 6.366097 7.340935 7.213126 6.059820 4.840141 47 H 6.751256 7.895259 8.042074 7.079153 5.778713 48 H 7.782352 8.869565 8.853170 7.735856 6.466270 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153531 5.153285 5.736300 6.288665 6.283333 33 H 3.376202 4.281153 4.708236 4.423078 3.540883 34 H 3.182158 3.591078 4.972834 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235169 8.258828 9.530382 9.937285 9.110478 37 H 8.322750 9.153643 10.512731 11.131970 10.466596 38 H 10.034763 10.649449 12.031910 12.830848 12.333491 39 H 8.112827 8.187444 9.485105 10.598497 10.547803 40 H 5.856753 6.111286 7.459383 8.456326 8.280024 41 H 2.141368 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433403 5.669319 6.125044 5.452248 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524558 5.913839 5.448508 48 H 2.664248 3.040053 3.796812 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739206 0.000000 33 H 2.919790 4.151888 0.000000 34 H 4.416841 5.368468 5.232416 0.000000 35 H 2.801574 7.009701 4.402312 3.495437 0.000000 36 H 7.760873 9.333874 8.027176 5.261083 5.198829 37 H 9.092218 9.379423 9.047688 5.700459 6.826216 38 H 10.981844 10.316864 10.832716 7.061343 8.935768 39 H 9.387684 8.350617 9.762232 4.972667 8.039955 40 H 7.076357 7.173894 7.733790 2.705645 5.586094 41 H 3.358089 5.071156 4.978583 3.152767 4.414232 42 H 3.376667 6.974679 5.196584 6.903839 5.945102 43 H 2.129151 6.963941 3.774023 6.532880 4.527393 44 H 2.968442 5.152020 2.547926 3.531941 2.452935 45 H 4.131427 4.675687 3.710352 2.390075 3.254255 46 H 4.352827 7.437204 6.381824 2.560839 3.053911 47 H 4.501095 8.582605 6.690326 3.847672 2.510263 48 H 3.199826 7.603765 5.766077 3.659092 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267804 0.000000 38 H 4.688533 2.450508 0.000000 39 H 6.301465 4.942900 4.290058 0.000000 40 H 4.765326 4.284916 4.942021 2.467086 0.000000 41 H 8.180127 8.846311 10.142930 7.364178 5.437898 42 H 10.992447 12.210091 13.901688 11.580880 9.477878 43 H 9.605448 11.090976 13.059173 11.496355 9.191082 44 H 5.524079 6.711335 8.681665 7.993147 5.787371 45 H 4.824028 5.490407 7.199765 6.328554 4.282949 46 H 5.802487 6.807015 8.362251 6.283796 3.965498 47 H 5.430557 6.941660 8.820981 7.491618 5.123222 48 H 6.718718 8.074664 9.859133 7.989074 5.622462 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652455 6.241532 4.711628 0.000000 45 H 4.477021 7.181939 6.118738 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650571 4.327991 47 H 4.723717 6.817595 6.074911 4.769188 4.904304 48 H 3.318256 5.105215 4.706134 4.427610 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190195798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791768680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000020 0.000023 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2837 1534. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 0.000003572 0.000001056 2 9 0.000002269 0.000003259 0.000001450 3 9 -0.000001209 -0.000001173 -0.000000781 4 8 -0.000000836 -0.000000833 -0.000000450 5 7 0.000003741 -0.000000648 -0.000000209 6 7 0.000003121 -0.000002444 0.000000286 7 7 0.000005428 -0.000001980 0.000000167 8 7 -0.000001307 0.000000756 0.000000089 9 7 -0.000003126 -0.000005855 -0.000002454 10 6 0.000004421 -0.000003555 -0.000000255 11 6 0.000004289 -0.000000192 0.000001486 12 6 0.000002011 0.000000067 0.000000476 13 6 0.000000422 0.000000843 0.000000043 14 6 -0.000000862 0.000002156 0.000000624 15 6 -0.000002516 0.000002617 0.000000357 16 6 -0.000000303 0.000002297 0.000000466 17 6 -0.000000276 0.000002644 0.000000714 18 6 -0.000000977 0.000000815 0.000000132 19 6 -0.000002689 -0.000004772 -0.000002130 20 6 -0.000001329 -0.000000511 -0.000000520 21 6 -0.000000962 -0.000000560 -0.000000493 22 6 -0.000001161 -0.000002001 -0.000000919 23 6 -0.000002518 -0.000003178 -0.000001546 24 6 -0.000002641 -0.000003380 -0.000001384 25 6 -0.000002486 -0.000001788 -0.000000987 26 6 0.000000171 0.000000968 0.000000381 27 6 -0.000000610 -0.000000132 -0.000000268 28 6 -0.000000789 0.000000055 0.000000273 29 6 0.000000382 0.000001314 0.000000409 30 6 0.000001449 0.000002321 0.000000951 31 6 0.000001433 0.000002064 0.000001174 32 1 0.000004627 -0.000004574 -0.000000567 33 1 0.000004865 0.000000600 0.000001222 34 1 -0.000000837 -0.000000864 -0.000000371 35 1 0.000000025 0.000003512 0.000001147 36 1 -0.000000225 0.000003107 0.000000916 37 1 -0.000000350 0.000000557 0.000000125 38 1 -0.000001074 -0.000001887 -0.000000893 39 1 -0.000003445 -0.000004375 -0.000002075 40 1 -0.000002620 -0.000001917 -0.000001152 41 1 -0.000001265 -0.000001308 -0.000000732 42 1 0.000000386 0.000001417 0.000000579 43 1 0.000002108 0.000003432 0.000001508 44 1 0.000002885 0.000001689 0.000001066 45 1 0.000002123 0.000000058 0.000000443 46 1 -0.000003445 0.000001398 -0.000000250 47 1 -0.000003421 0.000003610 0.000000479 48 1 -0.000002759 0.000002800 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000083 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= -1.23D-11 DEPred=-2.81D-11 R= 4.37D-01 Trust test= 4.37D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.02586094D-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: 0.43465 0.56535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -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 0.000030 0.000004 NO Predicted change in Energy=-3.321413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901559 8.100701 6.703120 2 9 0 -1.707145 11.025975 3.033190 3 9 0 2.316916 9.183280 -0.078961 4 8 0 1.179269 8.317546 4.484321 5 7 0 1.080566 11.284225 4.983510 6 7 0 2.361955 11.070308 5.345136 7 7 0 2.167748 13.017919 4.215784 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572283 4.011912 12.032579 10 6 0 2.969800 12.137020 4.863596 11 6 0 0.986140 12.441977 4.309050 12 6 0 0.046435 10.312772 5.238648 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256757 7.085933 3.485360 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169907 7.374470 8.070361 18 6 0 -0.876118 7.028289 7.795049 19 6 0 2.818154 4.523523 11.316124 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204442 6.282066 10.080702 22 6 0 0.690308 5.670423 10.936741 23 6 0 1.888760 5.153182 10.434659 24 6 0 2.176255 5.255895 9.071124 25 6 0 1.271756 5.867252 8.223109 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219473 9.178810 1.991254 28 6 0 1.313097 9.636222 0.689994 29 6 0 0.414744 10.538063 0.151302 30 6 0 -0.614916 11.000262 0.959061 31 6 0 -0.705588 10.541005 2.257557 32 1 0 4.028915 12.287456 4.991162 33 1 0 0.050755 12.814641 3.926036 34 1 0 1.005183 7.864196 5.326179 35 1 0 -2.084650 8.969940 4.122701 36 1 0 -2.727076 7.230748 8.979684 37 1 0 -1.118457 6.693150 10.485082 38 1 0 0.472208 5.595963 11.992051 39 1 0 3.102185 4.855648 8.684522 40 1 0 1.487685 5.941763 7.167863 41 1 0 1.940033 8.476318 2.378075 42 1 0 0.523897 10.870660 -0.869993 43 1 0 -1.342563 11.711126 0.596725 44 1 0 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6.238648 9.477068 4.996604 5.948143 18 C 2.538659 6.272750 8.765813 4.104597 5.463181 19 C 8.172584 11.461553 12.321223 7.984615 9.424876 20 C 3.975885 7.546080 9.495908 4.779374 6.238432 21 C 4.689343 8.627294 10.862460 6.113699 7.256321 22 C 6.060637 9.843568 11.676117 6.991428 8.191949 23 C 6.749771 10.109499 11.267707 6.776658 8.243657 24 C 6.283675 9.210389 9.958323 5.604146 7.365452 25 C 4.971441 7.900729 9.000710 4.471133 6.314677 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376241 31 C 5.526337 1.356436 4.054412 3.668097 3.342685 32 H 8.275940 6.190910 6.186517 4.912999 3.114369 33 H 6.216879 2.662088 5.861934 4.670021 2.126249 34 H 4.149040 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127748 10.550511 6.053837 6.848227 37 H 4.411791 8.640059 11.384268 6.627771 7.495396 38 H 6.754910 10.700270 12.727180 8.017041 9.046881 39 H 7.106425 9.650913 9.805288 5.772697 7.688370 40 H 4.913498 7.290519 7.981949 3.597341 5.786108 41 H 6.502932 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967964 5.894440 43 H 7.263174 2.557091 4.498704 5.743643 5.029680 44 H 3.697296 2.322254 6.405753 3.345379 2.051825 45 H 3.621517 3.890921 6.706739 2.572183 2.056183 46 H 4.225623 4.805107 5.412153 2.562963 5.210229 47 H 3.540012 4.577394 6.403266 3.901181 5.932553 48 H 4.648215 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683942 0.000000 9 N 9.798354 12.007630 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852405 0.000000 11 C 2.201777 1.317803 5.759599 11.722076 2.082169 12 C 2.438614 3.586647 3.289187 9.914129 3.466210 13 C 3.203350 4.417491 2.956324 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694655 6.888339 3.133739 10.287089 6.728804 16 C 4.966559 6.461944 1.301183 8.865993 6.184524 17 C 6.451654 8.094537 2.300774 7.744592 7.705960 18 C 5.729320 7.612616 1.376286 6.844229 7.034460 19 C 8.872497 11.090203 6.465630 1.159209 9.981155 20 C 6.207567 8.282582 2.455603 5.378171 7.503030 21 C 7.206888 9.241009 3.728764 4.819448 8.460171 22 C 7.951051 10.066767 4.867129 3.501042 9.159479 23 C 7.819178 10.030270 5.070980 2.586522 8.998855 24 C 6.908319 9.155513 4.228859 3.502371 8.104498 25 C 6.045085 8.245817 2.849543 4.821491 7.312980 26 C 3.636333 4.166632 4.412749 11.318213 4.269687 27 C 4.016411 4.537236 5.171993 11.535197 4.479397 28 C 4.982675 4.959586 6.514442 12.860444 5.139806 29 C 5.572327 5.073728 7.181166 13.918529 5.593808 30 C 5.301352 4.735019 6.659632 13.747454 5.421052 31 C 4.384419 4.269170 5.337223 12.509208 4.779872 32 H 2.094159 2.144465 6.873709 10.875417 1.077325 33 H 3.224622 2.146377 6.090485 12.474183 3.139906 34 H 3.481429 5.398647 1.973873 8.148982 4.725540 35 H 5.067366 5.871770 3.315077 10.915545 6.010556 36 H 7.338283 8.952396 3.340273 7.704739 8.571352 37 H 7.595514 9.492415 4.074236 5.620216 8.828968 38 H 8.815956 10.882583 5.825163 3.481569 9.991910 39 H 7.093760 9.352297 4.862516 3.484591 8.224073 40 H 5.512591 7.697353 2.492323 5.633413 6.774033 41 H 3.963617 4.904607 4.925247 10.761256 4.543014 42 H 6.484301 5.760043 8.249715 14.926871 6.360830 43 H 6.056527 5.208415 7.413728 14.635996 6.081452 44 H 3.281913 3.901859 3.765101 10.638835 4.106363 45 H 2.611302 4.194432 2.693101 8.934762 3.809269 46 H 5.622743 7.068570 2.925818 9.532194 6.708465 47 H 6.654620 7.842654 3.442573 10.482847 7.720390 48 H 5.887553 6.796170 4.133658 11.228715 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056042 4.643747 4.773394 3.903999 4.683945 18 C 6.702851 4.263111 4.240454 3.656937 4.326850 19 C 10.731136 8.839318 8.886179 8.882824 9.191937 20 C 7.543389 5.242829 5.252543 4.913264 5.438674 21 C 8.524902 6.305158 6.508573 6.130834 6.726968 22 C 9.479861 7.377957 7.568575 7.321299 7.830569 23 C 9.563700 7.550766 7.589127 7.509244 7.869089 24 C 8.702500 6.692983 6.547921 6.559342 6.807009 25 C 7.656922 5.492820 5.293724 5.201152 5.506799 26 C 3.283847 2.527462 1.516873 2.516005 3.004834 27 C 4.009349 3.634206 2.525313 3.555684 3.569902 28 C 4.590939 4.769948 3.793247 4.696683 4.574078 29 C 4.608497 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832077 4.405814 4.702778 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689456 2.631043 1.919767 2.487340 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922102 5.584495 5.823323 4.937121 5.689499 37 H 8.696075 6.479484 6.811926 6.305564 7.012098 38 H 10.303424 8.248517 8.534336 8.253697 8.807560 39 H 9.009706 7.140859 6.878937 7.027151 7.141837 40 H 7.118789 4.990471 4.561773 4.567497 4.733066 41 H 4.512763 3.891164 2.721137 3.781800 3.657693 42 H 5.431868 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265298 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468569 7.878818 11.887789 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132341 7.910469 12.688691 9.048796 31 C 4.498515 6.779371 6.559883 11.431731 7.715896 32 H 7.053433 8.487891 7.718806 10.087107 8.021644 33 H 5.477093 7.190426 7.022123 11.446158 8.014735 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274640 9.812462 6.928051 42 H 7.579574 9.970450 9.581587 13.930227 10.590079 43 H 6.472315 8.680226 8.600139 13.560189 9.809272 44 H 3.046101 4.663361 4.600724 9.539943 5.745626 45 H 2.628578 3.926648 3.452489 7.857422 4.313120 46 H 2.745294 4.784963 4.142598 8.473576 5.016042 47 H 2.699472 4.527527 4.395827 9.379236 5.559908 48 H 3.427650 5.714223 5.375810 10.151169 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015828 9.055594 9.005371 7.893692 6.682497 27 C 8.709639 9.623437 9.377884 8.150414 7.057278 28 C 10.086559 11.005056 10.741859 9.496086 8.423459 29 C 10.820808 11.836197 11.701158 10.515106 9.365096 30 C 10.277850 11.387050 11.412436 10.324435 9.092509 31 C 8.921395 10.049842 10.130364 9.091870 7.832092 32 H 8.938089 9.501649 9.225497 8.337942 7.698469 33 H 8.978840 10.029899 10.219510 9.387455 8.259655 34 H 5.154785 6.032428 5.850374 4.711609 3.528605 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291199 9.093164 8.715183 7.431274 6.435701 42 H 11.895520 12.902292 12.741569 11.536104 10.405667 43 H 10.987075 12.146547 12.256958 11.219070 9.957272 44 H 6.704990 7.876263 8.210062 7.452353 6.204471 45 H 5.303677 6.351527 6.569740 5.802741 4.636787 46 H 6.366112 7.340957 7.213159 6.059863 4.840181 47 H 6.751261 7.895272 8.042104 7.079196 5.778754 48 H 7.782360 8.869580 8.853195 7.735888 6.466299 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153512 5.153260 5.736266 6.288629 6.283301 33 H 3.376227 4.281185 4.708272 4.423111 3.540909 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937288 9.110480 37 H 8.322766 9.153662 10.512749 11.131984 10.466607 38 H 10.034774 10.649466 12.031927 12.830861 12.333497 39 H 8.112813 8.187439 9.485104 10.598492 10.547790 40 H 5.856735 6.111275 7.459376 8.456317 8.280010 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613396 4.718593 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913842 5.448509 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495439 0.000000 36 H 7.760876 9.333917 8.027176 5.261093 5.198825 37 H 9.092229 9.379491 9.047696 5.700480 6.826214 38 H 10.981849 10.316913 10.832706 7.061359 8.935766 39 H 9.387667 8.350539 9.762171 4.972650 8.039955 40 H 7.076339 7.173820 7.733735 2.705616 5.586094 41 H 3.358089 5.071137 4.978615 3.152770 4.414233 42 H 3.376667 6.974640 5.196617 6.903841 5.945103 43 H 2.129151 6.963908 3.774043 6.532880 4.527394 44 H 2.968442 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710345 2.390068 3.254258 46 H 4.352828 7.437200 6.381840 2.560850 3.053911 47 H 4.501097 8.582599 6.690335 3.847681 2.510263 48 H 3.199827 7.603753 5.766094 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846334 10.142953 7.364178 5.437891 42 H 10.992449 12.210105 13.901701 11.580876 9.477871 43 H 9.605449 11.090984 13.059175 11.496339 9.191067 44 H 5.524089 6.711347 8.681660 7.993094 5.787319 45 H 4.824053 5.490436 7.199770 6.328490 4.282880 46 H 5.802481 6.807020 8.362268 6.283847 3.965551 47 H 5.430541 6.941650 8.820986 7.491671 5.123278 48 H 6.718708 8.074664 9.859144 7.989114 5.622500 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650570 4.327994 47 H 4.723719 6.817598 6.074912 4.769186 4.904308 48 H 3.318258 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190551812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792124738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000017 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2363 72. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000026 0.000003802 0.000001187 2 9 0.000002297 0.000003219 0.000001443 3 9 -0.000001275 -0.000001162 -0.000000727 4 8 -0.000000664 -0.000000835 -0.000000423 5 7 0.000003009 -0.000000674 0.000000178 6 7 0.000003282 -0.000002746 0.000000055 7 7 0.000005185 -0.000002286 0.000000467 8 7 -0.000001130 0.000000742 -0.000000007 9 7 -0.000003114 -0.000005885 -0.000002506 10 6 0.000004490 -0.000002830 -0.000000328 11 6 0.000004767 -0.000000477 0.000000872 12 6 0.000002165 0.000000319 0.000000564 13 6 0.000000266 0.000000780 0.000000195 14 6 -0.000000711 0.000002312 0.000000626 15 6 -0.000002646 0.000002575 0.000000278 16 6 -0.000000704 0.000002230 0.000000451 17 6 -0.000000340 0.000002537 0.000000706 18 6 -0.000001021 0.000000903 0.000000286 19 6 -0.000002613 -0.000004803 -0.000001956 20 6 -0.000001419 -0.000000492 -0.000000470 21 6 -0.000000946 -0.000000521 -0.000000415 22 6 -0.000001506 -0.000001832 -0.000000874 23 6 -0.000002408 -0.000003247 -0.000001503 24 6 -0.000002684 -0.000003331 -0.000001711 25 6 -0.000002378 -0.000001884 -0.000001073 26 6 0.000000061 0.000001080 0.000000378 27 6 -0.000000610 -0.000000240 -0.000000069 28 6 -0.000000623 0.000000100 -0.000000185 29 6 0.000000274 0.000001373 0.000000530 30 6 0.000001375 0.000002287 0.000001218 31 6 0.000001450 0.000002103 0.000000828 32 1 0.000004619 -0.000004655 -0.000000506 33 1 0.000004958 0.000000683 0.000001269 34 1 -0.000000884 -0.000000863 -0.000000403 35 1 0.000000048 0.000003438 0.000001129 36 1 -0.000000213 0.000003040 0.000000903 37 1 -0.000000285 0.000000564 0.000000122 38 1 -0.000001066 -0.000001875 -0.000000831 39 1 -0.000003373 -0.000004433 -0.000002096 40 1 -0.000002609 -0.000001947 -0.000001157 41 1 -0.000001242 -0.000001315 -0.000000660 42 1 0.000000435 0.000001394 0.000000552 43 1 0.000002141 0.000003391 0.000001516 44 1 0.000002926 0.000001648 0.000001112 45 1 0.000002124 -0.000000011 0.000000438 46 1 -0.000003382 0.000001397 -0.000000242 47 1 -0.000003343 0.000003679 0.000000493 48 1 -0.000002711 0.000002750 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005885 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000057 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= -5.91D-12 DEPred=-3.32D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.71201271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62543 0.37457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 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-0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.060900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901554 8.100713 6.703124 2 9 0 -1.707149 11.025969 3.033184 3 9 0 2.316923 9.183283 -0.078957 4 8 0 1.179272 8.317553 4.484326 5 7 0 1.080558 11.284231 4.983511 6 7 0 2.361946 11.070321 5.345148 7 7 0 2.167741 13.017924 4.215783 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572278 4.011892 12.032572 10 6 0 2.969791 12.137032 4.863606 11 6 0 0.986134 12.441980 4.309043 12 6 0 0.046428 10.312776 5.238647 13 6 0 0.063906 9.133638 4.236212 14 6 0 -1.255960 8.316072 4.393502 15 6 0 -1.256749 7.085930 3.485362 16 6 0 -1.425134 7.892695 5.822012 17 6 0 -2.169901 7.374482 8.070366 18 6 0 -0.876115 7.028293 7.795050 19 6 0 2.818151 4.523508 11.316118 20 6 0 0.069869 6.386679 8.713198 21 6 0 -0.204432 6.282081 10.080704 22 6 0 0.690317 5.670432 10.936742 23 6 0 1.888758 5.153173 10.434655 24 6 0 2.176245 5.255871 9.071117 25 6 0 1.271747 5.867233 8.223104 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219477 9.178813 1.991257 28 6 0 1.313102 9.636222 0.689996 29 6 0 0.414746 10.538059 0.151301 30 6 0 -0.614917 11.000255 0.959056 31 6 0 -0.705589 10.541001 2.257554 32 1 0 4.028905 12.287472 4.991179 33 1 0 0.050751 12.814638 3.926021 34 1 0 1.005184 7.864201 5.326183 35 1 0 -2.084649 8.969935 4.122698 36 1 0 -2.727069 7.230764 8.979690 37 1 0 -1.118438 6.693180 10.485088 38 1 0 0.472223 5.595984 11.992054 39 1 0 3.102167 4.855609 8.684511 40 1 0 1.487669 5.941733 7.167855 41 1 0 1.940039 8.476324 2.378080 42 1 0 0.523900 10.870654 -0.869995 43 1 0 -1.342566 11.711116 0.596718 44 1 0 -0.908185 10.830493 5.204891 45 1 0 0.196272 9.918743 6.241035 46 1 0 -0.403614 6.452333 3.719991 47 1 0 -2.170066 6.510791 3.625977 48 1 0 -1.192565 7.383734 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650077 4.215774 4.781975 0.000000 5 N 5.380434 3.412006 5.618822 3.010002 0.000000 6 N 6.194118 4.680244 5.743157 3.117285 1.348515 7 N 7.487561 4.514554 5.759472 4.810684 2.185650 8 N 2.551247 5.225004 7.395849 2.800232 4.520615 9 N 9.329093 12.572136 13.229071 9.013391 10.429997 10 C 7.358558 5.143800 5.794808 4.235355 2.076258 11 C 6.300185 3.299496 5.625358 4.132665 1.343207 12 C 3.965919 2.906500 5.891333 2.415212 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065546 5.789684 2.436926 3.823270 15 C 3.753553 3.991395 5.465747 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299313 17 C 1.712331 6.238645 9.477067 4.996601 5.948134 18 C 2.538659 6.272750 8.765812 4.104595 5.463179 19 C 8.172584 11.461558 12.321219 7.984615 9.424888 20 C 3.975885 7.546082 9.495905 4.779373 6.238435 21 C 4.689343 8.627292 10.862454 6.113693 7.256314 22 C 6.060637 9.843569 11.676111 6.991423 8.191946 23 C 6.749771 10.109503 11.267704 6.776658 8.243666 24 C 6.283674 9.210397 9.958323 5.604151 7.365472 25 C 4.971440 7.900737 9.000710 4.471139 6.314696 26 C 5.202096 2.364523 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737240 3.611889 2.346640 4.928514 4.934606 30 C 6.828643 2.344278 3.602020 4.779490 4.376244 31 C 5.526333 1.356436 4.054412 3.668097 3.342687 32 H 8.275926 6.190916 6.186529 4.913000 3.114370 33 H 6.216871 2.662087 5.861922 4.670015 2.126249 34 H 4.149037 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127744 10.550510 6.053834 6.848216 37 H 4.411792 8.640053 11.384259 6.627761 7.495378 38 H 6.754911 10.700269 12.727173 8.017034 9.046872 39 H 7.106424 9.650925 9.805291 5.772706 7.688399 40 H 4.913496 7.290530 7.981954 3.597355 5.786137 41 H 6.502930 4.497981 2.584349 2.245049 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894443 43 H 7.263170 2.557091 4.498704 5.743642 5.029684 44 H 3.697285 2.322254 6.405753 3.345378 2.051825 45 H 3.621503 3.890921 6.706740 2.572183 2.056182 46 H 4.225629 4.805107 5.412154 2.562964 5.210229 47 H 3.540023 4.577393 6.403266 3.901181 5.932553 48 H 4.648221 3.725872 4.679934 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683945 0.000000 9 N 9.798365 12.007644 7.607373 0.000000 10 C 1.318799 1.356071 6.144577 10.852417 0.000000 11 C 2.201777 1.317803 5.759603 11.722090 2.082169 12 C 2.438614 3.586647 3.289192 9.914140 3.466210 13 C 3.203353 4.417490 2.956325 9.966151 4.225893 14 C 4.645510 5.818997 2.463978 10.009657 5.716442 15 C 5.694658 6.888338 3.133734 10.287079 6.728806 16 C 4.966557 6.461942 1.301183 8.865992 6.184522 17 C 6.451641 8.094528 2.300774 7.744592 7.705947 18 C 5.729315 7.612614 1.376286 6.844229 7.034456 19 C 8.872506 11.090216 6.465630 1.159209 9.981165 20 C 6.207566 8.282585 2.455602 5.378171 7.503030 21 C 7.206874 9.241001 3.728763 4.819448 8.460157 22 C 7.951042 10.066762 4.867129 3.501042 9.159470 23 C 7.819184 10.030280 5.070979 2.586522 8.998862 24 C 6.908339 9.155534 4.228859 3.502371 8.104520 25 C 6.045104 8.245836 2.849543 4.821491 7.312999 26 C 3.636340 4.166632 4.412750 11.318215 4.269692 27 C 4.016419 4.537234 5.171993 11.535196 4.479403 28 C 4.982685 4.959586 6.514442 12.860443 5.139814 29 C 5.572337 5.073730 7.181166 13.918530 5.593818 30 C 5.301360 4.735023 6.659632 13.747456 5.421061 31 C 4.384426 4.269173 5.337224 12.509212 4.779879 32 H 2.094159 2.144465 6.873711 10.875428 1.077325 33 H 3.224622 2.146377 6.090490 12.474199 3.139906 34 H 3.481431 5.398646 1.973874 8.148982 4.725541 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338267 8.952384 3.340273 7.704739 8.571337 37 H 7.595487 9.492395 4.074234 5.620216 8.828942 38 H 8.815939 10.882572 5.825162 3.481570 9.991893 39 H 7.093794 9.352329 4.862517 3.484591 8.224108 40 H 5.512625 7.697383 2.492324 5.633413 6.774067 41 H 3.963624 4.904603 4.925246 10.761253 4.543018 42 H 6.484311 5.760045 8.249714 14.926870 6.360840 43 H 6.056535 5.208420 7.413729 14.636000 6.081461 44 H 3.281912 3.901860 3.765107 10.638848 4.106363 45 H 2.611300 4.194432 2.693107 8.934775 3.809268 46 H 5.622746 7.068569 2.925812 9.532181 6.708467 47 H 6.654622 7.842654 3.442568 10.482835 7.720392 48 H 5.887558 6.796170 4.133654 11.228705 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891817 2.504385 1.499503 2.477732 17 C 7.056035 4.643740 4.773391 3.903999 4.683948 18 C 6.702851 4.263111 4.240454 3.656937 4.326848 19 C 10.731149 8.839329 8.886182 8.882822 9.191928 20 C 7.543393 5.242833 5.252544 4.913263 5.438670 21 C 8.524897 6.305154 6.508569 6.130832 6.726967 22 C 9.479860 7.377957 7.568572 7.321297 7.830566 23 C 9.563711 7.550775 7.589129 7.509242 7.869081 24 C 8.702520 6.692999 6.547928 6.559340 6.806998 25 C 7.656940 5.492836 5.293731 5.201151 5.506788 26 C 3.283844 2.527462 1.516873 2.516005 3.004835 27 C 4.009344 3.634206 2.525313 3.555684 3.569902 28 C 4.590935 4.769948 3.793248 4.696683 4.574079 29 C 4.608494 5.105634 4.333819 5.071958 5.082033 30 C 3.983007 4.384620 3.832076 4.405813 4.702777 31 C 3.268678 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637698 7.567143 33 H 1.077275 2.825299 3.694070 4.707773 5.892524 34 H 4.689455 2.631045 1.919768 2.487339 3.018388 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922094 5.584487 5.823320 4.937122 5.689504 37 H 8.696060 6.479471 6.811918 6.305562 7.012100 38 H 10.303418 8.248512 8.534331 8.253695 8.807558 39 H 9.009735 7.140882 6.878948 7.027150 7.141822 40 H 7.118816 4.990495 4.561786 4.567497 4.733051 41 H 4.512757 3.891164 2.721137 3.781801 3.657693 42 H 5.431866 6.152618 5.413148 6.115407 6.038542 43 H 4.442788 5.043031 4.676267 5.094054 5.453804 44 H 2.643459 1.086488 2.182342 2.664884 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176913 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815892 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265300 6.738287 27 C 4.829363 7.190205 6.534543 10.544223 7.368995 28 C 6.072513 8.468568 7.878817 11.887787 8.745108 29 C 6.522275 8.910680 8.509506 12.907530 9.521501 30 C 5.827668 8.132338 7.910469 12.688693 9.048797 31 C 4.498514 6.779368 6.559883 11.431734 7.715897 32 H 7.053431 8.487877 7.718800 10.087116 8.021642 33 H 5.477092 7.190423 7.022126 11.446172 8.014741 34 H 2.480546 4.225107 3.214551 7.094110 3.811792 35 H 2.117327 4.258735 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720410 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581444 2.143879 41 H 4.850328 7.106882 6.274638 9.812459 6.928049 42 H 7.579574 9.970448 9.581586 13.930226 10.590079 43 H 6.472314 8.680224 8.600139 13.560192 9.809273 44 H 3.046101 4.663355 4.600726 9.539954 5.745632 45 H 2.628576 3.926639 3.452489 7.857434 4.313124 46 H 2.745294 4.784965 4.142595 8.473564 5.016035 47 H 2.699472 4.527533 4.395826 9.379225 5.559903 48 H 3.427650 5.714226 5.375809 10.151159 6.475840 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005372 7.893697 6.682502 27 C 8.709634 9.623432 9.377883 8.150417 7.057281 28 C 10.086554 11.005051 10.741857 9.496088 8.423462 29 C 10.820804 11.836193 11.701158 10.515109 9.365099 30 C 10.277847 11.387048 11.412438 10.324440 9.092514 31 C 8.921393 10.049841 10.130366 9.091876 7.832098 32 H 8.938072 9.501637 9.225502 8.337964 7.698488 33 H 8.978839 10.029901 10.219522 9.387475 8.259672 34 H 5.154780 6.032424 5.850374 4.711614 3.528611 35 H 6.801295 8.063396 8.378332 7.512413 6.140480 36 H 2.911345 4.235943 5.266799 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861850 3.384477 2.137042 1.079687 41 H 8.291193 9.093158 8.715180 7.431275 6.435703 42 H 11.895516 12.902289 12.741568 11.536106 10.405669 43 H 10.987073 12.146545 12.256961 11.219075 9.957277 44 H 6.704989 7.876265 8.210073 7.452370 6.204487 45 H 5.303672 6.351527 6.569751 5.802761 4.636807 46 H 6.366108 7.340950 7.213148 6.059847 4.840166 47 H 6.751261 7.895269 8.042094 7.079180 5.778739 48 H 7.782358 8.869575 8.853187 7.735877 6.466288 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153519 5.153269 5.736278 6.288642 6.283313 33 H 3.376219 4.281175 4.708260 4.423101 3.540901 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235172 8.258832 9.530384 9.937286 9.110478 37 H 8.322758 9.153654 10.512741 11.131977 10.466600 38 H 10.034769 10.649459 12.031921 12.830855 12.333493 39 H 8.112822 8.187445 9.485109 10.598498 10.547798 40 H 5.856745 6.111283 7.459382 8.456324 8.280018 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895258 4.193141 5.171525 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125043 5.452247 46 H 3.359964 3.613397 4.718595 5.486203 5.324566 47 H 3.996694 4.612987 5.524560 5.913841 5.448509 48 H 2.664249 3.040055 3.796815 4.215798 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739190 0.000000 33 H 2.919805 4.151888 0.000000 34 H 4.416841 5.368467 5.232420 0.000000 35 H 2.801574 7.009697 4.402312 3.495439 0.000000 36 H 7.760874 9.333900 8.027172 5.261090 5.198826 37 H 9.092222 9.379461 9.047686 5.700471 6.826213 38 H 10.981845 10.316891 10.832705 7.061352 8.935766 39 H 9.387676 8.350576 9.762198 4.972659 8.039955 40 H 7.076348 7.173855 7.733760 2.705630 5.586095 41 H 3.358089 5.071143 4.978604 3.152769 4.414234 42 H 3.376666 6.974654 5.196606 6.903841 5.945103 43 H 2.129151 6.963919 3.774037 6.532880 4.527393 44 H 2.968442 5.152021 2.547920 3.531937 2.452933 45 H 4.131426 4.675691 3.710346 2.390070 3.254257 46 H 4.352828 7.437203 6.381835 2.560847 3.053911 47 H 4.501096 8.582602 6.690332 3.847679 2.510263 48 H 3.199827 7.603758 5.766089 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846325 10.142945 7.364183 5.437898 42 H 10.992447 12.210098 13.901695 11.580882 9.477877 43 H 9.605447 11.090977 13.059172 11.496348 9.191075 44 H 5.524083 6.711337 8.681659 7.993117 5.787341 45 H 4.824042 5.490420 7.199765 6.328517 4.282909 46 H 5.802484 6.807020 8.362264 6.283828 3.965531 47 H 5.430548 6.941656 8.820986 7.491651 5.123256 48 H 6.718712 8.074665 9.859141 7.989100 5.622486 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374904 6.438153 6.187993 4.650570 4.327993 47 H 4.723720 6.817597 6.074911 4.769186 4.904307 48 H 3.318258 5.105216 4.706134 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190117556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791690484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2608 15. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3147 1762. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000108 0.000003813 0.000001196 2 9 0.000002161 0.000003297 0.000001529 3 9 -0.000001433 -0.000001090 -0.000000628 4 8 -0.000000692 -0.000000810 -0.000000421 5 7 0.000003618 -0.000000841 0.000000373 6 7 0.000003228 -0.000002517 -0.000000196 7 7 0.000005357 -0.000001942 0.000000365 8 7 -0.000001143 0.000000779 0.000000070 9 7 -0.000003123 -0.000005857 -0.000002508 10 6 0.000004337 -0.000003446 -0.000000034 11 6 0.000004389 -0.000000472 0.000000842 12 6 0.000002159 0.000000379 0.000000587 13 6 0.000000347 0.000000644 0.000000262 14 6 -0.000000732 0.000002287 0.000000603 15 6 -0.000002623 0.000002573 0.000000281 16 6 -0.000000538 0.000002135 0.000000611 17 6 -0.000000397 0.000002521 0.000000715 18 6 -0.000000939 0.000000957 0.000000024 19 6 -0.000002746 -0.000004729 -0.000002076 20 6 -0.000001396 -0.000000512 -0.000000478 21 6 -0.000001005 -0.000000529 -0.000000384 22 6 -0.000001366 -0.000001926 -0.000000899 23 6 -0.000002299 -0.000003284 -0.000001558 24 6 -0.000002711 -0.000003313 -0.000001535 25 6 -0.000002297 -0.000001905 -0.000001052 26 6 0.000000444 0.000000797 0.000000370 27 6 -0.000000537 -0.000000220 -0.000000292 28 6 -0.000000571 -0.000000037 0.000000047 29 6 0.000000499 0.000001240 0.000000448 30 6 0.000001360 0.000002438 0.000000898 31 6 0.000001249 0.000002179 0.000001056 32 1 0.000004652 -0.000004607 -0.000000548 33 1 0.000004815 0.000000772 0.000001210 34 1 -0.000000912 -0.000000817 -0.000000440 35 1 0.000000004 0.000003494 0.000001096 36 1 -0.000000237 0.000003037 0.000000915 37 1 -0.000000314 0.000000539 0.000000121 38 1 -0.000001098 -0.000001892 -0.000000822 39 1 -0.000003408 -0.000004375 -0.000002084 40 1 -0.000002613 -0.000001917 -0.000001133 41 1 -0.000001357 -0.000001229 -0.000000700 42 1 0.000000412 0.000001421 0.000000541 43 1 0.000002084 0.000003450 0.000001517 44 1 0.000002819 0.000001679 0.000001099 45 1 0.000002114 -0.000000016 0.000000420 46 1 -0.000003385 0.000001410 -0.000000237 47 1 -0.000003353 0.000003681 0.000000498 48 1 -0.000002715 0.000002762 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000039 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= -3.73D-11 DEPred=-9.06D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.90320401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 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-0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000049 0.000004 NO Predicted change in Energy=-2.142841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901575 8.100660 6.703103 2 9 0 -1.707131 11.025990 3.033211 3 9 0 2.316894 9.183281 -0.078978 4 8 0 1.179264 8.317521 4.484304 5 7 0 1.080588 11.284204 4.983508 6 7 0 2.361984 11.070269 5.345101 7 7 0 2.167767 13.017903 4.215790 8 7 0 -0.478476 7.325599 6.511440 9 7 0 3.572291 4.011968 12.032609 10 6 0 2.969827 12.136985 4.863566 11 6 0 0.986155 12.441972 4.309075 12 6 0 0.046454 10.312755 5.238651 13 6 0 0.063908 9.133624 4.236206 14 6 0 -1.255968 8.316074 4.393500 15 6 0 -1.256781 7.085940 3.485349 16 6 0 -1.425139 7.892686 5.822007 17 6 0 -2.169921 7.374435 8.070347 18 6 0 -0.876124 7.028278 7.795044 19 6 0 2.818161 4.523567 11.316146 20 6 0 0.069865 6.386681 8.713199 21 6 0 -0.204469 6.282032 10.080695 22 6 0 0.690285 5.670403 10.936742 23 6 0 1.888763 5.153211 10.434675 24 6 0 2.176283 5.255959 9.071147 25 6 0 1.271780 5.867303 8.223126 26 6 0 0.189270 9.631601 2.808899 27 6 0 1.219462 9.178805 1.991244 28 6 0 1.313084 9.636226 0.689987 29 6 0 0.414736 10.538080 0.151307 30 6 0 -0.614914 11.000282 0.959075 31 6 0 -0.705583 10.541016 2.257568 32 1 0 4.028946 12.287408 4.991109 33 1 0 0.050765 12.814650 3.926090 34 1 0 1.005182 7.864178 5.326166 35 1 0 -2.084650 8.969951 4.122709 36 1 0 -2.727096 7.230702 8.979664 37 1 0 -1.118506 6.693076 10.485066 38 1 0 0.472165 5.595915 11.992045 39 1 0 3.102233 4.855750 8.684556 40 1 0 1.487728 5.941839 7.167885 41 1 0 1.940018 8.476302 2.378053 42 1 0 0.523887 10.870684 -0.869987 43 1 0 -1.342557 11.711157 0.596749 44 1 0 -0.908156 10.830480 5.204911 45 1 0 0.196306 9.918714 6.241035 46 1 0 -0.403652 6.452330 3.719962 47 1 0 -2.170104 6.510811 3.625967 48 1 0 -1.192605 7.383755 2.440336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781974 0.000000 5 N 5.380481 3.411995 5.618816 3.010009 0.000000 6 N 6.194174 4.680223 5.743117 3.117278 1.348515 7 N 7.487605 4.514537 5.759479 4.810700 2.185649 8 N 2.551247 5.224994 7.395856 2.800231 4.520598 9 N 9.329093 12.572111 13.229098 9.013394 10.429949 10 C 7.358612 5.143777 5.794776 4.235359 2.076257 11 C 6.300222 3.299488 5.625384 4.132686 1.343207 12 C 3.965962 2.906497 5.891331 2.415214 1.441612 13 C 3.993329 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753524 3.991395 5.465749 2.906718 5.033209 16 C 1.731891 4.204105 7.105636 2.958521 4.299319 17 C 1.712331 6.238651 9.477073 4.996614 5.948166 18 C 2.538659 6.272745 8.765821 4.104603 5.463183 19 C 8.172585 11.461535 12.321244 7.984619 9.424844 20 C 3.975885 7.546070 9.495919 4.779379 6.238421 21 C 4.689341 8.627292 10.862480 6.113717 7.256336 22 C 6.060636 9.843562 11.676140 6.991444 8.191953 23 C 6.749772 10.109483 11.267726 6.776663 8.243630 24 C 6.283677 9.210365 9.958334 5.604136 7.365397 25 C 4.971443 7.900708 9.000717 4.471121 6.314626 26 C 5.202107 2.364524 3.614915 2.348164 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661371 28 C 7.501924 4.067412 1.343168 4.019171 4.604803 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376232 31 C 5.526346 1.356436 4.054412 3.668096 3.342676 32 H 8.275984 6.190890 6.186478 4.912998 3.114369 33 H 6.216897 2.662092 5.861975 4.670041 2.126249 34 H 4.149051 4.755139 5.716310 0.971883 3.437976 35 H 2.842792 2.357291 6.088782 3.348067 4.014408 36 H 2.443359 7.127751 10.550516 6.053848 6.848255 37 H 4.411788 8.640067 11.384292 6.627799 7.495439 38 H 6.754908 10.700269 12.727208 8.017064 9.046900 39 H 7.106427 9.650883 9.805294 5.772676 7.688291 40 H 4.913503 7.290490 7.981947 3.597307 5.786028 41 H 6.502936 4.497981 2.584348 2.245050 3.925727 42 H 8.761193 4.498501 2.586098 5.967964 5.894431 43 H 7.263180 2.557091 4.498704 5.743642 5.029669 44 H 3.697325 2.322254 6.405754 3.345379 2.051825 45 H 3.621559 3.890921 6.706736 2.572183 2.056184 46 H 4.225604 4.805106 5.412154 2.562962 5.210232 47 H 3.539977 4.577395 6.403269 3.901180 5.932554 48 H 4.648194 3.725871 4.679938 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683931 0.000000 9 N 9.798328 12.007590 7.607376 0.000000 10 C 1.318799 1.356072 6.144568 10.852375 0.000000 11 C 2.201777 1.317803 5.759586 11.722033 2.082169 12 C 2.438614 3.586648 3.289171 9.914097 3.466210 13 C 3.203341 4.417496 2.956319 9.966143 4.225887 14 C 4.645504 5.818998 2.463981 10.009665 5.716437 15 C 5.694648 6.888342 3.133756 10.287123 6.728799 16 C 4.966566 6.461947 1.301183 8.865995 6.184530 17 C 6.451691 8.094559 2.300774 7.744592 7.705993 18 C 5.729333 7.612618 1.376286 6.844230 7.034471 19 C 8.872474 11.090168 6.465632 1.159209 9.981129 20 C 6.207568 8.282572 2.455603 5.378172 7.503029 21 C 7.206924 9.241027 3.728766 4.819448 8.460205 22 C 7.951074 10.066773 4.867132 3.501042 9.159501 23 C 7.819161 10.030241 5.070982 2.586523 8.998835 24 C 6.908264 9.155454 4.228860 3.502372 8.104441 25 C 6.045034 8.245764 2.849543 4.821492 7.312928 26 C 3.636313 4.166634 4.412747 11.318213 4.269672 27 C 4.016386 4.537243 5.171996 11.535208 4.479380 28 C 4.982646 4.959588 6.514446 12.860458 5.139781 29 C 5.572298 5.073724 7.181167 13.918536 5.593780 30 C 5.301325 4.735009 6.659630 13.747450 5.421025 31 C 4.384396 4.269162 5.337219 12.509201 4.779851 32 H 2.094159 2.144465 6.873704 10.875393 1.077325 33 H 3.224622 2.146378 6.090469 12.474134 3.139906 34 H 3.481421 5.398650 1.973875 8.148984 4.725538 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338328 8.952423 3.340273 7.704739 8.571394 37 H 7.595583 9.492463 4.074239 5.620215 8.829036 38 H 8.815999 10.882606 5.825166 3.481568 9.991953 39 H 7.093671 9.352210 4.862516 3.484592 8.223981 40 H 5.512500 7.697272 2.492322 5.633413 6.773945 41 H 3.963596 4.904620 4.925253 10.761275 4.543003 42 H 6.484270 5.760037 8.249717 14.926880 6.360799 43 H 6.056501 5.208399 7.413725 14.635988 6.081423 44 H 3.281915 3.901856 3.765081 10.638796 4.106363 45 H 2.611309 4.194431 2.693082 8.934722 3.809273 46 H 5.622738 7.068578 2.925841 9.532240 6.708464 47 H 6.654615 7.842657 3.442592 10.482889 7.720386 48 H 5.887542 6.796173 4.133672 11.228752 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435261 1.547756 0.000000 14 C 4.696517 2.529291 1.560513 0.000000 15 C 5.864841 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891820 2.504387 1.499503 2.477732 17 C 7.056055 4.643764 4.773402 3.903997 4.683937 18 C 6.702846 4.263108 4.240456 3.656939 4.326857 19 C 10.731097 8.839288 8.886174 8.882830 9.191969 20 C 7.543371 5.242813 5.252542 4.913267 5.438692 21 C 8.524908 6.305164 6.508583 6.130837 6.726977 22 C 9.479855 7.377953 7.568581 7.321304 7.830585 23 C 9.563666 7.550739 7.589123 7.509249 7.869118 24 C 8.702443 6.692935 6.547905 6.559347 6.807048 25 C 7.656870 5.492774 5.293707 5.201156 5.506835 26 C 3.283860 2.527461 1.516873 2.516005 3.004835 27 C 4.009368 3.634205 2.525313 3.555685 3.569903 28 C 4.590958 4.769946 3.793247 4.696684 4.574080 29 C 4.608510 5.105632 4.333819 5.071959 5.082035 30 C 3.983013 4.384618 3.832076 4.405815 4.702779 31 C 3.268683 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122281 6.637691 7.567132 33 H 1.077275 2.825299 3.694090 4.707782 5.892542 34 H 4.689460 2.631036 1.919766 2.487343 3.018400 35 H 4.638912 2.755005 2.157771 1.089770 2.154319 36 H 7.922119 5.584515 5.823333 4.937119 5.689489 37 H 8.696107 6.479512 6.811947 6.305568 7.012097 38 H 10.303432 8.248524 8.534348 8.253702 8.807571 39 H 9.009627 7.140795 6.878912 7.027156 7.141884 40 H 7.118714 4.990403 4.561742 4.567502 4.733114 41 H 4.512786 3.891165 2.721138 3.781801 3.657694 42 H 5.431880 6.152616 5.413148 6.115408 6.038544 43 H 4.442787 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086488 2.182342 2.664882 4.135216 45 H 3.274624 1.087427 2.157135 2.844457 4.210685 46 H 6.176927 4.172755 2.770280 2.157229 1.088271 47 H 6.753316 4.687073 3.498907 2.164192 1.088442 48 H 5.815904 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753231 2.447126 2.417365 25 C 4.140160 3.760332 2.478832 3.709946 1.398043 26 C 3.835226 6.192206 5.724858 10.265298 6.738288 27 C 4.829365 7.190213 6.534550 10.544235 7.369004 28 C 6.072514 8.468573 7.878824 11.887801 8.745117 29 C 6.522277 8.910685 8.509510 12.907536 9.521505 30 C 5.827670 8.132343 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559882 11.431724 7.715892 32 H 7.053441 8.487931 7.718823 10.087088 8.021650 33 H 5.477091 7.190428 7.022110 11.446112 8.014709 34 H 2.480551 4.225122 3.214560 7.094113 3.811798 35 H 2.117326 4.258731 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571085 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875086 4.619354 2.667642 3.397032 40 H 3.755261 4.030529 2.676093 4.581443 2.143879 41 H 4.850330 7.106892 6.274649 9.812480 6.928063 42 H 7.579575 9.970453 9.581591 13.930235 10.590084 43 H 6.472315 8.680228 8.600138 13.560181 9.809268 44 H 3.046098 4.663370 4.600713 9.539905 5.745604 45 H 2.628585 3.926674 3.452488 7.857384 4.313101 46 H 2.745296 4.784958 4.142612 8.473619 5.016068 47 H 2.699471 4.527512 4.395834 9.379274 5.559928 48 H 3.427649 5.714215 5.375818 10.151203 6.475862 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015838 9.055602 9.005371 7.893682 6.682486 27 C 8.709656 9.623453 9.377894 8.150415 7.057276 28 C 10.086575 11.005072 10.741870 9.496089 8.423460 29 C 10.820819 11.836208 11.701164 10.515104 9.365092 30 C 10.277856 11.387054 11.412433 10.324425 9.092499 31 C 8.921400 10.049845 10.130357 9.091856 7.832078 32 H 8.938134 9.501683 9.225484 8.337887 7.698419 33 H 8.978831 10.029880 10.219469 9.387398 8.259602 34 H 5.154802 6.032443 5.850377 4.711599 3.528592 35 H 6.801294 8.063394 8.378331 7.512412 6.140478 36 H 2.911338 4.235938 5.266799 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291221 9.093187 8.715200 7.431281 6.435705 42 H 11.895532 12.902304 12.741576 11.536104 10.405665 43 H 10.987078 12.146547 12.256951 11.219057 9.957259 44 H 6.704986 7.876249 8.210028 7.452303 6.204424 45 H 5.303684 6.351521 6.569706 5.802682 4.636729 46 H 6.366129 7.340982 7.213199 6.059913 4.840229 47 H 6.751265 7.895286 8.042138 7.079246 5.778801 48 H 7.782370 8.869597 8.853225 7.735927 6.466334 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153491 5.153233 5.736229 6.288589 6.283266 33 H 3.376256 4.281221 4.708311 4.423148 3.540938 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937502 4.875664 4.947524 4.036205 36 H 7.235181 8.258840 9.530390 9.937291 9.110483 37 H 8.322785 9.153686 10.512770 11.132002 10.466620 38 H 10.034788 10.649488 12.031948 12.830876 12.333506 39 H 8.112795 8.187433 9.485101 10.598484 10.547773 40 H 5.856714 6.111262 7.459367 8.456306 8.279993 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171526 5.232060 4.259336 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613396 4.718594 5.486202 5.324566 47 H 3.996695 4.612989 5.524563 5.913844 5.448512 48 H 2.664250 3.040058 3.796818 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739154 0.000000 33 H 2.919835 4.151888 0.000000 34 H 4.416840 5.368462 5.232428 0.000000 35 H 2.801575 7.009687 4.402314 3.495441 0.000000 36 H 7.760880 9.333968 8.027178 5.261106 5.198821 37 H 9.092242 9.379573 9.047709 5.700507 6.826213 38 H 10.981856 10.316971 10.832698 7.061378 8.935764 39 H 9.387645 8.350442 9.762097 4.972629 8.039954 40 H 7.076316 7.173729 7.733668 2.705580 5.586094 41 H 3.358089 5.071116 4.978651 3.152774 4.414234 42 H 3.376667 6.974596 5.196653 6.903843 5.945104 43 H 2.129151 6.963872 3.774064 6.532880 4.527395 44 H 2.968443 5.152022 2.547909 3.531928 2.452931 45 H 4.131425 4.675699 3.710337 2.390059 3.254262 46 H 4.352828 7.437196 6.381857 2.560863 3.053911 47 H 4.501099 8.582593 6.690345 3.847690 2.510264 48 H 3.199828 7.603739 5.766113 3.659110 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301473 4.942899 4.290057 0.000000 40 H 4.765338 4.284916 4.942019 2.467085 0.000000 41 H 8.180142 8.846362 10.142981 7.364178 5.437881 42 H 10.992451 12.210123 13.901717 11.580872 9.477863 43 H 9.605451 11.090994 13.059180 11.496320 9.191048 44 H 5.524102 6.711364 8.681656 7.993031 5.787256 45 H 4.824083 5.490471 7.199778 6.328412 4.282797 46 H 5.802475 6.807026 8.362288 6.283907 3.965614 47 H 5.430521 6.941637 8.820991 7.491735 5.123344 48 H 6.718697 8.074664 9.859157 7.989162 5.622546 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711629 0.000000 45 H 4.477020 7.181935 6.118735 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650569 4.327998 47 H 4.723721 6.817600 6.074915 4.769184 4.904312 48 H 3.318262 5.105219 4.706135 4.427606 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190948209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792521179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000020 -0.000021 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000061 0.000004056 0.000001327 2 9 0.000002221 0.000003244 0.000001501 3 9 -0.000001536 -0.000001065 -0.000000560 4 8 -0.000000531 -0.000000846 -0.000000348 5 7 0.000002860 -0.000000989 0.000000891 6 7 0.000003256 -0.000002691 -0.000000484 7 7 0.000005103 -0.000002074 0.000000681 8 7 -0.000000994 0.000000789 -0.000000030 9 7 -0.000003065 -0.000005925 -0.000002521 10 6 0.000004465 -0.000002855 -0.000000133 11 6 0.000004861 -0.000000895 0.000000169 12 6 0.000002322 0.000000722 0.000000672 13 6 0.000000164 0.000000638 0.000000442 14 6 -0.000000556 0.000002460 0.000000573 15 6 -0.000002764 0.000002503 0.000000204 16 6 -0.000000987 0.000002062 0.000000560 17 6 -0.000000443 0.000002412 0.000000742 18 6 -0.000000987 0.000001045 0.000000167 19 6 -0.000002840 -0.000004640 -0.000002049 20 6 -0.000001497 -0.000000486 -0.000000442 21 6 -0.000000962 -0.000000506 -0.000000229 22 6 -0.000001640 -0.000001790 -0.000000870 23 6 -0.000002146 -0.000003384 -0.000001446 24 6 -0.000002799 -0.000003250 -0.000001812 25 6 -0.000002127 -0.000002043 -0.000001138 26 6 0.000000322 0.000000912 0.000000337 27 6 -0.000000596 -0.000000304 -0.000000047 28 6 -0.000000361 0.000000019 -0.000000525 29 6 0.000000397 0.000001282 0.000000601 30 6 0.000001281 0.000002398 0.000001207 31 6 0.000001282 0.000002189 0.000000682 32 1 0.000004656 -0.000004663 -0.000000491 33 1 0.000004972 0.000000874 0.000001283 34 1 -0.000000919 -0.000000818 -0.000000504 35 1 0.000000032 0.000003397 0.000001090 36 1 -0.000000222 0.000002939 0.000000912 37 1 -0.000000260 0.000000555 0.000000114 38 1 -0.000001097 -0.000001875 -0.000000798 39 1 -0.000003345 -0.000004426 -0.000002110 40 1 -0.000002611 -0.000001943 -0.000001148 41 1 -0.000001325 -0.000001253 -0.000000599 42 1 0.000000460 0.000001397 0.000000521 43 1 0.000002116 0.000003409 0.000001531 44 1 0.000002919 0.000001618 0.000001156 45 1 0.000002108 -0.000000085 0.000000383 46 1 -0.000003325 0.000001415 -0.000000235 47 1 -0.000003270 0.000003761 0.000000513 48 1 -0.000002655 0.000002708 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005925 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000072 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= 3.55D-11 DEPred=-2.14D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.38747635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40528 0.59472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.018514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100693 6.703116 2 9 0 -1.707142 11.025978 3.033195 3 9 0 2.316910 9.183280 -0.078965 4 8 0 1.179268 8.317540 4.484317 5 7 0 1.080571 11.284220 4.983510 6 7 0 2.361962 11.070300 5.345129 7 7 0 2.167753 13.017915 4.215785 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572284 4.011923 12.032586 10 6 0 2.969806 12.137013 4.863590 11 6 0 0.986144 12.441976 4.309054 12 6 0 0.046439 10.312768 5.238648 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256762 7.085934 3.485357 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169910 7.374463 8.070358 18 6 0 -0.876119 7.028287 7.795048 19 6 0 2.818155 4.523532 11.316129 20 6 0 0.069867 6.386680 8.713198 21 6 0 -0.204449 6.282058 10.080700 22 6 0 0.690303 5.670417 10.936741 23 6 0 1.888760 5.153188 10.434663 24 6 0 2.176262 5.255910 9.071130 25 6 0 1.271762 5.867264 8.223113 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178809 1.991252 28 6 0 1.313094 9.636223 0.689992 29 6 0 0.414741 10.538067 0.151303 30 6 0 -0.614916 11.000266 0.959064 31 6 0 -0.705586 10.541007 2.257559 32 1 0 4.028922 12.287446 4.991152 33 1 0 0.050758 12.814642 3.926047 34 1 0 1.005183 7.864192 5.326176 35 1 0 -2.084650 8.969942 4.122703 36 1 0 -2.727080 7.230739 8.979679 37 1 0 -1.118469 6.693132 10.485079 38 1 0 0.472197 5.595951 11.992049 39 1 0 3.102197 4.855672 8.684529 40 1 0 1.487695 5.941781 7.167868 41 1 0 1.940030 8.476314 2.378070 42 1 0 0.523894 10.870665 -0.869992 43 1 0 -1.342562 11.711132 0.596730 44 1 0 -0.908173 10.830489 5.204899 45 1 0 0.196286 9.918732 6.241035 46 1 0 -0.403630 6.452333 3.719980 47 1 0 -2.170081 6.510799 3.625974 48 1 0 -1.192582 7.383743 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380453 3.412002 5.618820 3.010004 0.000000 6 N 6.194141 4.680236 5.743141 3.117282 1.348515 7 N 7.487579 4.514547 5.759475 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520608 9 N 9.329093 12.572126 13.229080 9.013391 10.429977 10 C 7.358580 5.143791 5.794796 4.235356 2.076258 11 C 6.300201 3.299493 5.625367 4.132673 1.343207 12 C 3.965937 2.906499 5.891332 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789684 2.436925 3.823270 15 C 3.753541 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238648 9.477070 4.996607 5.948148 18 C 2.538659 6.272749 8.765815 4.104599 5.463181 19 C 8.172584 11.461549 12.321228 7.984616 9.424870 20 C 3.975885 7.546078 9.495910 4.779375 6.238429 21 C 4.689342 8.627294 10.862465 6.113703 7.256325 22 C 6.060637 9.843567 11.676123 6.991432 8.191951 23 C 6.749771 10.109495 11.267711 6.776660 8.243652 24 C 6.283675 9.210383 9.958326 5.604144 7.365440 25 C 4.971441 7.900724 9.000711 4.471130 6.314665 26 C 5.202101 2.364524 3.614915 2.348164 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356436 4.054412 3.668097 3.342683 32 H 8.275949 6.190906 6.186510 4.912999 3.114369 33 H 6.216883 2.662089 5.861942 4.670024 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437978 35 H 2.842793 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127748 10.550512 6.053840 6.848233 37 H 4.411790 8.640061 11.384274 6.627777 7.495407 38 H 6.754910 10.700270 12.727187 8.017047 9.046886 39 H 7.106425 9.650906 9.805290 5.772692 7.688352 40 H 4.913499 7.290512 7.981949 3.597333 5.786089 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029678 44 H 3.697302 2.322254 6.405754 3.345379 2.051825 45 H 3.621526 3.890921 6.706738 2.572183 2.056183 46 H 4.225620 4.805106 5.412152 2.562963 5.210230 47 H 3.540004 4.577395 6.403266 3.901180 5.932553 48 H 4.648210 3.725872 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798349 12.007621 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852399 0.000000 11 C 2.201777 1.317803 5.759596 11.722067 2.082169 12 C 2.438614 3.586647 3.289184 9.914123 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694654 6.888339 3.133743 10.287096 6.728803 16 C 4.966560 6.461945 1.301183 8.865993 6.184525 17 C 6.451662 8.094542 2.300774 7.744592 7.705967 18 C 5.729323 7.612616 1.376286 6.844229 7.034463 19 C 8.872492 11.090196 6.465631 1.159209 9.981149 20 C 6.207567 8.282580 2.455603 5.378172 7.503030 21 C 7.206896 9.241014 3.728764 4.819448 8.460179 22 C 7.951057 10.066769 4.867130 3.501042 9.159484 23 C 7.819174 10.030264 5.070980 2.586522 8.998851 24 C 6.908306 9.155499 4.228859 3.502371 8.104485 25 C 6.045073 8.245804 2.849542 4.821491 7.312968 26 C 3.636330 4.166633 4.412749 11.318213 4.269685 27 C 4.016406 4.537238 5.171994 11.535200 4.479394 28 C 4.982670 4.959587 6.514443 12.860448 5.139802 29 C 5.572322 5.073728 7.181166 13.918531 5.593803 30 C 5.301346 4.735017 6.659632 13.747453 5.421047 31 C 4.384414 4.269168 5.337222 12.509207 4.779868 32 H 2.094159 2.144465 6.873708 10.875412 1.077325 33 H 3.224622 2.146377 6.090482 12.474173 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010555 36 H 7.338292 8.952401 3.340273 7.704739 8.571361 37 H 7.595530 9.492427 4.074237 5.620216 8.828984 38 H 8.815966 10.882589 5.825164 3.481569 9.991920 39 H 7.093740 9.352277 4.862516 3.484591 8.224052 40 H 5.512570 7.697334 2.492323 5.633413 6.774013 41 H 3.963613 4.904610 4.925248 10.761261 4.543013 42 H 6.484295 5.760042 8.249715 14.926873 6.360824 43 H 6.056522 5.208412 7.413728 14.635994 6.081446 44 H 3.281913 3.901859 3.765097 10.638827 4.106363 45 H 2.611304 4.194431 2.693097 8.934753 3.809270 46 H 5.622742 7.068571 2.925824 9.532204 6.708465 47 H 6.654619 7.842655 3.442577 10.482856 7.720389 48 H 5.887552 6.796171 4.133661 11.228724 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056045 4.643751 4.773396 3.903998 4.683943 18 C 6.702850 4.263111 4.240455 3.656937 4.326851 19 C 10.731128 8.839312 8.886178 8.882825 9.191944 20 C 7.543385 5.242826 5.252543 4.913264 5.438678 21 C 8.524904 6.305160 6.508576 6.130834 6.726970 22 C 9.479861 7.377957 7.568577 7.321300 7.830573 23 C 9.563693 7.550760 7.589127 7.509245 7.869095 24 C 8.702487 6.692972 6.547917 6.559343 6.807018 25 C 7.656910 5.492810 5.293720 5.201153 5.506807 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009353 3.634206 2.525313 3.555684 3.569902 28 C 4.590943 4.769948 3.793247 4.696683 4.574079 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689457 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922106 5.584499 5.823325 4.937121 5.689497 37 H 8.696084 6.479491 6.811932 6.305565 7.012098 38 H 10.303427 8.248519 8.534339 8.253698 8.807563 39 H 9.009688 7.140844 6.878932 7.027152 7.141847 40 H 7.118771 4.990455 4.561766 4.567498 4.733077 41 H 4.512768 3.891164 2.721137 3.781801 3.657693 42 H 5.431870 6.152617 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265299 6.738287 27 C 4.829364 7.190208 6.534546 10.544227 7.368998 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715895 32 H 7.053435 8.487899 7.718809 10.087103 8.021645 33 H 5.477092 7.190427 7.022121 11.446148 8.014730 34 H 2.480548 4.225113 3.214555 7.094111 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851589 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667642 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850329 7.106886 6.274642 9.812466 6.928054 42 H 7.579574 9.970450 9.581588 13.930229 10.590080 43 H 6.472315 8.680226 8.600139 13.560187 9.809271 44 H 3.046100 4.663363 4.600721 9.539935 5.745621 45 H 2.628580 3.926654 3.452489 7.857414 4.313116 46 H 2.745295 4.784962 4.142602 8.473586 5.016048 47 H 2.699471 4.527523 4.395828 9.379244 5.559912 48 H 3.427649 5.714221 5.375812 10.151177 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893690 6.682495 27 C 8.709643 9.623441 9.377887 8.150414 7.057277 28 C 10.086563 11.005060 10.741862 9.496087 8.423460 29 C 10.820811 11.836200 11.701160 10.515106 9.365095 30 C 10.277851 11.387051 11.412436 10.324433 9.092507 31 C 8.921397 10.049843 10.130363 9.091867 7.832089 32 H 8.938099 9.501657 9.225494 8.337929 7.698457 33 H 8.978839 10.029896 10.219502 9.387443 8.259643 34 H 5.154790 6.032432 5.850375 4.711607 3.528602 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093170 8.715187 7.431276 6.435702 42 H 11.895523 12.902295 12.741571 11.536104 10.405667 43 H 10.987076 12.146547 12.256957 11.219067 9.957269 44 H 6.704990 7.876260 8.210055 7.452342 6.204461 45 H 5.303680 6.351526 6.569733 5.802728 4.636774 46 H 6.366116 7.340962 7.213168 6.059874 4.840192 47 H 6.751261 7.895274 8.042111 7.079206 5.778764 48 H 7.782363 8.869584 8.853202 7.735897 6.466307 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153255 5.736260 6.288622 6.283295 33 H 3.376233 4.281192 4.708279 4.423118 3.540914 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322770 9.153668 10.512754 11.131989 10.466610 38 H 10.034778 10.649471 12.031932 12.830865 12.333500 39 H 8.112809 8.187438 9.485103 10.598490 10.547786 40 H 5.856730 6.111272 7.459374 8.456315 8.280006 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796816 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760877 9.333928 8.027177 5.261096 5.198824 37 H 9.092232 9.379510 9.047700 5.700487 6.826214 38 H 10.981851 10.316926 10.832706 7.061364 8.935766 39 H 9.387662 8.350516 9.762154 4.972645 8.039954 40 H 7.076334 7.173799 7.733720 2.705607 5.586094 41 H 3.358089 5.071133 4.978622 3.152771 4.414234 42 H 3.376667 6.974632 5.196624 6.903841 5.945103 43 H 2.129151 6.963901 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390066 3.254259 46 H 4.352828 7.437199 6.381843 2.560853 3.053911 47 H 4.501098 8.582598 6.690337 3.847683 2.510264 48 H 3.199827 7.603751 5.766097 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846341 10.142960 7.364178 5.437889 42 H 10.992449 12.210109 13.901705 11.580875 9.477869 43 H 9.605449 11.090986 13.059177 11.496335 9.191062 44 H 5.524092 6.711352 8.681660 7.993080 5.787305 45 H 4.824060 5.490444 7.199773 6.328472 4.282861 46 H 5.802480 6.807022 8.362273 6.283860 3.965565 47 H 5.430536 6.941646 8.820986 7.491685 5.123292 48 H 6.718706 8.074664 9.859147 7.989125 5.622511 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318260 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190543398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792116335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000015 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000025 0.000003839 0.000001231 2 9 0.000002218 0.000003260 0.000001493 3 9 -0.000001447 -0.000001089 -0.000000625 4 8 -0.000000646 -0.000000820 -0.000000393 5 7 0.000003393 -0.000000854 0.000000488 6 7 0.000003228 -0.000002577 -0.000000238 7 7 0.000005253 -0.000002020 0.000000468 8 7 -0.000001081 0.000000800 -0.000000012 9 7 -0.000003111 -0.000005865 -0.000002507 10 6 0.000004375 -0.000003245 -0.000000126 11 6 0.000004577 -0.000000538 0.000000695 12 6 0.000002245 0.000000463 0.000000593 13 6 0.000000257 0.000000595 0.000000273 14 6 -0.000000702 0.000002346 0.000000601 15 6 -0.000002678 0.000002568 0.000000277 16 6 -0.000000681 0.000002144 0.000000568 17 6 -0.000000471 0.000002536 0.000000729 18 6 -0.000000955 0.000000957 0.000000080 19 6 -0.000002776 -0.000004708 -0.000002082 20 6 -0.000001416 -0.000000521 -0.000000416 21 6 -0.000001013 -0.000000514 -0.000000348 22 6 -0.000001429 -0.000001899 -0.000000904 23 6 -0.000002242 -0.000003322 -0.000001524 24 6 -0.000002722 -0.000003301 -0.000001574 25 6 -0.000002246 -0.000001936 -0.000001091 26 6 0.000000398 0.000000850 0.000000337 27 6 -0.000000569 -0.000000241 -0.000000201 28 6 -0.000000475 -0.000000049 -0.000000106 29 6 0.000000424 0.000001286 0.000000489 30 6 0.000001321 0.000002425 0.000001023 31 6 0.000001225 0.000002210 0.000000953 32 1 0.000004642 -0.000004627 -0.000000529 33 1 0.000004875 0.000000788 0.000001243 34 1 -0.000000911 -0.000000827 -0.000000448 35 1 0.000000031 0.000003455 0.000001101 36 1 -0.000000220 0.000003002 0.000000916 37 1 -0.000000295 0.000000542 0.000000111 38 1 -0.000001101 -0.000001892 -0.000000809 39 1 -0.000003393 -0.000004385 -0.000002092 40 1 -0.000002617 -0.000001918 -0.000001153 41 1 -0.000001338 -0.000001247 -0.000000667 42 1 0.000000430 0.000001416 0.000000524 43 1 0.000002110 0.000003427 0.000001525 44 1 0.000002825 0.000001676 0.000001111 45 1 0.000002110 -0.000000044 0.000000437 46 1 -0.000003357 0.000001397 -0.000000237 47 1 -0.000003325 0.000003708 0.000000500 48 1 -0.000002694 0.000002750 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005865 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 4.55D-13 DEPred=-3.02D-11 R=-1.51D-02 Trust test=-1.51D-02 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.06926302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.224342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100663 6.703104 2 9 0 -1.707130 11.025991 3.033211 3 9 0 2.316894 9.183278 -0.078977 4 8 0 1.179264 8.317521 4.484305 5 7 0 1.080588 11.284205 4.983507 6 7 0 2.361984 11.070271 5.345101 7 7 0 2.167767 13.017904 4.215789 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572292 4.011967 12.032607 10 6 0 2.969826 12.136986 4.863566 11 6 0 0.986155 12.441972 4.309073 12 6 0 0.046454 10.312756 5.238651 13 6 0 0.063908 9.133624 4.236207 14 6 0 -1.255968 8.316075 4.393501 15 6 0 -1.256780 7.085940 3.485350 16 6 0 -1.425140 7.892687 5.822008 17 6 0 -2.169921 7.374436 8.070348 18 6 0 -0.876125 7.028278 7.795044 19 6 0 2.818161 4.523566 11.316145 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204470 6.282029 10.080695 22 6 0 0.690284 5.670400 10.936741 23 6 0 1.888763 5.153211 10.434674 24 6 0 2.176283 5.255961 9.071147 25 6 0 1.271780 5.867304 8.223126 26 6 0 0.189270 9.631601 2.808899 27 6 0 1.219462 9.178804 1.991244 28 6 0 1.313084 9.636225 0.689987 29 6 0 0.414736 10.538079 0.151307 30 6 0 -0.614913 11.000282 0.959074 31 6 0 -0.705583 10.541016 2.257568 32 1 0 4.028946 12.287410 4.991109 33 1 0 0.050765 12.814650 3.926088 34 1 0 1.005181 7.864178 5.326167 35 1 0 -2.084650 8.969951 4.122708 36 1 0 -2.727096 7.230703 8.979665 37 1 0 -1.118508 6.693072 10.485066 38 1 0 0.472163 5.595911 11.992044 39 1 0 3.102235 4.855753 8.684555 40 1 0 1.487729 5.941842 7.167885 41 1 0 1.940017 8.476301 2.378054 42 1 0 0.523888 10.870683 -0.869987 43 1 0 -1.342556 11.711156 0.596748 44 1 0 -0.908156 10.830481 5.204911 45 1 0 0.196307 9.918714 6.241035 46 1 0 -0.403652 6.452331 3.719964 47 1 0 -2.170103 6.510811 3.625968 48 1 0 -1.192604 7.383754 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380480 3.411994 5.618816 3.010008 0.000000 6 N 6.194174 4.680223 5.743117 3.117279 1.348515 7 N 7.487604 4.514537 5.759480 4.810700 2.185649 8 N 2.551247 5.224994 7.395855 2.800231 4.520599 9 N 9.329093 12.572111 13.229095 9.013393 10.429949 10 C 7.358611 5.143776 5.794777 4.235359 2.076258 11 C 6.300221 3.299487 5.625383 4.132685 1.343207 12 C 3.965961 2.906498 5.891331 2.415214 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753525 3.991396 5.465748 2.906718 5.033208 16 C 1.731891 4.204105 7.105636 2.958522 4.299319 17 C 1.712331 6.238652 9.477073 4.996614 5.948166 18 C 2.538659 6.272745 8.765820 4.104603 5.463184 19 C 8.172585 11.461535 12.321242 7.984618 9.424845 20 C 3.975885 7.546070 9.495918 4.779379 6.238422 21 C 4.689341 8.627293 10.862480 6.113717 7.256339 22 C 6.060636 9.843563 11.676139 6.991444 8.191955 23 C 6.749772 10.109483 11.267724 6.776662 8.243631 24 C 6.283677 9.210365 9.958331 5.604134 7.365397 25 C 4.971443 7.900707 9.000714 4.471119 6.314625 26 C 5.202107 2.364524 3.614915 2.348164 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604803 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376231 31 C 5.526346 1.356436 4.054412 3.668096 3.342675 32 H 8.275983 6.190890 6.186480 4.912999 3.114369 33 H 6.216896 2.662091 5.861974 4.670041 2.126249 34 H 4.149051 4.755139 5.716310 0.971883 3.437977 35 H 2.842793 2.357291 6.088782 3.348067 4.014408 36 H 2.443359 7.127752 10.550516 6.053848 6.848255 37 H 4.411788 8.640070 11.384293 6.627799 7.495443 38 H 6.754908 10.700270 12.727207 8.017064 9.046903 39 H 7.106427 9.650881 9.805291 5.772673 7.688290 40 H 4.913503 7.290488 7.981944 3.597305 5.786027 41 H 6.502936 4.497981 2.584348 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894431 43 H 7.263180 2.557091 4.498704 5.743642 5.029669 44 H 3.697324 2.322255 6.405755 3.345379 2.051825 45 H 3.621559 3.890921 6.706736 2.572183 2.056184 46 H 4.225606 4.805106 5.412153 2.562962 5.210231 47 H 3.539978 4.577396 6.403268 3.901179 5.932553 48 H 4.648195 3.725872 4.679937 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842636 6.683932 0.000000 9 N 9.798328 12.007591 7.607376 0.000000 10 C 1.318799 1.356072 6.144569 10.852376 0.000000 11 C 2.201777 1.317803 5.759586 11.722033 2.082169 12 C 2.438614 3.586648 3.289171 9.914097 3.466210 13 C 3.203342 4.417496 2.956319 9.966142 4.225887 14 C 4.645504 5.818998 2.463981 10.009665 5.716438 15 C 5.694648 6.888342 3.133755 10.287121 6.728800 16 C 4.966567 6.461948 1.301183 8.865994 6.184530 17 C 6.451692 8.094559 2.300774 7.744592 7.705994 18 C 5.729335 7.612619 1.376286 6.844230 7.034473 19 C 8.872475 11.090169 6.465632 1.159209 9.981130 20 C 6.207569 8.282573 2.455603 5.378172 7.503031 21 C 7.206927 9.241030 3.728766 4.819448 8.460208 22 C 7.951077 10.066776 4.867132 3.501042 9.159504 23 C 7.819162 10.030243 5.070982 2.586522 8.998837 24 C 6.908264 9.155454 4.228859 3.502372 8.104441 25 C 6.045034 8.245764 2.849542 4.821491 7.312928 26 C 3.636313 4.166634 4.412747 11.318211 4.269673 27 C 4.016386 4.537243 5.171995 11.535206 4.479381 28 C 4.982646 4.959589 6.514445 12.860456 5.139782 29 C 5.572297 5.073723 7.181167 13.918534 5.593780 30 C 5.301325 4.735008 6.659630 13.747449 5.421025 31 C 4.384396 4.269161 5.337220 12.509200 4.779851 32 H 2.094159 2.144465 6.873706 10.875394 1.077325 33 H 3.224622 2.146377 6.090470 12.474135 3.139906 34 H 3.481422 5.398652 1.973875 8.148983 4.725539 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338328 8.952423 3.340273 7.704739 8.571395 37 H 7.595587 9.492467 4.074240 5.620215 8.829040 38 H 8.816002 10.882610 5.825166 3.481569 9.991957 39 H 7.093670 9.352208 4.862516 3.484592 8.223980 40 H 5.512499 7.697270 2.492322 5.633413 6.773943 41 H 3.963597 4.904620 4.925252 10.761273 4.543004 42 H 6.484269 5.760036 8.249716 14.926878 6.360799 43 H 6.056500 5.208398 7.413725 14.635987 6.081423 44 H 3.281915 3.901856 3.765081 10.638796 4.106363 45 H 2.611309 4.194431 2.693083 8.934722 3.809273 46 H 5.622737 7.068577 2.925840 9.532237 6.708463 47 H 6.654615 7.842657 3.442591 10.482886 7.720387 48 H 5.887542 6.796173 4.133672 11.228750 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435260 1.547756 0.000000 14 C 4.696517 2.529291 1.560513 0.000000 15 C 5.864840 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477732 17 C 7.056056 4.643764 4.773403 3.903998 4.683937 18 C 6.702848 4.263108 4.240456 3.656939 4.326857 19 C 10.731098 8.839288 8.886173 8.882829 9.191967 20 C 7.543373 5.242814 5.252542 4.913266 5.438691 21 C 8.524911 6.305165 6.508584 6.130837 6.726976 22 C 9.479858 7.377955 7.568582 7.321303 7.830584 23 C 9.563667 7.550739 7.589122 7.509249 7.869116 24 C 8.702443 6.692935 6.547904 6.559346 6.807046 25 C 7.656869 5.492773 5.293706 5.201155 5.506833 26 C 3.283859 2.527461 1.516873 2.516005 3.004835 27 C 4.009367 3.634205 2.525313 3.555684 3.569903 28 C 4.590956 4.769946 3.793247 4.696683 4.574080 29 C 4.608508 5.105632 4.333819 5.071959 5.082034 30 C 3.983011 4.384618 3.832076 4.405815 4.702779 31 C 3.268682 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825299 3.694090 4.707781 5.892541 34 H 4.689461 2.631036 1.919766 2.487343 3.018399 35 H 4.638912 2.755006 2.157771 1.089770 2.154319 36 H 7.922120 5.584515 5.823333 4.937120 5.689489 37 H 8.696111 6.479515 6.811948 6.305569 7.012096 38 H 10.303436 8.248526 8.534348 8.253702 8.807570 39 H 9.009625 7.140793 6.878910 7.027155 7.141882 40 H 7.118712 4.990401 4.561740 4.567500 4.733113 41 H 4.512785 3.891165 2.721138 3.781801 3.657693 42 H 5.431878 6.152616 5.413148 6.115408 6.038544 43 H 4.442785 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086489 2.182342 2.664882 4.135216 45 H 3.274624 1.087427 2.157135 2.844457 4.210685 46 H 6.176925 4.172755 2.770280 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829365 7.190213 6.534550 10.544233 7.369003 28 C 6.072514 8.468573 7.878823 11.887799 8.745117 29 C 6.522277 8.910685 8.509510 12.907534 9.521505 30 C 5.827670 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779375 6.559882 11.431723 7.715892 32 H 7.053442 8.487931 7.718824 10.087089 8.021652 33 H 5.477091 7.190429 7.022112 11.446113 8.014711 34 H 2.480551 4.225122 3.214560 7.094112 3.811798 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274648 9.812478 6.928062 42 H 7.579575 9.970453 9.581590 13.930233 10.590084 43 H 6.472315 8.680228 8.600138 13.560180 9.809268 44 H 3.046098 4.663370 4.600713 9.539905 5.745604 45 H 2.628585 3.926675 3.452489 7.857385 4.313102 46 H 2.745296 4.784958 4.142611 8.473617 5.016067 47 H 2.699470 4.527511 4.395833 9.379272 5.559926 48 H 3.427649 5.714215 5.375817 10.151201 6.475861 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005370 7.893681 6.682485 27 C 8.709656 9.623453 9.377893 8.150413 7.057274 28 C 10.086575 11.005072 10.741868 9.496087 8.423458 29 C 10.820820 11.836208 11.701163 10.515102 9.365091 30 C 10.277857 11.387055 11.412433 10.324424 9.092498 31 C 8.921401 10.049845 10.130357 9.091854 7.832077 32 H 8.938137 9.501686 9.225486 8.337886 7.698419 33 H 8.978834 10.029883 10.219471 9.387398 8.259602 34 H 5.154803 6.032442 5.850376 4.711597 3.528590 35 H 6.801295 8.063395 8.378331 7.512411 6.140478 36 H 2.911338 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093186 8.715198 7.431278 6.435702 42 H 11.895532 12.902304 12.741575 11.536102 10.405664 43 H 10.987079 12.146548 12.256951 11.219056 9.957258 44 H 6.704987 7.876250 8.210029 7.452303 6.204423 45 H 5.303687 6.351523 6.569706 5.802681 4.636729 46 H 6.366127 7.340980 7.213197 6.059911 4.840227 47 H 6.751263 7.895284 8.042136 7.079244 5.778799 48 H 7.782369 8.869595 8.853223 7.735925 6.466332 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153492 5.153234 5.736231 6.288589 6.283266 33 H 3.376255 4.281221 4.708310 4.423146 3.540936 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235181 8.258840 9.530390 9.937291 9.110484 37 H 8.322786 9.153686 10.512771 11.132003 10.466622 38 H 10.034788 10.649487 12.031948 12.830877 12.333507 39 H 8.112793 8.187430 9.485098 10.598481 10.547771 40 H 5.856711 6.111260 7.459365 8.456304 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996695 4.612988 5.524562 5.913844 5.448512 48 H 2.664250 3.040058 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739155 0.000000 33 H 2.919834 4.151888 0.000000 34 H 4.416840 5.368464 5.232428 0.000000 35 H 2.801575 7.009687 4.402314 3.495441 0.000000 36 H 7.760881 9.333968 8.027180 5.261105 5.198822 37 H 9.092244 9.379577 9.047713 5.700507 6.826214 38 H 10.981857 10.316975 10.832702 7.061378 8.935765 39 H 9.387643 8.350441 9.762096 4.972627 8.039953 40 H 7.076315 7.173728 7.733667 2.705578 5.586093 41 H 3.358089 5.071117 4.978650 3.152774 4.414234 42 H 3.376667 6.974597 5.196652 6.903842 5.945104 43 H 2.129151 6.963871 3.774062 6.532880 4.527395 44 H 2.968444 5.152022 2.547910 3.531928 2.452931 45 H 4.131425 4.675698 3.710338 2.390059 3.254262 46 H 4.352828 7.437196 6.381856 2.560861 3.053911 47 H 4.501099 8.582594 6.690345 3.847689 2.510264 48 H 3.199828 7.603740 5.766112 3.659109 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942019 2.467084 0.000000 41 H 8.180142 8.846362 10.142980 7.364174 5.437878 42 H 10.992451 12.210124 13.901717 11.580869 9.477861 43 H 9.605452 11.090996 13.059181 11.496318 9.191046 44 H 5.524102 6.711366 8.681658 7.993030 5.787255 45 H 4.824083 5.490474 7.199781 6.328411 4.282795 46 H 5.802474 6.807024 8.362286 6.283905 3.965612 47 H 5.430521 6.941635 8.820989 7.491733 5.123342 48 H 6.718697 8.074663 9.859155 7.989160 5.622544 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711630 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374901 6.438153 6.187993 4.650568 4.327997 47 H 4.723720 6.817601 6.074915 4.769184 4.904312 48 H 3.318261 5.105219 4.706136 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191110287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792683246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000011 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2604 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 0.000003955 0.000001272 2 9 0.000002262 0.000003218 0.000001464 3 9 -0.000001448 -0.000001093 -0.000000618 4 8 -0.000000586 -0.000000849 -0.000000353 5 7 0.000002934 -0.000000867 0.000000656 6 7 0.000003183 -0.000002697 -0.000000306 7 7 0.000005118 -0.000002095 0.000000539 8 7 -0.000000994 0.000000773 -0.000000126 9 7 -0.000003009 -0.000005966 -0.000002447 10 6 0.000004520 -0.000002885 -0.000000134 11 6 0.000004769 -0.000000854 0.000000440 12 6 0.000002333 0.000000638 0.000000636 13 6 0.000000182 0.000000697 0.000000331 14 6 -0.000000609 0.000002420 0.000000613 15 6 -0.000002742 0.000002522 0.000000221 16 6 -0.000000982 0.000002173 0.000000495 17 6 -0.000000466 0.000002506 0.000000716 18 6 -0.000001044 0.000000978 0.000000287 19 6 -0.000003114 -0.000004453 -0.000002350 20 6 -0.000001455 -0.000000495 -0.000000459 21 6 -0.000000936 -0.000000528 -0.000000174 22 6 -0.000001362 -0.000001902 -0.000000936 23 6 -0.000002137 -0.000003410 -0.000001361 24 6 -0.000002799 -0.000003314 -0.000001532 25 6 -0.000002106 -0.000002051 -0.000001119 26 6 0.000000250 0.000000962 0.000000311 27 6 -0.000000656 -0.000000259 0.000000000 28 6 -0.000000410 0.000000020 -0.000000407 29 6 0.000000354 0.000001320 0.000000555 30 6 0.000001270 0.000002370 0.000001252 31 6 0.000001369 0.000002119 0.000000775 32 1 0.000004663 -0.000004654 -0.000000489 33 1 0.000004983 0.000000824 0.000001265 34 1 -0.000000902 -0.000000817 -0.000000493 35 1 0.000000057 0.000003384 0.000001110 36 1 -0.000000210 0.000002960 0.000000922 37 1 -0.000000284 0.000000589 0.000000107 38 1 -0.000001098 -0.000001848 -0.000000862 39 1 -0.000003410 -0.000004416 -0.000002119 40 1 -0.000002631 -0.000001944 -0.000001179 41 1 -0.000001299 -0.000001264 -0.000000625 42 1 0.000000457 0.000001397 0.000000515 43 1 0.000002118 0.000003407 0.000001513 44 1 0.000002928 0.000001624 0.000001150 45 1 0.000002106 -0.000000052 0.000000381 46 1 -0.000003341 0.000001404 -0.000000241 47 1 -0.000003283 0.000003741 0.000000503 48 1 -0.000002666 0.000002714 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005966 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000075 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= -1.64D-11 DEPred=-7.22D-12 R= 2.27D+00 Trust test= 2.27D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.17615848D-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: 0.21828 0.78172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61203 0.00000 -0.00000 0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 -0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 0.00000 -0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 -0.00000 0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 -0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10839 -0.00000 -0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 -0.00000 0.00000 -0.00000 2.09036 A61 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 -0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 -0.00000 0.00000 2.13513 A68 2.04502 0.00000 -0.00000 0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 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-0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.486537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100687 6.703114 2 9 0 -1.707139 11.025981 3.033198 3 9 0 2.316907 9.183279 -0.078968 4 8 0 1.179267 8.317536 4.484315 5 7 0 1.080574 11.284217 4.983509 6 7 0 2.361967 11.070294 5.345122 7 7 0 2.167756 13.017913 4.215786 8 7 0 -0.478477 7.325598 6.511440 9 7 0 3.572287 4.011934 12.032590 10 6 0 2.969811 12.137007 4.863585 11 6 0 0.986146 12.441975 4.309058 12 6 0 0.046442 10.312766 5.238649 13 6 0 0.063907 9.133631 4.236209 14 6 0 -1.255965 8.316074 4.393502 15 6 0 -1.256766 7.085936 3.485356 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169912 7.374457 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818157 4.523540 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204454 6.282050 10.080699 22 6 0 0.690298 5.670412 10.936741 23 6 0 1.888761 5.153193 10.434665 24 6 0 2.176267 5.255922 9.071133 25 6 0 1.271766 5.867274 8.223116 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219468 9.178807 1.991250 28 6 0 1.313092 9.636223 0.689991 29 6 0 0.414741 10.538069 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705585 10.541009 2.257561 32 1 0 4.028927 12.287438 4.991142 33 1 0 0.050760 12.814644 3.926056 34 1 0 1.005182 7.864189 5.326174 35 1 0 -2.084650 8.969945 4.122704 36 1 0 -2.727084 7.230731 8.979677 37 1 0 -1.118478 6.693117 10.485076 38 1 0 0.472189 5.595940 11.992048 39 1 0 3.102206 4.855692 8.684535 40 1 0 1.487703 5.941796 7.167872 41 1 0 1.940027 8.476311 2.378067 42 1 0 0.523893 10.870669 -0.869991 43 1 0 -1.342560 11.711138 0.596734 44 1 0 -0.908169 10.830487 5.204902 45 1 0 0.196291 9.918728 6.241035 46 1 0 -0.403635 6.452333 3.719977 47 1 0 -2.170086 6.510802 3.625973 48 1 0 -1.192587 7.383745 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380459 3.412000 5.618819 3.010005 0.000000 6 N 6.194148 4.680232 5.743136 3.117281 1.348515 7 N 7.487585 4.514545 5.759477 4.810692 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520606 9 N 9.329093 12.572122 13.229082 9.013391 10.429970 10 C 7.358587 5.143787 5.794792 4.235357 2.076258 11 C 6.300205 3.299491 5.625370 4.132675 1.343207 12 C 3.965942 2.906499 5.891332 2.415213 1.441611 13 C 3.993321 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789684 2.436925 3.823270 15 C 3.753538 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238649 9.477070 4.996608 5.948152 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461546 12.321230 7.984616 9.424864 20 C 3.975885 7.546076 9.495912 4.779376 6.238428 21 C 4.689342 8.627294 10.862468 6.113706 7.256329 22 C 6.060636 9.843567 11.676126 6.991435 8.191952 23 C 6.749771 10.109492 11.267713 6.776659 8.243647 24 C 6.283676 9.210379 9.958326 5.604141 7.365429 25 C 4.971442 7.900720 9.000711 4.471127 6.314656 26 C 5.202102 2.364524 3.614915 2.348165 2.873061 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828648 2.344278 3.602020 4.779490 4.376237 31 C 5.526340 1.356436 4.054412 3.668097 3.342681 32 H 8.275957 6.190903 6.186504 4.912999 3.114369 33 H 6.216886 2.662089 5.861949 4.670028 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550513 6.053842 6.848238 37 H 4.411790 8.640064 11.384278 6.627783 7.495416 38 H 6.754909 10.700271 12.727191 8.017051 9.046891 39 H 7.106426 9.650900 9.805289 5.772686 7.688337 40 H 4.913500 7.290506 7.981947 3.597326 5.786074 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697306 2.322255 6.405754 3.345379 2.051825 45 H 3.621533 3.890921 6.706738 2.572183 2.056183 46 H 4.225617 4.805106 5.412152 2.562962 5.210230 47 H 3.539999 4.577395 6.403266 3.901180 5.932553 48 H 4.648207 3.725872 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798344 12.007614 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852393 0.000000 11 C 2.201777 1.317803 5.759594 11.722059 2.082169 12 C 2.438614 3.586647 3.289181 9.914116 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716440 15 C 5.694652 6.888340 3.133745 10.287101 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184527 17 C 6.451669 8.094546 2.300774 7.744592 7.705973 18 C 5.729326 7.612617 1.376286 6.844229 7.034465 19 C 8.872488 11.090189 6.465631 1.159209 9.981144 20 C 6.207568 8.282579 2.455603 5.378172 7.503031 21 C 7.206904 9.241019 3.728765 4.819448 8.460187 22 C 7.951062 10.066771 4.867130 3.501042 9.159490 23 C 7.819171 10.030259 5.070981 2.586522 8.998848 24 C 6.908296 9.155488 4.228859 3.502371 8.104474 25 C 6.045064 8.245795 2.849542 4.821491 7.312959 26 C 3.636326 4.166633 4.412748 11.318212 4.269682 27 C 4.016402 4.537239 5.171994 11.535200 4.479391 28 C 4.982664 4.959587 6.514443 12.860448 5.139798 29 C 5.572316 5.073726 7.181166 13.918531 5.593798 30 C 5.301341 4.735015 6.659631 13.747452 5.421042 31 C 4.384410 4.269167 5.337222 12.509205 4.779864 32 H 2.094159 2.144465 6.873708 10.875407 1.077325 33 H 3.224622 2.146377 6.090479 12.474164 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315076 10.915544 6.010554 36 H 7.338301 8.952406 3.340273 7.704739 8.571369 37 H 7.595544 9.492438 4.074238 5.620215 8.828998 38 H 8.815975 10.882595 5.825164 3.481569 9.991930 39 H 7.093723 9.352260 4.862516 3.484591 8.224034 40 H 5.512553 7.697318 2.492323 5.633413 6.773996 41 H 3.963610 4.904612 4.925249 10.761262 4.543011 42 H 6.484289 5.760040 8.249715 14.926873 6.360819 43 H 6.056517 5.208408 7.413727 14.635992 6.081441 44 H 3.281914 3.901858 3.765093 10.638819 4.106363 45 H 2.611305 4.194431 2.693094 8.934745 3.809271 46 H 5.622741 7.068573 2.925827 9.532211 6.708464 47 H 6.654618 7.842655 3.442580 10.482862 7.720389 48 H 5.887549 6.796172 4.133663 11.228729 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056048 4.643754 4.773397 3.903998 4.683942 18 C 6.702850 4.263110 4.240455 3.656938 4.326852 19 C 10.731121 8.839306 8.886176 8.882826 9.191949 20 C 7.543383 5.242823 5.252543 4.913265 5.438681 21 C 8.524907 6.305162 6.508578 6.130835 6.726971 22 C 9.479861 7.377957 7.568578 7.321301 7.830575 23 C 9.563687 7.550755 7.589125 7.509245 7.869099 24 C 8.702477 6.692963 6.547914 6.559343 6.807024 25 C 7.656900 5.492801 5.293716 5.201153 5.506812 26 C 3.283851 2.527462 1.516873 2.516005 3.004835 27 C 4.009356 3.634205 2.525313 3.555684 3.569902 28 C 4.590946 4.769947 3.793247 4.696683 4.574079 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689458 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584503 5.823327 4.937121 5.689495 37 H 8.696092 6.479498 6.811936 6.305566 7.012097 38 H 10.303430 8.248521 8.534341 8.253699 8.807564 39 H 9.009672 7.140832 6.878926 7.027152 7.141855 40 H 7.118757 4.990442 4.561759 4.567498 4.733085 41 H 4.512771 3.891164 2.721137 3.781801 3.657693 42 H 5.431872 6.152617 5.413148 6.115407 6.038543 43 H 4.442786 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431728 7.715895 32 H 7.053437 8.487907 7.718813 10.087099 8.021647 33 H 5.477092 7.190428 7.022119 11.446140 8.014726 34 H 2.480548 4.225115 3.214556 7.094110 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928055 42 H 7.579574 9.970451 9.581589 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560185 9.809271 44 H 3.046100 4.663364 4.600719 9.539928 5.745618 45 H 2.628581 3.926659 3.452489 7.857407 4.313113 46 H 2.745295 4.784961 4.142603 8.473592 5.016052 47 H 2.699471 4.527521 4.395829 9.379250 5.559915 48 H 3.427649 5.714220 5.375813 10.151181 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893687 6.682492 27 C 8.709646 9.623443 9.377887 8.150413 7.057276 28 C 10.086566 11.005062 10.741862 9.496086 8.423458 29 C 10.820813 11.836202 11.701160 10.515104 9.365093 30 C 10.277853 11.387052 11.412435 10.324430 9.092504 31 C 8.921398 10.049844 10.130361 9.091863 7.832086 32 H 8.938109 9.501664 9.225492 8.337919 7.698448 33 H 8.978839 10.029894 10.219495 9.387432 8.259633 34 H 5.154792 6.032434 5.850374 4.711604 3.528598 35 H 6.801295 8.063396 8.378331 7.512412 6.140478 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291208 9.093173 8.715189 7.431275 6.435701 42 H 11.895525 12.902297 12.741571 11.536103 10.405665 43 H 10.987077 12.146547 12.256955 11.219064 9.957266 44 H 6.704990 7.876258 8.210049 7.452333 6.204452 45 H 5.303682 6.351526 6.569727 5.802717 4.636763 46 H 6.366118 7.340965 7.213174 6.059882 4.840199 47 H 6.751261 7.895276 8.042116 7.079214 5.778771 48 H 7.782364 8.869586 8.853206 7.735903 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153251 5.736253 6.288614 6.283288 33 H 3.376237 4.281198 4.708286 4.423124 3.540919 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110481 37 H 8.322774 9.153672 10.512758 11.131993 10.466614 38 H 10.034780 10.649475 12.031936 12.830867 12.333501 39 H 8.112804 8.187435 9.485101 10.598487 10.547781 40 H 5.856725 6.111268 7.459371 8.456311 8.280001 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612987 5.524561 5.913843 5.448511 48 H 2.664250 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739172 0.000000 33 H 2.919820 4.151888 0.000000 34 H 4.416840 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333937 8.027178 5.261098 5.198824 37 H 9.092236 9.379527 9.047705 5.700492 6.826215 38 H 10.981853 10.316938 10.832706 7.061367 8.935766 39 H 9.387657 8.350498 9.762140 4.972640 8.039954 40 H 7.076328 7.173782 7.733707 2.705600 5.586093 41 H 3.358089 5.071130 4.978628 3.152771 4.414233 42 H 3.376667 6.974624 5.196630 6.903841 5.945103 43 H 2.129151 6.963894 3.774049 6.532880 4.527394 44 H 2.968443 5.152021 2.547915 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390064 3.254260 46 H 4.352828 7.437199 6.381845 2.560854 3.053911 47 H 4.501098 8.582598 6.690339 3.847683 2.510264 48 H 3.199827 7.603749 5.766101 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267789 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846346 10.142964 7.364176 5.437885 42 H 10.992450 12.210113 13.901708 11.580873 9.477866 43 H 9.605450 11.090989 13.059178 11.496330 9.191058 44 H 5.524094 6.711356 8.681660 7.993068 5.787292 45 H 4.824065 5.490452 7.199775 6.328457 4.282845 46 H 5.802479 6.807022 8.362275 6.283870 3.965575 47 H 5.430533 6.941643 8.820986 7.491695 5.123303 48 H 6.718704 8.074664 9.859148 7.989133 5.622518 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723719 6.817599 6.074914 4.769185 4.904309 48 H 3.318259 5.105218 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190898004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792470940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000010 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2275 2079. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2179 1088. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000087 0.000003850 0.000001226 2 9 0.000002191 0.000003270 0.000001515 3 9 -0.000001476 -0.000001078 -0.000000597 4 8 -0.000000649 -0.000000844 -0.000000398 5 7 0.000003378 -0.000000907 0.000000496 6 7 0.000003278 -0.000002553 -0.000000209 7 7 0.000005275 -0.000002014 0.000000441 8 7 -0.000001102 0.000000762 0.000000075 9 7 -0.000003091 -0.000005887 -0.000002490 10 6 0.000004348 -0.000003279 -0.000000111 11 6 0.000004561 -0.000000483 0.000000688 12 6 0.000002199 0.000000446 0.000000594 13 6 0.000000284 0.000000637 0.000000336 14 6 -0.000000683 0.000002325 0.000000569 15 6 -0.000002654 0.000002548 0.000000274 16 6 -0.000000635 0.000002146 0.000000612 17 6 -0.000000395 0.000002529 0.000000725 18 6 -0.000000946 0.000000966 0.000000016 19 6 -0.000002810 -0.000004679 -0.000002116 20 6 -0.000001423 -0.000000508 -0.000000460 21 6 -0.000001000 -0.000000517 -0.000000346 22 6 -0.000001406 -0.000001905 -0.000000894 23 6 -0.000002248 -0.000003322 -0.000001496 24 6 -0.000002740 -0.000003294 -0.000001589 25 6 -0.000002255 -0.000001938 -0.000001084 26 6 0.000000390 0.000000828 0.000000375 27 6 -0.000000530 -0.000000247 -0.000000254 28 6 -0.000000507 -0.000000005 -0.000000152 29 6 0.000000449 0.000001250 0.000000520 30 6 0.000001366 0.000002410 0.000000970 31 6 0.000001221 0.000002230 0.000000930 32 1 0.000004642 -0.000004628 -0.000000533 33 1 0.000004863 0.000000788 0.000001234 34 1 -0.000000915 -0.000000812 -0.000000461 35 1 0.000000011 0.000003472 0.000001096 36 1 -0.000000224 0.000003001 0.000000914 37 1 -0.000000303 0.000000547 0.000000112 38 1 -0.000001100 -0.000001890 -0.000000826 39 1 -0.000003396 -0.000004385 -0.000002091 40 1 -0.000002623 -0.000001920 -0.000001135 41 1 -0.000001336 -0.000001253 -0.000000657 42 1 0.000000424 0.000001410 0.000000549 43 1 0.000002101 0.000003431 0.000001527 44 1 0.000002846 0.000001669 0.000001112 45 1 0.000002111 -0.000000033 0.000000416 46 1 -0.000003371 0.000001408 -0.000000238 47 1 -0.000003338 0.000003704 0.000000502 48 1 -0.000002694 0.000002755 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 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= 1.00D-11 DEPred=-3.49D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.02923895D-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: 0.83232 0.16768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -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 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.486035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100684 6.703113 2 9 0 -1.707138 11.025983 3.033200 3 9 0 2.316904 9.183277 -0.078969 4 8 0 1.179266 8.317534 4.484314 5 7 0 1.080577 11.284215 4.983508 6 7 0 2.361969 11.070290 5.345119 7 7 0 2.167759 13.017911 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011939 12.032592 10 6 0 2.969814 12.137004 4.863581 11 6 0 0.986149 12.441974 4.309059 12 6 0 0.046444 10.312765 5.238649 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256768 7.085937 3.485356 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169914 7.374453 8.070355 18 6 0 -0.876122 7.028284 7.795047 19 6 0 2.818158 4.523544 11.316134 20 6 0 0.069866 6.386680 8.713198 21 6 0 -0.204458 6.282045 10.080698 22 6 0 0.690295 5.670408 10.936740 23 6 0 1.888761 5.153196 10.434666 24 6 0 2.176271 5.255930 9.071136 25 6 0 1.271769 5.867281 8.223118 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219467 9.178806 1.991250 28 6 0 1.313090 9.636222 0.689991 29 6 0 0.414740 10.538070 0.151304 30 6 0 -0.614915 11.000271 0.959067 31 6 0 -0.705585 10.541010 2.257562 32 1 0 4.028931 12.287433 4.991137 33 1 0 0.050762 12.814645 3.926059 34 1 0 1.005182 7.864188 5.326174 35 1 0 -2.084650 8.969946 4.122705 36 1 0 -2.727086 7.230726 8.979675 37 1 0 -1.118485 6.693105 10.485074 38 1 0 0.472183 5.595931 11.992046 39 1 0 3.102212 4.855705 8.684538 40 1 0 1.487709 5.941807 7.167874 41 1 0 1.940025 8.476309 2.378065 42 1 0 0.523892 10.870670 -0.869991 43 1 0 -1.342559 11.711140 0.596736 44 1 0 -0.908167 10.830487 5.204903 45 1 0 0.196293 9.918727 6.241035 46 1 0 -0.403637 6.452333 3.719975 47 1 0 -2.170089 6.510804 3.625973 48 1 0 -1.192590 7.383747 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842757 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380463 3.411999 5.618819 3.010005 0.000000 6 N 6.194152 4.680231 5.743134 3.117280 1.348515 7 N 7.487589 4.514544 5.759477 4.810693 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520605 9 N 9.329093 12.572120 13.229083 9.013391 10.429967 10 C 7.358591 5.143786 5.794790 4.235357 2.076258 11 C 6.300209 3.299490 5.625371 4.132676 1.343207 12 C 3.965946 2.906499 5.891332 2.415213 1.441611 13 C 3.993323 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753536 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238651 9.477071 4.996609 5.948155 18 C 2.538659 6.272748 8.765816 4.104600 5.463183 19 C 8.172584 11.461544 12.321231 7.984616 9.424861 20 C 3.975885 7.546076 9.495912 4.779376 6.238428 21 C 4.689342 8.627295 10.862470 6.113708 7.256333 22 C 6.060636 9.843567 11.676128 6.991436 8.191955 23 C 6.749772 10.109491 11.267714 6.776659 8.243645 24 C 6.283676 9.210376 9.958326 5.604139 7.365423 25 C 4.971442 7.900718 9.000710 4.471125 6.314650 26 C 5.202103 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828649 2.344278 3.602020 4.779490 4.376236 31 C 5.526342 1.356437 4.054412 3.668097 3.342680 32 H 8.275961 6.190901 6.186501 4.912999 3.114369 33 H 6.216889 2.662089 5.861952 4.670029 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053843 6.848242 37 H 4.411789 8.640067 11.384281 6.627786 7.495424 38 H 6.754909 10.700273 12.727194 8.017053 9.046896 39 H 7.106426 9.650896 9.805287 5.772683 7.688327 40 H 4.913501 7.290502 7.981944 3.597320 5.786064 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263177 2.557091 4.498704 5.743642 5.029675 44 H 3.697310 2.322255 6.405754 3.345379 2.051825 45 H 3.621538 3.890921 6.706738 2.572183 2.056183 46 H 4.225615 4.805106 5.412151 2.562962 5.210230 47 H 3.539995 4.577395 6.403266 3.901180 5.932553 48 H 4.648206 3.725872 4.679935 3.267336 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683937 0.000000 9 N 9.798341 12.007611 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852390 0.000000 11 C 2.201777 1.317803 5.759593 11.722055 2.082169 12 C 2.438614 3.586647 3.289180 9.914114 3.466210 13 C 3.203346 4.417493 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694651 6.888340 3.133746 10.287104 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184527 17 C 6.451673 8.094549 2.300774 7.744592 7.705977 18 C 5.729328 7.612618 1.376286 6.844229 7.034467 19 C 8.872486 11.090187 6.465631 1.159209 9.981142 20 C 6.207568 8.282579 2.455603 5.378171 7.503031 21 C 7.206910 9.241023 3.728765 4.819448 8.460192 22 C 7.951066 10.066774 4.867131 3.501042 9.159494 23 C 7.819170 10.030257 5.070981 2.586522 8.998846 24 C 6.908289 9.155482 4.228859 3.502371 8.104467 25 C 6.045058 8.245788 2.849542 4.821491 7.312952 26 C 3.636324 4.166633 4.412748 11.318212 4.269681 27 C 4.016400 4.537239 5.171994 11.535200 4.479390 28 C 4.982662 4.959587 6.514444 12.860449 5.139796 29 C 5.572314 5.073726 7.181166 13.918531 5.593796 30 C 5.301339 4.735014 6.659631 13.747451 5.421040 31 C 4.384408 4.269166 5.337222 12.509204 4.779863 32 H 2.094159 2.144465 6.873707 10.875405 1.077325 33 H 3.224622 2.146377 6.090478 12.474160 3.139906 34 H 3.481426 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010554 36 H 7.338306 8.952411 3.340273 7.704739 8.571374 37 H 7.595554 9.492447 4.074238 5.620215 8.829009 38 H 8.815982 10.882601 5.825165 3.481569 9.991937 39 H 7.093712 9.352249 4.862516 3.484591 8.224023 40 H 5.512541 7.697307 2.492322 5.633413 6.773984 41 H 3.963608 4.904613 4.925249 10.761263 4.543010 42 H 6.484286 5.760040 8.249715 14.926873 6.360816 43 H 6.056515 5.208407 7.413727 14.635991 6.081438 44 H 3.281914 3.901858 3.765092 10.638816 4.106363 45 H 2.611305 4.194431 2.693093 8.934742 3.809271 46 H 5.622740 7.068572 2.925828 9.532214 6.708464 47 H 6.654617 7.842655 3.442581 10.482865 7.720388 48 H 5.887548 6.796171 4.133664 11.228731 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696515 2.529291 1.560513 0.000000 15 C 5.864836 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056050 4.643757 4.773399 3.903998 4.683940 18 C 6.702851 4.263111 4.240455 3.656938 4.326853 19 C 10.731118 8.839304 8.886176 8.882826 9.191951 20 C 7.543382 5.242823 5.252543 4.913265 5.438682 21 C 8.524910 6.305164 6.508580 6.130836 6.726971 22 C 9.479863 7.377958 7.568579 7.321301 7.830575 23 C 9.563685 7.550753 7.589125 7.509246 7.869102 24 C 8.702470 6.692958 6.547912 6.559343 6.807027 25 C 7.656894 5.492796 5.293714 5.201153 5.506815 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009357 3.634206 2.525313 3.555684 3.569901 28 C 4.590947 4.769947 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825299 3.694081 4.707778 5.892533 34 H 4.689458 2.631040 1.919767 2.487341 3.018394 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922113 5.584506 5.823328 4.937120 5.689494 37 H 8.696099 6.479504 6.811939 6.305567 7.012096 38 H 10.303435 8.248524 8.534343 8.253700 8.807564 39 H 9.009663 7.140824 6.878922 7.027152 7.141859 40 H 7.118747 4.990433 4.561755 4.567498 4.733089 41 H 4.512773 3.891164 2.721137 3.781800 3.657692 42 H 5.431872 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176919 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265297 6.738287 27 C 4.829364 7.190210 6.534547 10.544228 7.368999 28 C 6.072513 8.468571 7.878821 11.887793 8.745113 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779373 6.559883 11.431727 7.715895 32 H 7.053437 8.487911 7.718815 10.087097 8.021648 33 H 5.477093 7.190430 7.022119 11.446137 8.014725 34 H 2.480549 4.225116 3.214556 7.094110 3.811795 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928056 42 H 7.579575 9.970452 9.581589 13.930229 10.590081 43 H 6.472315 8.680228 8.600139 13.560184 9.809271 44 H 3.046100 4.663367 4.600720 9.539925 5.745617 45 H 2.628582 3.926662 3.452490 7.857404 4.313112 46 H 2.745295 4.784960 4.142604 8.473595 5.016053 47 H 2.699471 4.527518 4.395829 9.379252 5.559916 48 H 3.427649 5.714219 5.375813 10.151184 6.475852 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055599 9.005370 7.893685 6.682490 27 C 8.709648 9.623445 9.377888 8.150412 7.057274 28 C 10.086568 11.005064 10.741863 9.496085 8.423457 29 C 10.820814 11.836203 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412434 10.324428 9.092502 31 C 8.921400 10.049845 10.130361 9.091861 7.832084 32 H 8.938115 9.501669 9.225491 8.337912 7.698442 33 H 8.978841 10.029895 10.219492 9.387426 8.259628 34 H 5.154794 6.032436 5.850375 4.711602 3.528596 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291210 9.093175 8.715189 7.431275 6.435700 42 H 11.895527 12.902299 12.741571 11.536102 10.405664 43 H 10.987079 12.146549 12.256955 11.219062 9.957264 44 H 6.704992 7.876259 8.210047 7.452328 6.204447 45 H 5.303685 6.351528 6.569724 5.802711 4.636757 46 H 6.366118 7.340967 7.213177 6.059886 4.840203 47 H 6.751260 7.895276 8.042118 7.079219 5.778776 48 H 7.782364 8.869587 8.853208 7.735906 6.466315 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153503 5.153249 5.736251 6.288611 6.283285 33 H 3.376239 4.281201 4.708289 4.423126 3.540921 34 H 3.182158 3.591081 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937290 9.110482 37 H 8.322778 9.153676 10.512761 11.131996 10.466617 38 H 10.034782 10.649477 12.031938 12.830870 12.333504 39 H 8.112801 8.187432 9.485098 10.598484 10.547778 40 H 5.856721 6.111265 7.459368 8.456308 8.279998 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913843 5.448511 48 H 2.664249 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739169 0.000000 33 H 2.919821 4.151888 0.000000 34 H 4.416840 5.368465 5.232425 0.000000 35 H 2.801575 7.009691 4.402313 3.495440 0.000000 36 H 7.760879 9.333943 8.027181 5.261099 5.198824 37 H 9.092239 9.379538 9.047711 5.700495 6.826215 38 H 10.981855 10.316947 10.832709 7.061369 8.935766 39 H 9.387653 8.350485 9.762131 4.972637 8.039953 40 H 7.076325 7.173769 7.733698 2.705594 5.586093 41 H 3.358089 5.071128 4.978630 3.152772 4.414233 42 H 3.376667 6.974621 5.196632 6.903841 5.945103 43 H 2.129151 6.963891 3.774051 6.532880 4.527395 44 H 2.968443 5.152021 2.547915 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390063 3.254260 46 H 4.352827 7.437198 6.381846 2.560855 3.053911 47 H 4.501098 8.582597 6.690339 3.847684 2.510264 48 H 3.199827 7.603747 5.766102 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267787 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846349 10.142967 7.364174 5.437882 42 H 10.992450 12.210116 13.901710 11.580870 9.477864 43 H 9.605451 11.090992 13.059180 11.496327 9.191055 44 H 5.524097 6.711361 8.681662 7.993061 5.787285 45 H 4.824069 5.490459 7.199779 6.328449 4.282835 46 H 5.802478 6.807021 8.362275 6.283875 3.965581 47 H 5.430530 6.941640 8.820985 7.491702 5.123310 48 H 6.718703 8.074663 9.859149 7.989137 5.622522 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723719 6.817599 6.074914 4.769186 4.904310 48 H 3.318259 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190827970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792400907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 0.000003904 0.000001252 2 9 0.000002117 0.000003297 0.000001557 3 9 -0.000001539 -0.000001041 -0.000000534 4 8 -0.000000640 -0.000000820 -0.000000398 5 7 0.000003498 -0.000001026 0.000000586 6 7 0.000003343 -0.000002444 -0.000000209 7 7 0.000005341 -0.000001991 0.000000426 8 7 -0.000001154 0.000000711 0.000000166 9 7 -0.000003072 -0.000005917 -0.000002475 10 6 0.000004245 -0.000003401 -0.000000048 11 6 0.000004545 -0.000000380 0.000000578 12 6 0.000002184 0.000000418 0.000000590 13 6 0.000000314 0.000000561 0.000000410 14 6 -0.000000695 0.000002310 0.000000519 15 6 -0.000002648 0.000002544 0.000000280 16 6 -0.000000519 0.000002079 0.000000676 17 6 -0.000000386 0.000002529 0.000000766 18 6 -0.000000887 0.000001017 -0.000000184 19 6 -0.000002963 -0.000004564 -0.000002253 20 6 -0.000001430 -0.000000509 -0.000000456 21 6 -0.000000996 -0.000000484 -0.000000319 22 6 -0.000001274 -0.000001935 -0.000000914 23 6 -0.000002180 -0.000003368 -0.000001469 24 6 -0.000002786 -0.000003337 -0.000001477 25 6 -0.000002233 -0.000001982 -0.000001082 26 6 0.000000474 0.000000744 0.000000435 27 6 -0.000000426 -0.000000259 -0.000000387 28 6 -0.000000509 -0.000000004 -0.000000152 29 6 0.000000508 0.000001195 0.000000549 30 6 0.000001407 0.000002425 0.000000824 31 6 0.000001123 0.000002313 0.000000914 32 1 0.000004627 -0.000004612 -0.000000528 33 1 0.000004804 0.000000795 0.000001200 34 1 -0.000000934 -0.000000809 -0.000000466 35 1 -0.000000017 0.000003504 0.000001079 36 1 -0.000000231 0.000003013 0.000000919 37 1 -0.000000296 0.000000581 0.000000118 38 1 -0.000001101 -0.000001856 -0.000000829 39 1 -0.000003436 -0.000004400 -0.000002099 40 1 -0.000002643 -0.000001940 -0.000001128 41 1 -0.000001358 -0.000001232 -0.000000643 42 1 0.000000411 0.000001410 0.000000568 43 1 0.000002084 0.000003429 0.000001540 44 1 0.000002791 0.000001691 0.000001099 45 1 0.000002111 -0.000000040 0.000000426 46 1 -0.000003365 0.000001411 -0.000000230 47 1 -0.000003341 0.000003710 0.000000505 48 1 -0.000002693 0.000002764 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000002043 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 0.000000063 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= 1.09D-11 DEPred=-1.49D-12 R=-7.34D+00 Trust test=-7.34D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-6.07344137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 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-0.01088 0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00173 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.672920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901541 8.100749 6.703139 2 9 0 -1.707161 11.025956 3.033166 3 9 0 2.316945 9.183283 -0.078940 4 8 0 1.179276 8.317573 4.484342 5 7 0 1.080538 11.284248 4.983513 6 7 0 2.361922 11.070353 5.345174 7 7 0 2.167721 13.017939 4.215779 8 7 0 -0.478476 7.325590 6.511439 9 7 0 3.572272 4.011846 12.032545 10 6 0 2.969766 12.137063 4.863630 11 6 0 0.986117 12.441985 4.309023 12 6 0 0.046411 10.312790 5.238644 13 6 0 0.063905 9.133646 4.236216 14 6 0 -1.255957 8.316071 4.393504 15 6 0 -1.256728 7.085923 3.485371 16 6 0 -1.425133 7.892701 5.822016 17 6 0 -2.169889 7.374511 8.070378 18 6 0 -0.876110 7.028303 7.795054 19 6 0 2.818146 4.523472 11.316097 20 6 0 0.069872 6.386677 8.713196 21 6 0 -0.204407 6.282113 10.080710 22 6 0 0.690340 5.670453 10.936742 23 6 0 1.888756 5.153148 10.434641 24 6 0 2.176220 5.255813 9.071096 25 6 0 1.271725 5.867186 8.223089 26 6 0 0.189274 9.631605 2.808902 27 6 0 1.219487 9.178817 1.991268 28 6 0 1.313116 9.636219 0.690004 29 6 0 0.414756 10.538046 0.151298 30 6 0 -0.614915 11.000238 0.959045 31 6 0 -0.705592 10.540991 2.257544 32 1 0 4.028876 12.287513 4.991221 33 1 0 0.050738 12.814632 3.925980 34 1 0 1.005183 7.864216 5.326194 35 1 0 -2.084649 8.969926 4.122691 36 1 0 -2.727052 7.230803 8.979707 37 1 0 -1.118393 6.693249 10.485103 38 1 0 0.472264 5.596031 11.992059 39 1 0 3.102123 4.855516 8.684480 40 1 0 1.487628 5.941660 7.167834 41 1 0 1.940052 8.476337 2.378100 42 1 0 0.523914 10.870635 -0.869999 43 1 0 -1.342569 11.711091 0.596698 44 1 0 -0.908205 10.830501 5.204879 45 1 0 0.196249 9.918762 6.241036 46 1 0 -0.403590 6.452336 3.720009 47 1 0 -2.170041 6.510777 3.625984 48 1 0 -1.192541 7.383721 2.440355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842735 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650069 4.215776 4.781974 0.000000 5 N 5.380403 3.412013 5.618824 3.009997 0.000000 6 N 6.194082 4.680255 5.743176 3.117287 1.348515 7 N 7.487532 4.514563 5.759468 4.810674 2.185650 8 N 2.551247 5.225012 7.395843 2.800232 4.520626 9 N 9.329092 12.572151 13.229046 9.013384 10.430025 10 C 7.358524 5.143812 5.794825 4.235353 2.076258 11 C 6.300159 3.299500 5.625341 4.132652 1.343207 12 C 3.965891 2.906502 5.891334 2.415211 1.441610 13 C 3.993301 2.857418 4.868185 1.404135 2.493408 14 C 2.844069 3.065547 5.789683 2.436927 3.823270 15 C 3.753573 3.991395 5.465745 2.906720 5.033207 16 C 1.731890 4.204106 7.105633 2.958519 4.299310 17 C 1.712331 6.238643 9.477063 4.996592 5.948114 18 C 2.538659 6.272755 8.765804 4.104589 5.463178 19 C 8.172583 11.461572 12.321198 7.984609 9.424914 20 C 3.975885 7.546091 9.495894 4.779367 6.238444 21 C 4.689345 8.627293 10.862435 6.113675 7.256298 22 C 6.060638 9.843573 11.676089 6.991407 8.191940 23 C 6.749770 10.109516 11.267685 6.776652 8.243689 24 C 6.283672 9.210418 9.958312 5.604159 7.365520 25 C 4.971438 7.900757 9.000704 4.471149 6.314742 26 C 5.202090 2.364524 3.614915 2.348165 2.873067 27 C 6.351916 3.614241 2.343116 2.637949 3.661376 28 C 7.501919 4.067413 1.343167 4.019171 4.604814 29 C 7.737238 3.611890 2.346639 4.928514 4.934611 30 C 6.828639 2.344278 3.602019 4.779491 4.376250 31 C 5.526327 1.356437 4.054412 3.668098 3.342693 32 H 8.275889 6.190931 6.186557 4.913000 3.114369 33 H 6.216852 2.662084 5.861891 4.670000 2.126250 34 H 4.149026 4.755143 5.716304 0.971883 3.437983 35 H 2.842797 2.357291 6.088781 3.348069 4.014413 36 H 2.443361 7.127742 10.550505 6.053823 6.848191 37 H 4.411794 8.640044 11.384235 6.627734 7.495336 38 H 6.754913 10.700268 12.727146 8.017012 9.046852 39 H 7.106422 9.650953 9.805284 5.772724 7.688469 40 H 4.913493 7.290557 7.981956 3.597385 5.786210 41 H 6.502927 4.497981 2.584350 2.245048 3.925724 42 H 8.761189 4.498502 2.586096 5.967964 5.894447 43 H 7.263167 2.557091 4.498704 5.743643 5.029691 44 H 3.697258 2.322255 6.405752 3.345378 2.051826 45 H 3.621466 3.890922 6.706741 2.572182 2.056182 46 H 4.225647 4.805107 5.412152 2.562963 5.210226 47 H 3.540055 4.577393 6.403264 3.901181 5.932552 48 H 4.648241 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842652 6.683954 0.000000 9 N 9.798387 12.007677 7.607370 0.000000 10 C 1.318799 1.356071 6.144585 10.852442 0.000000 11 C 2.201777 1.317803 5.759615 11.722125 2.082169 12 C 2.438614 3.586647 3.289206 9.914165 3.466210 13 C 3.203358 4.417487 2.956329 9.966154 4.225895 14 C 4.645513 5.818996 2.463976 10.009650 5.716444 15 C 5.694662 6.888335 3.133720 10.287049 6.728809 16 C 4.966551 6.461939 1.301183 8.865989 6.184517 17 C 6.451611 8.094508 2.300774 7.744591 7.705919 18 C 5.729305 7.612612 1.376285 6.844227 7.034447 19 C 8.872525 11.090245 6.465627 1.159209 9.981187 20 C 6.207566 8.282594 2.455601 5.378170 7.503032 21 C 7.206843 9.240982 3.728761 4.819448 8.460126 22 C 7.951021 10.066754 4.867126 3.501042 9.159449 23 C 7.819199 10.030304 5.070977 2.586522 8.998879 24 C 6.908390 9.155587 4.228858 3.502370 8.104572 25 C 6.045152 8.245884 2.849543 4.821489 7.313047 26 C 3.636354 4.166631 4.412751 11.318213 4.269703 27 C 4.016436 4.537230 5.171990 11.535183 4.479415 28 C 4.982704 4.959583 6.514439 12.860427 5.139831 29 C 5.572356 5.073732 7.181164 13.918521 5.593836 30 C 5.301378 4.735029 6.659635 13.747457 5.421079 31 C 4.384441 4.269178 5.337228 12.509216 4.779894 32 H 2.094158 2.144465 6.873716 10.875449 1.077325 33 H 3.224622 2.146377 6.090504 12.474239 3.139906 34 H 3.481439 5.398646 1.973871 8.148978 4.725545 35 H 5.067371 5.871774 3.315079 10.915544 6.010563 36 H 7.338230 8.952360 3.340273 7.704738 8.571301 37 H 7.595426 9.492348 4.074231 5.620217 8.828880 38 H 8.815899 10.882547 5.825159 3.481570 9.991853 39 H 7.093875 9.352408 4.862516 3.484589 8.224192 40 H 5.512709 7.697459 2.492325 5.633412 6.774150 41 H 3.963638 4.904594 4.925240 10.761233 4.543026 42 H 6.484330 5.760048 8.249713 14.926859 6.360860 43 H 6.056552 5.208429 7.413733 14.636005 6.081480 44 H 3.281911 3.901862 3.765125 10.638879 4.106363 45 H 2.611296 4.194432 2.693123 8.934806 3.809265 46 H 5.622748 7.068562 2.925792 9.532142 6.708467 47 H 6.654625 7.842652 3.442551 10.482799 7.720394 48 H 5.887566 6.796168 4.133642 11.228673 6.766928 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435241 1.547756 0.000000 14 C 4.696509 2.529291 1.560513 0.000000 15 C 5.864824 3.896769 2.549708 1.529042 0.000000 16 C 5.366494 2.891815 2.504383 1.499503 2.477732 17 C 7.056022 4.643725 4.773383 3.904000 4.683955 18 C 6.702854 4.263113 4.240451 3.656935 4.326841 19 C 10.731181 8.839352 8.886184 8.882816 9.191900 20 C 7.543407 5.242845 5.252544 4.913260 5.438655 21 C 8.524889 6.305146 6.508559 6.130828 6.726960 22 C 9.479862 7.377957 7.568564 7.321293 7.830553 23 C 9.563738 7.550796 7.589132 7.509237 7.869056 24 C 8.702571 6.693041 6.547941 6.559336 6.806965 25 C 7.656988 5.492877 5.293746 5.201147 5.506757 26 C 3.283833 2.527463 1.516874 2.516005 3.004834 27 C 4.009329 3.634207 2.525313 3.555684 3.569901 28 C 4.590921 4.769950 3.793248 4.696683 4.574078 29 C 4.608483 5.105635 4.333819 5.071958 5.082032 30 C 3.983001 4.384622 3.832078 4.405814 4.702777 31 C 3.268673 3.082944 2.547133 3.132969 3.707938 32 H 3.122121 4.452053 5.122295 6.637701 7.567148 33 H 1.077275 2.825300 3.694059 4.707768 5.892513 34 H 4.689453 2.631050 1.919768 2.487335 3.018379 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922078 5.584469 5.823311 4.937123 5.689514 37 H 8.696027 6.479443 6.811898 6.305558 7.012102 38 H 10.303406 8.248502 8.534317 8.253691 8.807550 39 H 9.009806 7.140938 6.878969 7.027146 7.141781 40 H 7.118886 4.990557 4.561814 4.567493 4.733008 41 H 4.512740 3.891163 2.721136 3.781800 3.657692 42 H 5.431855 6.152619 5.413149 6.115407 6.038542 43 H 4.442786 5.043033 4.676268 5.094055 5.453804 44 H 2.643463 1.086488 2.182343 2.664886 4.135219 45 H 3.274632 1.087427 2.157133 2.844450 4.210678 46 H 6.176902 4.172753 2.770279 2.157228 1.088271 47 H 6.753303 4.687071 3.498905 2.164191 1.088442 48 H 5.815884 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222946 1.367306 0.000000 19 C 7.716349 6.598758 5.685020 0.000000 20 C 3.586373 2.530921 1.466134 4.218962 0.000000 21 C 4.713878 3.016270 2.496439 3.708750 1.398663 22 C 5.964397 4.393263 3.764004 2.446842 2.417046 23 C 6.305817 5.195843 4.257712 1.427313 2.791649 24 C 5.520819 4.937508 3.753229 2.447125 2.417364 25 C 4.140158 3.760327 2.478831 3.709944 1.398044 26 C 3.835225 6.192193 5.724852 10.265298 6.738286 27 C 4.829362 7.190200 6.534537 10.544212 7.368988 28 C 6.072512 8.468564 7.878812 11.887773 8.745101 29 C 6.522275 8.910677 8.509503 12.907522 9.521497 30 C 5.827669 8.132337 7.910469 12.688694 9.048798 31 C 4.498515 6.779366 6.559884 11.431739 7.715900 32 H 7.053425 8.487843 7.718787 10.087133 8.021638 33 H 5.477093 7.190419 7.022136 11.446209 8.014762 34 H 2.480541 4.225096 3.214543 7.094106 3.811786 35 H 2.117329 4.258738 4.326282 9.775144 5.691034 36 H 3.479097 1.076086 2.206897 6.598301 2.933659 37 H 4.824641 2.720415 2.721640 4.571085 2.155368 38 H 6.851587 5.052083 4.635123 2.666546 3.396761 39 H 6.157454 5.875080 4.619353 2.667640 3.397032 40 H 3.755258 4.030519 2.676090 4.581443 2.143879 41 H 4.850325 7.106875 6.274629 9.812440 6.928037 42 H 7.579574 9.970447 9.581583 13.930216 10.590074 43 H 6.472315 8.680224 8.600141 13.560197 9.809277 44 H 3.046102 4.663346 4.600733 9.539984 5.745650 45 H 2.628570 3.926616 3.452490 7.857464 4.313139 46 H 2.745293 4.784970 4.142584 8.473527 5.016014 47 H 2.699473 4.527547 4.395820 9.379191 5.559886 48 H 3.427651 5.714233 5.375803 10.151130 6.475826 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782198 2.404483 1.382391 0.000000 26 C 8.015813 9.055582 9.005371 7.893705 6.682512 27 C 8.709618 9.623415 9.377873 8.150416 7.057282 28 C 10.086539 11.005035 10.741846 9.496084 8.423461 29 C 10.820792 11.836182 11.701151 10.515110 9.365102 30 C 10.277840 11.387043 11.412439 10.324449 9.092523 31 C 8.921387 10.049838 10.130371 9.091889 7.832111 32 H 8.938032 9.501606 9.225514 8.338017 7.698536 33 H 8.978842 10.029913 10.219555 9.387526 8.259719 34 H 5.154763 6.032410 5.850369 4.711622 3.528622 35 H 6.801297 8.063397 8.378333 7.512414 6.140481 36 H 2.911350 4.235947 5.266798 5.286872 4.292102 37 H 1.080711 2.126406 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137043 1.079687 41 H 8.291172 9.093136 8.715164 7.431268 6.435699 42 H 11.895504 12.902276 12.741560 11.536105 10.405671 43 H 10.987070 12.146544 12.256966 11.219087 9.957289 44 H 6.704990 7.876274 8.210100 7.452413 6.204529 45 H 5.303663 6.351528 6.569778 5.802812 4.636858 46 H 6.366095 7.340930 7.213115 6.059804 4.840125 47 H 6.751258 7.895258 8.042064 7.079136 5.778697 48 H 7.782350 8.869561 8.853161 7.735844 6.466259 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437592 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153533 5.153288 5.736303 6.288669 6.283337 33 H 3.376198 4.281148 4.708231 4.423073 3.540879 34 H 3.182158 3.591078 4.972834 5.854701 5.615278 35 H 2.708244 3.937501 4.875664 4.947523 4.036204 36 H 7.235166 8.258826 9.530381 9.937284 9.110477 37 H 8.322739 9.153632 10.512720 11.131960 10.466587 38 H 10.034755 10.649438 12.031899 12.830839 12.333484 39 H 8.112837 8.187450 9.485110 10.598504 10.547812 40 H 5.856765 6.111295 7.459390 8.456335 8.280035 41 H 2.141368 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400685 3.862818 3.371418 2.159306 1.079855 44 H 2.895257 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433403 5.669319 6.125044 5.452248 46 H 3.359963 3.613396 4.718593 5.486202 5.324566 47 H 3.996693 4.612986 5.524559 5.913841 5.448509 48 H 2.664248 3.040054 3.796813 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739209 0.000000 33 H 2.919787 4.151888 0.000000 34 H 4.416842 5.368472 5.232417 0.000000 35 H 2.801574 7.009702 4.402310 3.495437 0.000000 36 H 7.760871 9.333858 8.027167 5.261078 5.198830 37 H 9.092208 9.379388 9.047668 5.700446 6.826214 38 H 10.981838 10.316839 10.832706 7.061333 8.935767 39 H 9.387695 8.350665 9.762264 4.972677 8.039956 40 H 7.076370 7.173941 7.733822 2.705663 5.586095 41 H 3.358089 5.071159 4.978578 3.152766 4.414233 42 H 3.376667 6.974683 5.196579 6.903839 5.945103 43 H 2.129151 6.963944 3.774020 6.532880 4.527394 44 H 2.968442 5.152020 2.547927 3.531943 2.452935 45 H 4.131428 4.675687 3.710353 2.390078 3.254255 46 H 4.352828 7.437206 6.381822 2.560835 3.053911 47 H 4.501096 8.582606 6.690324 3.847669 2.510263 48 H 3.199827 7.603768 5.766074 3.659089 2.478338 36 37 38 39 40 36 H 0.000000 37 H 2.267811 0.000000 38 H 4.688536 2.450509 0.000000 39 H 6.301462 4.942900 4.290058 0.000000 40 H 4.765322 4.284916 4.942021 2.467087 0.000000 41 H 8.180124 8.846298 10.142918 7.364182 5.437907 42 H 10.992446 12.210081 13.901678 11.580885 9.477885 43 H 9.605447 11.090967 13.059167 11.496365 9.191092 44 H 5.524070 6.711319 8.681658 7.993172 5.787398 45 H 4.824016 5.490385 7.199754 6.328585 4.282984 46 H 5.802491 6.807017 8.362248 6.283775 3.965475 47 H 5.430566 6.941669 8.820983 7.491594 5.123197 48 H 6.718723 8.074666 9.859131 7.989059 5.622447 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652455 6.241532 4.711628 0.000000 45 H 4.477021 7.181939 6.118738 1.767685 0.000000 46 H 3.374902 6.438153 6.187993 4.650570 4.327990 47 H 4.723718 6.817597 6.074912 4.769187 4.904303 48 H 3.318256 5.105216 4.706135 4.427610 4.774971 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190905910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792478771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000017 0.000026 -0.000029 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000072 0.000003454 0.000001007 2 9 0.000002476 0.000003166 0.000001319 3 9 -0.000000989 -0.000001272 -0.000000964 4 8 -0.000000864 -0.000000826 -0.000000455 5 7 0.000003565 -0.000000311 -0.000000487 6 7 0.000002895 -0.000002610 0.000000385 7 7 0.000005307 -0.000002072 0.000000114 8 7 -0.000001294 0.000000837 -0.000000137 9 7 -0.000003162 -0.000005813 -0.000002473 10 6 0.000004639 -0.000003305 -0.000000378 11 6 0.000004340 -0.000000403 0.000001817 12 6 0.000002113 0.000000086 0.000000446 13 6 0.000000315 0.000000961 -0.000000232 14 6 -0.000000903 0.000002176 0.000000701 15 6 -0.000002538 0.000002655 0.000000374 16 6 -0.000000438 0.000002428 0.000000248 17 6 -0.000000354 0.000002692 0.000000693 18 6 -0.000001034 0.000000689 0.000000501 19 6 -0.000002418 -0.000004967 -0.000001904 20 6 -0.000001325 -0.000000525 -0.000000431 21 6 -0.000000987 -0.000000560 -0.000000607 22 6 -0.000001368 -0.000001927 -0.000000906 23 6 -0.000002603 -0.000003136 -0.000001555 24 6 -0.000002539 -0.000003369 -0.000001540 25 6 -0.000002591 -0.000001695 -0.000001009 26 6 -0.000000024 0.000001184 0.000000200 27 6 -0.000000859 -0.000000076 0.000000063 28 6 -0.000000771 0.000000000 0.000000395 29 6 0.000000200 0.000001484 0.000000317 30 6 0.000001312 0.000002280 0.000001317 31 6 0.000001636 0.000001874 0.000001254 32 1 0.000004661 -0.000004583 -0.000000558 33 1 0.000004993 0.000000537 0.000001280 34 1 -0.000000792 -0.000000915 -0.000000314 35 1 0.000000109 0.000003439 0.000001197 36 1 -0.000000200 0.000003115 0.000000908 37 1 -0.000000328 0.000000526 0.000000116 38 1 -0.000001067 -0.000001912 -0.000000860 39 1 -0.000003393 -0.000004384 -0.000002078 40 1 -0.000002594 -0.000001908 -0.000001188 41 1 -0.000001214 -0.000001341 -0.000000768 42 1 0.000000415 0.000001429 0.000000498 43 1 0.000002149 0.000003417 0.000001481 44 1 0.000002962 0.000001657 0.000001072 45 1 0.000002118 0.000000071 0.000000468 46 1 -0.000003449 0.000001372 -0.000000263 47 1 -0.000003413 0.000003593 0.000000465 48 1 -0.000002766 0.000002786 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005813 RMS 0.000002051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000730 RMS 0.000000135 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= 4.50D-11 DEPred=-3.67D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.65778208D-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: 0.32646 0.67354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 -0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 -0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 -0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 -0.00000 -0.00000 2.14950 A41 2.14806 0.00000 0.00000 0.00000 0.00000 2.14806 A42 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92934 A43 2.10614 -0.00000 -0.00000 0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 -0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 -0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 0.00000 2.09567 A59 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 -0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 -0.00000 0.00000 2.10803 A64 2.08163 -0.00000 0.00000 -0.00000 0.00000 2.08164 A65 2.09350 -0.00000 -0.00000 0.00000 -0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 0.00000 2.10302 A67 2.13513 -0.00000 -0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 -0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 0.00000 -0.00000 -0.00000 -0.00000 2.06906 A73 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0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.201728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100703 6.703120 2 9 0 -1.707145 11.025973 3.033189 3 9 0 2.316919 9.183282 -0.078959 4 8 0 1.179270 8.317546 4.484322 5 7 0 1.080563 11.284225 4.983510 6 7 0 2.361954 11.070310 5.345135 7 7 0 2.167743 13.017921 4.215785 8 7 0 -0.478476 7.325594 6.511439 9 7 0 3.572282 4.011909 12.032578 10 6 0 2.969797 12.137023 4.863596 11 6 0 0.986136 12.441979 4.309051 12 6 0 0.046433 10.312771 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255962 8.316072 4.393502 15 6 0 -1.256755 7.085932 3.485359 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169905 7.374472 8.070362 18 6 0 -0.876118 7.028290 7.795049 19 6 0 2.818153 4.523521 11.316123 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204438 6.282073 10.080703 22 6 0 0.690312 5.670429 10.936742 23 6 0 1.888759 5.153181 10.434659 24 6 0 2.176252 5.255887 9.071122 25 6 0 1.271753 5.867245 8.223108 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219474 9.178811 1.991255 28 6 0 1.313100 9.636223 0.689995 29 6 0 0.414746 10.538064 0.151303 30 6 0 -0.614914 11.000261 0.959060 31 6 0 -0.705587 10.541004 2.257557 32 1 0 4.028912 12.287460 4.991161 33 1 0 0.050750 12.814642 3.926039 34 1 0 1.005183 7.864195 5.326180 35 1 0 -2.084650 8.969938 4.122700 36 1 0 -2.727074 7.230751 8.979685 37 1 0 -1.118450 6.693162 10.485084 38 1 0 0.472214 5.595974 11.992052 39 1 0 3.102179 4.855634 8.684519 40 1 0 1.487679 5.941750 7.167860 41 1 0 1.940035 8.476319 2.378076 42 1 0 0.523900 10.870661 -0.869992 43 1 0 -1.342562 11.711125 0.596724 44 1 0 -0.908180 10.830489 5.204896 45 1 0 0.196279 9.918736 6.241035 46 1 0 -0.403622 6.452332 3.719985 47 1 0 -2.170073 6.510794 3.625975 48 1 0 -1.192573 7.383738 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215775 4.781975 0.000000 5 N 5.380443 3.412003 5.618820 3.010003 0.000000 6 N 6.194130 4.680238 5.743144 3.117283 1.348515 7 N 7.487569 4.514549 5.759474 4.810689 2.185650 8 N 2.551247 5.225003 7.395850 2.800231 4.520612 9 N 9.329092 12.572129 13.229073 9.013389 10.429985 10 C 7.358569 5.143793 5.794798 4.235356 2.076258 11 C 6.300191 3.299493 5.625364 4.132671 1.343207 12 C 3.965927 2.906500 5.891332 2.415213 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753548 3.991395 5.465748 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477068 4.996603 5.948140 18 C 2.538659 6.272749 8.765813 4.104596 5.463180 19 C 8.172584 11.461553 12.321222 7.984614 9.424878 20 C 3.975885 7.546080 9.495907 4.779373 6.238432 21 C 4.689343 8.627292 10.862458 6.113696 7.256317 22 C 6.060637 9.843566 11.676115 6.991426 8.191946 23 C 6.749771 10.109499 11.267706 6.776658 8.243658 24 C 6.283675 9.210391 9.958324 5.604147 7.365458 25 C 4.971441 7.900732 9.000711 4.471135 6.314683 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828646 2.344278 3.602019 4.779490 4.376240 31 C 5.526336 1.356437 4.054412 3.668097 3.342684 32 H 8.275938 6.190909 6.186514 4.912999 3.114369 33 H 6.216874 2.662088 5.861937 4.670022 2.126249 34 H 4.149039 4.755141 5.716307 0.971883 3.437980 35 H 2.842794 2.357291 6.088782 3.348068 4.014411 36 H 2.443360 7.127746 10.550511 6.053836 6.848223 37 H 4.411791 8.640055 11.384264 6.627766 7.495388 38 H 6.754910 10.700267 12.727177 8.017038 9.046875 39 H 7.106424 9.650917 9.805290 5.772700 7.688379 40 H 4.913498 7.290523 7.981952 3.597346 5.786118 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263173 2.557091 4.498704 5.743643 5.029679 44 H 3.697292 2.322255 6.405753 3.345379 2.051825 45 H 3.621514 3.890922 6.706738 2.572183 2.056183 46 H 4.225625 4.805107 5.412154 2.562963 5.210229 47 H 3.540015 4.577394 6.403267 3.901181 5.932553 48 H 4.648217 3.725872 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683943 0.000000 9 N 9.798357 12.007632 7.607373 0.000000 10 C 1.318799 1.356072 6.144576 10.852409 0.000000 11 C 2.201777 1.317803 5.759600 11.722077 2.082169 12 C 2.438614 3.586647 3.289188 9.914129 3.466210 13 C 3.203349 4.417492 2.956324 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009658 5.716441 15 C 5.694654 6.888339 3.133738 10.287087 6.728804 16 C 4.966559 6.461943 1.301183 8.865992 6.184524 17 C 6.451653 8.094534 2.300774 7.744592 7.705957 18 C 5.729320 7.612615 1.376285 6.844228 7.034460 19 C 8.872500 11.090205 6.465629 1.159209 9.981158 20 C 6.207568 8.282583 2.455602 5.378171 7.503031 21 C 7.206884 9.241004 3.728763 4.819448 8.460167 22 C 7.951048 10.066763 4.867129 3.501042 9.159476 23 C 7.819180 10.030272 5.070980 2.586522 8.998857 24 C 6.908327 9.155520 4.228859 3.502371 8.104507 25 C 6.045093 8.245824 2.849543 4.821490 7.312988 26 C 3.636332 4.166633 4.412749 11.318212 4.269686 27 C 4.016408 4.537237 5.171993 11.535196 4.479396 28 C 4.982672 4.959586 6.514442 12.860443 5.139804 29 C 5.572324 5.073727 7.181166 13.918528 5.593805 30 C 5.301349 4.735018 6.659632 13.747453 5.421049 31 C 4.384417 4.269169 5.337224 12.509208 4.779871 32 H 2.094159 2.144465 6.873711 10.875422 1.077325 33 H 3.224622 2.146377 6.090486 12.474184 3.139906 34 H 3.481430 5.398649 1.973873 8.148981 4.725542 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338281 8.952391 3.340273 7.704738 8.571349 37 H 7.595506 9.492405 4.074235 5.620215 8.828959 38 H 8.815950 10.882576 5.825163 3.481569 9.991903 39 H 7.093772 9.352309 4.862517 3.484591 8.224086 40 H 5.512604 7.697365 2.492324 5.633413 6.774047 41 H 3.963615 4.904608 4.925247 10.761254 4.543014 42 H 6.484297 5.760042 8.249715 14.926870 6.360827 43 H 6.056524 5.208413 7.413729 14.635996 6.081449 44 H 3.281913 3.901859 3.765101 10.638835 4.106363 45 H 2.611303 4.194431 2.693102 8.934762 3.809270 46 H 5.622743 7.068571 2.925817 9.532192 6.708465 47 H 6.654620 7.842655 3.442573 10.482846 7.720390 48 H 5.887553 6.796171 4.133657 11.228713 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643745 4.773393 3.903999 4.683946 18 C 6.702850 4.263110 4.240453 3.656937 4.326850 19 C 10.731137 8.839318 8.886178 8.882823 9.191936 20 C 7.543388 5.242828 5.252543 4.913263 5.438674 21 C 8.524897 6.305154 6.508571 6.130833 6.726969 22 C 9.479857 7.377954 7.568572 7.321298 7.830570 23 C 9.563701 7.550766 7.589127 7.509243 7.869088 24 C 8.702506 6.692987 6.547923 6.559342 6.807007 25 C 7.656928 5.492824 5.293726 5.201152 5.506797 26 C 3.283848 2.527462 1.516873 2.516005 3.004835 27 C 4.009350 3.634206 2.525313 3.555684 3.569902 28 C 4.590941 4.769948 3.793247 4.696684 4.574079 29 C 4.608497 5.105633 4.333819 5.071959 5.082034 30 C 3.983007 4.384620 3.832077 4.405814 4.702778 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892528 34 H 4.689458 2.631043 1.919767 2.487339 3.018390 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922098 5.584492 5.823322 4.937121 5.689501 37 H 8.696066 6.479477 6.811922 6.305563 7.012100 38 H 10.303417 8.248511 8.534332 8.253696 8.807561 39 H 9.009716 7.140865 6.878940 7.027151 7.141834 40 H 7.118799 4.990479 4.561778 4.567498 4.733062 41 H 4.512765 3.891164 2.721137 3.781801 3.657693 42 H 5.431868 6.152617 5.413148 6.115407 6.038543 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157228 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598758 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427313 2.791650 24 C 5.520821 4.937510 3.753230 2.447125 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265298 6.738287 27 C 4.829364 7.190207 6.534544 10.544223 7.368996 28 C 6.072513 8.468569 7.878818 11.887787 8.745109 29 C 6.522276 8.910681 8.509506 12.907529 9.521501 30 C 5.827669 8.132340 7.910469 12.688690 9.048796 31 C 4.498515 6.779370 6.559883 11.431730 7.715896 32 H 7.053434 8.487889 7.718806 10.087111 8.021646 33 H 5.477092 7.190422 7.022122 11.446158 8.014734 34 H 2.480546 4.225110 3.214552 7.094109 3.811792 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274639 9.812460 6.928051 42 H 7.579574 9.970450 9.581587 13.930226 10.590079 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046100 4.663358 4.600722 9.539942 5.745625 45 H 2.628578 3.926646 3.452488 7.857422 4.313119 46 H 2.745294 4.784964 4.142598 8.473574 5.016042 47 H 2.699472 4.527529 4.395828 9.379234 5.559908 48 H 3.427650 5.714224 5.375810 10.151167 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893693 6.682499 27 C 8.709637 9.623434 9.377884 8.150416 7.057279 28 C 10.086557 11.005054 10.741858 9.496087 8.423461 29 C 10.820806 11.836195 11.701158 10.515107 9.365097 30 C 10.277848 11.387048 11.412436 10.324437 9.092511 31 C 8.921393 10.049841 10.130364 9.091872 7.832094 32 H 8.938085 9.501646 9.225500 8.337952 7.698478 33 H 8.978834 10.029894 10.219510 9.387460 8.259659 34 H 5.154783 6.032426 5.850373 4.711610 3.528607 35 H 6.801295 8.063396 8.378332 7.512413 6.140480 36 H 2.911344 4.235942 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291197 9.093162 8.715182 7.431275 6.435703 42 H 11.895518 12.902290 12.741568 11.536105 10.405668 43 H 10.987073 12.146545 12.256958 11.219072 9.957274 44 H 6.704986 7.876260 8.210062 7.452357 6.204475 45 H 5.303673 6.351523 6.569740 5.802745 4.636792 46 H 6.366113 7.340957 7.213158 6.059860 4.840178 47 H 6.751263 7.895273 8.042103 7.079193 5.778750 48 H 7.782361 8.869580 8.853194 7.735886 6.466297 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736263 6.288625 6.283298 33 H 3.376229 4.281188 4.708275 4.423114 3.540911 34 H 3.182158 3.591080 4.972836 5.854702 5.615279 35 H 2.708244 3.937502 4.875664 4.947524 4.036205 36 H 7.235174 8.258833 9.530386 9.937287 9.110480 37 H 8.322762 9.153659 10.512745 11.131981 10.466603 38 H 10.034771 10.649463 12.031924 12.830858 12.333494 39 H 8.112816 8.187442 9.485106 10.598494 10.547792 40 H 5.856739 6.111279 7.459379 8.456321 8.280014 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996694 4.612987 5.524561 5.913843 5.448510 48 H 2.664249 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919813 4.151888 0.000000 34 H 4.416841 5.368467 5.232423 0.000000 35 H 2.801575 7.009694 4.402312 3.495439 0.000000 36 H 7.760876 9.333915 8.027171 5.261092 5.198825 37 H 9.092225 9.379482 9.047686 5.700476 6.826213 38 H 10.981846 10.316906 10.832699 7.061356 8.935765 39 H 9.387670 8.350554 9.762179 4.972653 8.039955 40 H 7.076343 7.173835 7.733745 2.705621 5.586095 41 H 3.358089 5.071136 4.978618 3.152770 4.414234 42 H 3.376667 6.974635 5.196619 6.903841 5.945104 43 H 2.129151 6.963904 3.774044 6.532880 4.527395 44 H 2.968443 5.152021 2.547917 3.531935 2.452933 45 H 4.131426 4.675693 3.710344 2.390068 3.254259 46 H 4.352828 7.437201 6.381841 2.560849 3.053911 47 H 4.501097 8.582599 6.690336 3.847680 2.510263 48 H 3.199827 7.603752 5.766095 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846330 10.142950 7.364181 5.437895 42 H 10.992448 12.210102 13.901698 11.580879 9.477875 43 H 9.605449 11.090980 13.059172 11.496342 9.191070 44 H 5.524086 6.711340 8.681655 7.993100 5.787326 45 H 4.824050 5.490427 7.199765 6.328496 4.282889 46 H 5.802483 6.807022 8.362269 6.283843 3.965546 47 H 5.430543 6.941654 8.820988 7.491666 5.123272 48 H 6.718710 8.074665 9.859144 7.989112 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650569 4.327994 47 H 4.723720 6.817599 6.074913 4.769185 4.904308 48 H 3.318259 5.105218 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191164963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792737879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000018 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2730 373. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000001 0.000003798 0.000001183 2 9 0.000002229 0.000003259 0.000001485 3 9 -0.000001383 -0.000001114 -0.000000663 4 8 -0.000000705 -0.000000842 -0.000000402 5 7 0.000003322 -0.000000801 0.000000319 6 7 0.000003206 -0.000002551 -0.000000082 7 7 0.000005291 -0.000002017 0.000000347 8 7 -0.000001158 0.000000770 -0.000000028 9 7 -0.000003142 -0.000005864 -0.000002533 10 6 0.000004449 -0.000003254 -0.000000126 11 6 0.000004508 -0.000000541 0.000000868 12 6 0.000002139 0.000000368 0.000000570 13 6 0.000000306 0.000000785 0.000000246 14 6 -0.000000709 0.000002289 0.000000615 15 6 -0.000002626 0.000002554 0.000000273 16 6 -0.000000649 0.000002216 0.000000502 17 6 -0.000000370 0.000002547 0.000000718 18 6 -0.000001014 0.000000922 0.000000201 19 6 -0.000002598 -0.000004815 -0.000001935 20 6 -0.000001402 -0.000000499 -0.000000504 21 6 -0.000000973 -0.000000535 -0.000000343 22 6 -0.000001445 -0.000001875 -0.000000876 23 6 -0.000002408 -0.000003235 -0.000001550 24 6 -0.000002713 -0.000003309 -0.000001666 25 6 -0.000002292 -0.000001917 -0.000001066 26 6 0.000000288 0.000000902 0.000000359 27 6 -0.000000617 -0.000000199 -0.000000170 28 6 -0.000000577 0.000000025 -0.000000086 29 6 0.000000431 0.000001273 0.000000478 30 6 0.000001351 0.000002380 0.000001045 31 6 0.000001379 0.000002094 0.000000993 32 1 0.000004647 -0.000004614 -0.000000530 33 1 0.000004911 0.000000734 0.000001238 34 1 -0.000000874 -0.000000828 -0.000000447 35 1 0.000000031 0.000003452 0.000001123 36 1 -0.000000224 0.000003029 0.000000917 37 1 -0.000000308 0.000000565 0.000000120 38 1 -0.000001080 -0.000001878 -0.000000836 39 1 -0.000003390 -0.000004413 -0.000002091 40 1 -0.000002619 -0.000001934 -0.000001152 41 1 -0.000001307 -0.000001265 -0.000000678 42 1 0.000000417 0.000001411 0.000000547 43 1 0.000002094 0.000003434 0.000001510 44 1 0.000002924 0.000001648 0.000001113 45 1 0.000002117 0.000000003 0.000000395 46 1 -0.000003398 0.000001412 -0.000000247 47 1 -0.000003349 0.000003681 0.000000494 48 1 -0.000002711 0.000002752 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000024 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= -6.78D-11 DEPred=-8.20D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.31000893D-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: 0.89507 0.10493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 0.00000 2.49029 R13 2.45888 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-0.00000 -0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 -0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.248539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100707 6.703122 2 9 0 -1.707148 11.025971 3.033187 3 9 0 2.316921 9.183282 -0.078958 4 8 0 1.179270 8.317550 4.484324 5 7 0 1.080561 11.284228 4.983511 6 7 0 2.361950 11.070315 5.345143 7 7 0 2.167744 13.017921 4.215784 8 7 0 -0.478476 7.325595 6.511439 9 7 0 3.572280 4.011901 12.032575 10 6 0 2.969795 12.137026 4.863602 11 6 0 0.986136 12.441979 4.309047 12 6 0 0.046431 10.312775 5.238647 13 6 0 0.063906 9.133636 4.236211 14 6 0 -1.255962 8.316073 4.393502 15 6 0 -1.256752 7.085931 3.485361 16 6 0 -1.425135 7.892694 5.822011 17 6 0 -2.169904 7.374476 8.070364 18 6 0 -0.876117 7.028291 7.795049 19 6 0 2.818152 4.523515 11.316120 20 6 0 0.069869 6.386679 8.713198 21 6 0 -0.204436 6.282075 10.080703 22 6 0 0.690314 5.670429 10.936742 23 6 0 1.888759 5.153177 10.434657 24 6 0 2.176250 5.255881 9.071120 25 6 0 1.271751 5.867241 8.223106 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219475 9.178812 1.991256 28 6 0 1.313100 9.636223 0.689996 29 6 0 0.414745 10.538061 0.151301 30 6 0 -0.614916 11.000258 0.959058 31 6 0 -0.705588 10.541002 2.257555 32 1 0 4.028909 12.287464 4.991172 33 1 0 0.050753 12.814639 3.926028 34 1 0 1.005184 7.864199 5.326181 35 1 0 -2.084650 8.969937 4.122699 36 1 0 -2.727072 7.230756 8.979687 37 1 0 -1.118446 6.693168 10.485086 38 1 0 0.472218 5.595976 11.992053 39 1 0 3.102175 4.855625 8.684515 40 1 0 1.487675 5.941745 7.167858 41 1 0 1.940036 8.476322 2.378078 42 1 0 0.523899 10.870657 -0.869994 43 1 0 -1.342565 11.711120 0.596721 44 1 0 -0.908183 10.830492 5.204892 45 1 0 0.196274 9.918741 6.241035 46 1 0 -0.403619 6.452333 3.719987 47 1 0 -2.170070 6.510793 3.625976 48 1 0 -1.192570 7.383737 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650079 4.215774 4.781974 0.000000 5 N 5.380439 3.412006 5.618821 3.010002 0.000000 6 N 6.194124 4.680242 5.743152 3.117283 1.348515 7 N 7.487567 4.514553 5.759472 4.810685 2.185650 8 N 2.551247 5.225004 7.395849 2.800231 4.520613 9 N 9.329092 12.572133 13.229072 9.013390 10.429990 10 C 7.358564 5.143798 5.794804 4.235355 2.076258 11 C 6.300190 3.299496 5.625360 4.132667 1.343207 12 C 3.965924 2.906500 5.891333 2.415213 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753550 3.991395 5.465747 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238647 9.477068 4.996603 5.948138 18 C 2.538659 6.272750 8.765812 4.104596 5.463180 19 C 8.172584 11.461556 12.321220 7.984615 9.424882 20 C 3.975885 7.546081 9.495906 4.779373 6.238433 21 C 4.689343 8.627293 10.862456 6.113695 7.256316 22 C 6.060637 9.843568 11.676113 6.991425 8.191946 23 C 6.749771 10.109501 11.267705 6.776658 8.243662 24 C 6.283674 9.210394 9.958323 5.604149 7.365463 25 C 4.971440 7.900734 9.000710 4.471137 6.314688 26 C 5.202098 2.364524 3.614915 2.348164 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501921 4.067412 1.343168 4.019171 4.604810 29 C 7.737241 3.611890 2.346640 4.928514 4.934605 30 C 6.828645 2.344278 3.602019 4.779490 4.376243 31 C 5.526335 1.356437 4.054412 3.668097 3.342686 32 H 8.275932 6.190914 6.186523 4.912998 3.114369 33 H 6.216875 2.662088 5.861927 4.670017 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088782 3.348068 4.014411 36 H 2.443360 7.127746 10.550510 6.053835 6.848220 37 H 4.411791 8.640055 11.384262 6.627764 7.495385 38 H 6.754911 10.700269 12.727175 8.017037 9.046875 39 H 7.106424 9.650920 9.805290 5.772702 7.688387 40 H 4.913497 7.290526 7.981952 3.597349 5.786125 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894441 43 H 7.263172 2.557091 4.498704 5.743642 5.029682 44 H 3.697291 2.322254 6.405752 3.345379 2.051825 45 H 3.621509 3.890921 6.706739 2.572184 2.056182 46 H 4.225627 4.805106 5.412153 2.562963 5.210229 47 H 3.540018 4.577394 6.403266 3.901181 5.932553 48 H 4.648218 3.725872 4.679934 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683943 0.000000 9 N 9.798359 12.007637 7.607373 0.000000 10 C 1.318799 1.356072 6.144576 10.852410 0.000000 11 C 2.201777 1.317803 5.759601 11.722083 2.082169 12 C 2.438614 3.586647 3.289190 9.914135 3.466210 13 C 3.203351 4.417491 2.956324 9.966150 4.225892 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888338 3.133737 10.287084 6.728805 16 C 4.966557 6.461943 1.301183 8.865992 6.184522 17 C 6.451647 8.094532 2.300774 7.744592 7.705952 18 C 5.729316 7.612614 1.376286 6.844229 7.034457 19 C 8.872501 11.090209 6.465630 1.159209 9.981159 20 C 6.207565 8.282583 2.455602 5.378171 7.503029 21 C 7.206879 9.241003 3.728763 4.819448 8.460162 22 C 7.951044 10.066763 4.867129 3.501042 9.159472 23 C 7.819180 10.030275 5.070980 2.586522 8.998858 24 C 6.908330 9.155525 4.228859 3.502371 8.104510 25 C 6.045096 8.245827 2.849543 4.821490 7.312990 26 C 3.636337 4.166632 4.412749 11.318214 4.269690 27 C 4.016415 4.537235 5.171993 11.535196 4.479400 28 C 4.982680 4.959585 6.514442 12.860443 5.139810 29 C 5.572333 5.073729 7.181166 13.918529 5.593813 30 C 5.301357 4.735021 6.659632 13.747455 5.421057 31 C 4.384423 4.269172 5.337224 12.509210 4.779876 32 H 2.094159 2.144465 6.873709 10.875422 1.077325 33 H 3.224622 2.146377 6.090488 12.474191 3.139906 34 H 3.481429 5.398646 1.973874 8.148982 4.725540 35 H 5.067366 5.871771 3.315077 10.915545 6.010557 36 H 7.338273 8.952389 3.340273 7.704738 8.571343 37 H 7.595497 9.492402 4.074235 5.620216 8.828951 38 H 8.815944 10.882575 5.825163 3.481569 9.991898 39 H 7.093779 9.352315 4.862517 3.484591 8.224093 40 H 5.512611 7.697371 2.492324 5.633413 6.774053 41 H 3.963621 4.904604 4.925246 10.761254 4.543016 42 H 6.484306 5.760044 8.249714 14.926870 6.360835 43 H 6.056532 5.208418 7.413729 14.635998 6.081457 44 H 3.281913 3.901859 3.765105 10.638843 4.106363 45 H 2.611301 4.194432 2.693104 8.934769 3.809269 46 H 5.622744 7.068569 2.925815 9.532187 6.708465 47 H 6.654621 7.842654 3.442571 10.482841 7.720391 48 H 5.887556 6.796170 4.133656 11.228710 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643744 4.773392 3.903999 4.683947 18 C 6.702851 4.263111 4.240454 3.656937 4.326849 19 C 10.731143 8.839324 8.886180 8.882823 9.191932 20 C 7.543391 5.242831 5.252544 4.913263 5.438672 21 C 8.524898 6.305155 6.508571 6.130833 6.726968 22 C 9.479859 7.377956 7.568573 7.321298 7.830568 23 C 9.563705 7.550771 7.589128 7.509243 7.869085 24 C 8.702512 6.692993 6.547925 6.559341 6.807003 25 C 7.656933 5.492830 5.293728 5.201152 5.506793 26 C 3.283845 2.527462 1.516873 2.516005 3.004835 27 C 4.009346 3.634206 2.525313 3.555684 3.569902 28 C 4.590937 4.769948 3.793247 4.696683 4.574079 29 C 4.608496 5.105634 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832077 4.405814 4.702777 31 C 3.268679 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825299 3.694072 4.707774 5.892526 34 H 4.689455 2.631044 1.919768 2.487339 3.018390 35 H 4.638914 2.755005 2.157771 1.089769 2.154320 36 H 7.922098 5.584490 5.823321 4.937121 5.689502 37 H 8.696065 6.479476 6.811921 6.305563 7.012100 38 H 10.303419 8.248513 8.534332 8.253696 8.807560 39 H 9.009723 7.140872 6.878943 7.027150 7.141829 40 H 7.118805 4.990486 4.561781 4.567497 4.733058 41 H 4.512760 3.891164 2.721137 3.781801 3.657693 42 H 5.431867 6.152618 5.413148 6.115407 6.038542 43 H 4.442788 5.043031 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664885 4.135218 45 H 3.274628 1.087427 2.157134 2.844453 4.210681 46 H 6.176914 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534543 10.544223 7.368996 28 C 6.072513 8.468568 7.878817 11.887787 8.745109 29 C 6.522276 8.910680 8.509506 12.907529 9.521501 30 C 5.827669 8.132340 7.910469 12.688692 9.048797 31 C 4.498515 6.779370 6.559883 11.431732 7.715896 32 H 7.053432 8.487882 7.718802 10.087111 8.021642 33 H 5.477093 7.190425 7.022125 11.446165 8.014738 34 H 2.480546 4.225109 3.214552 7.094110 3.811792 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720409 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676091 4.581443 2.143879 41 H 4.850328 7.106883 6.274638 9.812460 6.928050 42 H 7.579574 9.970449 9.581587 13.930226 10.590079 43 H 6.472315 8.680225 8.600139 13.560190 9.809273 44 H 3.046102 4.663358 4.600725 9.539949 5.745630 45 H 2.628577 3.926643 3.452489 7.857429 4.313122 46 H 2.745294 4.784965 4.142597 8.473570 5.016039 47 H 2.699472 4.527530 4.395827 9.379230 5.559906 48 H 3.427650 5.714224 5.375810 10.151164 6.475843 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005372 7.893695 6.682500 27 C 8.709636 9.623433 9.377883 8.150416 7.057279 28 C 10.086556 11.005053 10.741858 9.496087 8.423461 29 C 10.820805 11.836195 11.701158 10.515108 9.365098 30 C 10.277848 11.387048 11.412437 10.324438 9.092512 31 C 8.921394 10.049841 10.130365 9.091874 7.832096 32 H 8.938078 9.501640 9.225498 8.337954 7.698479 33 H 8.978839 10.029899 10.219517 9.387467 8.259665 34 H 5.154782 6.032426 5.850373 4.711612 3.528608 35 H 6.801295 8.063396 8.378332 7.512413 6.140480 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291195 9.093160 8.715181 7.431275 6.435702 42 H 11.895517 12.902290 12.741568 11.536105 10.405668 43 H 10.987074 12.146546 12.256960 11.219073 9.957275 44 H 6.704990 7.876264 8.210069 7.452364 6.204481 45 H 5.303674 6.351526 6.569746 5.802753 4.636799 46 H 6.366111 7.340954 7.213154 6.059855 4.840174 47 H 6.751262 7.895271 8.042099 7.079187 5.778745 48 H 7.782360 8.869578 8.853191 7.735883 6.466294 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153515 5.153264 5.736272 6.288636 6.283308 33 H 3.376223 4.281179 4.708265 4.423105 3.540905 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937502 4.875664 4.947523 4.036204 36 H 7.235173 8.258833 9.530385 9.937287 9.110479 37 H 8.322761 9.153657 10.512744 11.131980 10.466603 38 H 10.034771 10.649462 12.031923 12.830857 12.333495 39 H 8.112818 8.187443 9.485106 10.598495 10.547794 40 H 5.856741 6.111280 7.459380 8.456322 8.280015 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613396 4.718593 5.486202 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448509 48 H 2.664249 3.040056 3.796815 4.215798 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739186 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368465 5.232421 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760875 9.333907 8.027174 5.261091 5.198825 37 H 9.092224 9.379472 9.047689 5.700475 6.826214 38 H 10.981847 10.316898 10.832704 7.061354 8.935765 39 H 9.387672 8.350560 9.762186 4.972655 8.039955 40 H 7.076345 7.173840 7.733750 2.705625 5.586095 41 H 3.358089 5.071139 4.978609 3.152770 4.414234 42 H 3.376666 6.974647 5.196611 6.903841 5.945103 43 H 2.129151 6.963915 3.774040 6.532880 4.527394 44 H 2.968442 5.152021 2.547919 3.531936 2.452933 45 H 4.131426 4.675692 3.710345 2.390069 3.254257 46 H 4.352828 7.437201 6.381837 2.560849 3.053911 47 H 4.501097 8.582600 6.690334 3.847680 2.510263 48 H 3.199826 7.603756 5.766091 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267798 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846328 10.142948 7.364181 5.437895 42 H 10.992448 12.210101 13.901697 11.580879 9.477875 43 H 9.605448 11.090980 13.059173 11.496345 9.191072 44 H 5.524086 6.711342 8.681659 7.993108 5.787333 45 H 4.824047 5.490426 7.199766 6.328506 4.282898 46 H 5.802484 6.807021 8.362267 6.283837 3.965540 47 H 5.430545 6.941654 8.820987 7.491660 5.123265 48 H 6.718711 8.074665 9.859143 7.989107 5.622493 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438152 6.187992 4.650570 4.327994 47 H 4.723720 6.817598 6.074912 4.769186 4.904307 48 H 3.318259 5.105217 4.706134 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190439947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792012874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2384 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000035 0.000003825 0.000001204 2 9 0.000002232 0.000003266 0.000001480 3 9 -0.000001379 -0.000001116 -0.000000668 4 8 -0.000000679 -0.000000820 -0.000000406 5 7 0.000003378 -0.000000778 0.000000364 6 7 0.000003212 -0.000002621 -0.000000174 7 7 0.000005266 -0.000002027 0.000000451 8 7 -0.000001095 0.000000783 0.000000034 9 7 -0.000003147 -0.000005843 -0.000002532 10 6 0.000004420 -0.000003211 -0.000000155 11 6 0.000004553 -0.000000553 0.000000809 12 6 0.000002193 0.000000392 0.000000581 13 6 0.000000322 0.000000687 0.000000237 14 6 -0.000000718 0.000002317 0.000000624 15 6 -0.000002650 0.000002576 0.000000275 16 6 -0.000000665 0.000002151 0.000000551 17 6 -0.000000394 0.000002512 0.000000706 18 6 -0.000000971 0.000000933 0.000000149 19 6 -0.000002571 -0.000004844 -0.000001913 20 6 -0.000001409 -0.000000507 -0.000000455 21 6 -0.000000995 -0.000000517 -0.000000428 22 6 -0.000001521 -0.000001850 -0.000000872 23 6 -0.000002369 -0.000003249 -0.000001574 24 6 -0.000002691 -0.000003298 -0.000001703 25 6 -0.000002342 -0.000001887 -0.000001069 26 6 0.000000310 0.000000913 0.000000336 27 6 -0.000000594 -0.000000228 -0.000000175 28 6 -0.000000549 -0.000000018 -0.000000055 29 6 0.000000408 0.000001307 0.000000467 30 6 0.000001333 0.000002395 0.000001059 31 6 0.000001316 0.000002141 0.000000975 32 1 0.000004642 -0.000004625 -0.000000535 33 1 0.000004879 0.000000758 0.000001245 34 1 -0.000000907 -0.000000827 -0.000000439 35 1 0.000000027 0.000003462 0.000001104 36 1 -0.000000224 0.000003028 0.000000908 37 1 -0.000000292 0.000000538 0.000000118 38 1 -0.000001083 -0.000001899 -0.000000798 39 1 -0.000003368 -0.000004401 -0.000002082 40 1 -0.000002606 -0.000001925 -0.000001137 41 1 -0.000001317 -0.000001261 -0.000000686 42 1 0.000000426 0.000001414 0.000000532 43 1 0.000002112 0.000003428 0.000001517 44 1 0.000002854 0.000001661 0.000001108 45 1 0.000002114 -0.000000025 0.000000430 46 1 -0.000003375 0.000001403 -0.000000237 47 1 -0.000003339 0.000003691 0.000000498 48 1 -0.000002708 0.000002752 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000027 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= 4.46D-11 DEPred=-1.25D-12 R=-3.57D+01 Trust test=-3.57D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.47923802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000034 0.000004 NO Predicted change in Energy=-1.075775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901571 8.100670 6.703106 2 9 0 -1.707133 11.025986 3.033208 3 9 0 2.316900 9.183283 -0.078974 4 8 0 1.179265 8.317525 4.484307 5 7 0 1.080582 11.284208 4.983508 6 7 0 2.361978 11.070278 5.345104 7 7 0 2.167758 13.017910 4.215791 8 7 0 -0.478476 7.325597 6.511439 9 7 0 3.572288 4.011956 12.032603 10 6 0 2.969819 12.136994 4.863569 11 6 0 0.986148 12.441974 4.309073 12 6 0 0.046450 10.312757 5.238651 13 6 0 0.063909 9.133625 4.236207 14 6 0 -1.255966 8.316073 4.393500 15 6 0 -1.256774 7.085937 3.485350 16 6 0 -1.425138 7.892686 5.822007 17 6 0 -2.169917 7.374444 8.070350 18 6 0 -0.876123 7.028280 7.795045 19 6 0 2.818158 4.523557 11.316142 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204461 6.282044 10.080698 22 6 0 0.690292 5.670412 10.936742 23 6 0 1.888762 5.153205 10.434672 24 6 0 2.176274 5.255940 9.071142 25 6 0 1.271772 5.867286 8.223121 26 6 0 0.189271 9.631601 2.808900 27 6 0 1.219465 9.178806 1.991246 28 6 0 1.313088 9.636227 0.689989 29 6 0 0.414739 10.538079 0.151307 30 6 0 -0.614913 11.000279 0.959073 31 6 0 -0.705583 10.541014 2.257567 32 1 0 4.028938 12.287421 4.991114 33 1 0 0.050757 12.814650 3.926086 34 1 0 1.005183 7.864180 5.326168 35 1 0 -2.084649 8.969947 4.122706 36 1 0 -2.727091 7.230714 8.979668 37 1 0 -1.118492 6.693101 10.485070 38 1 0 0.472178 5.595935 11.992048 39 1 0 3.102218 4.855719 8.684547 40 1 0 1.487714 5.941814 7.167879 41 1 0 1.940022 8.476305 2.378057 42 1 0 0.523891 10.870682 -0.869987 43 1 0 -1.342557 11.711151 0.596745 44 1 0 -0.908161 10.830479 5.204909 45 1 0 0.196303 9.918716 6.241035 46 1 0 -0.403645 6.452330 3.719967 47 1 0 -2.170096 6.510807 3.625967 48 1 0 -1.192597 7.383750 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380471 3.411994 5.618816 3.010009 0.000000 6 N 6.194165 4.680223 5.743118 3.117279 1.348515 7 N 7.487595 4.514537 5.759480 4.810701 2.185650 8 N 2.551247 5.224995 7.395855 2.800231 4.520602 9 N 9.329093 12.572114 13.229094 9.013394 10.429957 10 C 7.358602 5.143777 5.794778 4.235360 2.076258 11 C 6.300212 3.299487 5.625382 4.132685 1.343207 12 C 3.965953 2.906498 5.891331 2.415214 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789684 2.436924 3.823270 15 C 3.753530 3.991396 5.465749 2.906718 5.033209 16 C 1.731891 4.204104 7.105636 2.958521 4.299318 17 C 1.712331 6.238648 9.477073 4.996612 5.948159 18 C 2.538659 6.272745 8.765820 4.104602 5.463182 19 C 8.172585 11.461538 12.321241 7.984618 9.424851 20 C 3.975885 7.546071 9.495918 4.779378 6.238423 21 C 4.689341 8.627289 10.862476 6.113712 7.256329 22 C 6.060636 9.843561 11.676135 6.991440 8.191949 23 C 6.749771 10.109485 11.267723 6.776662 8.243636 24 C 6.283676 9.210371 9.958334 5.604140 7.365413 25 C 4.971442 7.900713 9.000717 4.471125 6.314641 26 C 5.202105 2.364524 3.614915 2.348164 2.873059 27 C 6.351924 3.614241 2.343116 2.637949 3.661371 28 C 7.501924 4.067412 1.343168 4.019171 4.604803 29 C 7.737244 3.611890 2.346640 4.928514 4.934595 30 C 6.828649 2.344278 3.602020 4.779490 4.376231 31 C 5.526342 1.356436 4.054412 3.668096 3.342676 32 H 8.275974 6.190890 6.186481 4.913000 3.114369 33 H 6.216887 2.662090 5.861973 4.670040 2.126249 34 H 4.149049 4.755139 5.716310 0.971883 3.437978 35 H 2.842792 2.357291 6.088782 3.348067 4.014408 36 H 2.443359 7.127749 10.550515 6.053846 6.848246 37 H 4.411788 8.640061 11.384286 6.627790 7.495424 38 H 6.754908 10.700265 12.727201 8.017057 9.046891 39 H 7.106426 9.650891 9.805296 5.772683 7.688314 40 H 4.913502 7.290498 7.981951 3.597319 5.786053 41 H 6.502935 4.497981 2.584348 2.245050 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894431 43 H 7.263177 2.557091 4.498704 5.743642 5.029669 44 H 3.697315 2.322255 6.405755 3.345379 2.051825 45 H 3.621550 3.890921 6.706736 2.572183 2.056183 46 H 4.225610 4.805107 5.412155 2.562962 5.210232 47 H 3.539986 4.577395 6.403269 3.901180 5.932553 48 H 4.648200 3.725873 4.679937 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683935 0.000000 9 N 9.798337 12.007601 7.607376 0.000000 10 C 1.318799 1.356072 6.144572 10.852386 0.000000 11 C 2.201777 1.317803 5.759589 11.722042 2.082169 12 C 2.438614 3.586648 3.289174 9.914102 3.466210 13 C 3.203342 4.417496 2.956320 9.966144 4.225888 14 C 4.645505 5.818998 2.463981 10.009664 5.716438 15 C 5.694648 6.888342 3.133752 10.287115 6.728800 16 C 4.966566 6.461946 1.301183 8.865994 6.184529 17 C 6.451684 8.094552 2.300774 7.744592 7.705986 18 C 5.729333 7.612617 1.376286 6.844230 7.034471 19 C 8.872483 11.090178 6.465632 1.159209 9.981138 20 C 6.207570 8.282575 2.455603 5.378172 7.503032 21 C 7.206916 9.241020 3.728765 4.819448 8.460196 22 C 7.951070 10.066768 4.867131 3.501042 9.159496 23 C 7.819168 10.030249 5.070981 2.586522 8.998843 24 C 6.908282 9.155473 4.228860 3.502372 8.104461 25 C 6.045052 8.245781 2.849543 4.821491 7.312947 26 C 3.636314 4.166634 4.412748 11.318213 4.269673 27 C 4.016387 4.537243 5.171996 11.535206 4.479381 28 C 4.982647 4.959589 6.514446 12.860456 5.139783 29 C 5.572298 5.073723 7.181167 13.918535 5.593781 30 C 5.301325 4.735008 6.659631 13.747451 5.421025 31 C 4.384397 4.269162 5.337220 12.509202 4.779851 32 H 2.094159 2.144465 6.873709 10.875405 1.077325 33 H 3.224622 2.146377 6.090471 12.474143 3.139906 34 H 3.481424 5.398653 1.973875 8.148983 4.725541 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338319 8.952413 3.340273 7.704738 8.571385 37 H 7.595565 9.492445 4.074238 5.620215 8.829017 38 H 8.815988 10.882596 5.825165 3.481569 9.991941 39 H 7.093700 9.352238 4.862517 3.484592 8.224012 40 H 5.512530 7.697300 2.492323 5.633413 6.773975 41 H 3.963598 4.904620 4.925252 10.761272 4.543005 42 H 6.484270 5.760037 8.249717 14.926878 6.360800 43 H 6.056501 5.208399 7.413726 14.635989 6.081423 44 H 3.281915 3.901856 3.765083 10.638801 4.106363 45 H 2.611309 4.194431 2.693086 8.934728 3.809273 46 H 5.622738 7.068578 2.925836 9.532229 6.708465 47 H 6.654616 7.842657 3.442588 10.482880 7.720387 48 H 5.887542 6.796173 4.133669 11.228744 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435260 1.547756 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864840 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056049 4.643758 4.773400 3.903998 4.683939 18 C 6.702846 4.263107 4.240455 3.656938 4.326856 19 C 10.731105 8.839293 8.886174 8.882828 9.191962 20 C 7.543374 5.242815 5.252542 4.913266 5.438688 21 C 8.524901 6.305158 6.508579 6.130836 6.726976 22 C 9.479852 7.377950 7.568578 7.321302 7.830583 23 C 9.563673 7.550743 7.589123 7.509248 7.869112 24 C 8.702459 6.692946 6.547910 6.559346 6.807039 25 C 7.656885 5.492785 5.293712 5.201155 5.506826 26 C 3.283859 2.527461 1.516873 2.516005 3.004836 27 C 4.009367 3.634205 2.525313 3.555685 3.569903 28 C 4.590956 4.769946 3.793247 4.696684 4.574081 29 C 4.608508 5.105632 4.333819 5.071959 5.082035 30 C 3.983012 4.384618 3.832076 4.405815 4.702780 31 C 3.268682 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567134 33 H 1.077275 2.825299 3.694089 4.707780 5.892540 34 H 4.689462 2.631037 1.919767 2.487342 3.018397 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922111 5.584508 5.823330 4.937120 5.689492 37 H 8.696091 6.479500 6.811940 6.305567 7.012098 38 H 10.303424 8.248517 8.534343 8.253700 8.807570 39 H 9.009651 7.140811 6.878920 7.027155 7.141872 40 H 7.118738 4.990422 4.561752 4.567501 4.733102 41 H 4.512785 3.891165 2.721138 3.781801 3.657694 42 H 5.431878 6.152616 5.413148 6.115408 6.038545 43 H 4.442785 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086488 2.182342 2.664882 4.135216 45 H 3.274624 1.087427 2.157135 2.844457 4.210685 46 H 6.176926 4.172755 2.770281 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265298 6.738287 27 C 4.829365 7.190212 6.534549 10.544233 7.369003 28 C 6.072514 8.468572 7.878823 11.887799 8.745116 29 C 6.522277 8.910684 8.509509 12.907534 9.521504 30 C 5.827669 8.132342 7.910469 12.688688 9.048795 31 C 4.498515 6.779373 6.559882 11.431725 7.715892 32 H 7.053441 8.487924 7.718822 10.087098 8.021653 33 H 5.477090 7.190422 7.022110 11.446120 8.014712 34 H 2.480550 4.225120 3.214559 7.094112 3.811797 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157456 5.875085 4.619354 2.667642 3.397032 40 H 3.755261 4.030528 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274647 9.812477 6.928061 42 H 7.579575 9.970452 9.581590 13.930233 10.590083 43 H 6.472315 8.680226 8.600137 13.560182 9.809268 44 H 3.046097 4.663364 4.600712 9.539910 5.745605 45 H 2.628584 3.926667 3.452487 7.857390 4.313103 46 H 2.745296 4.784960 4.142609 8.473610 5.016063 47 H 2.699471 4.527517 4.395834 9.379266 5.559924 48 H 3.427649 5.714217 5.375816 10.151195 6.475858 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015834 9.055599 9.005371 7.893685 6.682490 27 C 8.709651 9.623449 9.377892 8.150416 7.057278 28 C 10.086571 11.005068 10.741868 9.496090 8.423462 29 C 10.820815 11.836205 11.701163 10.515106 9.365095 30 C 10.277852 11.387051 11.412434 10.324428 9.092502 31 C 8.921397 10.049842 10.130358 9.091860 7.832082 32 H 8.938125 9.501677 9.225493 8.337908 7.698439 33 H 8.978826 10.029878 10.219476 9.387412 8.259616 34 H 5.154798 6.032439 5.850376 4.711602 3.528596 35 H 6.801294 8.063394 8.378331 7.512412 6.140479 36 H 2.911339 4.235940 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291216 9.093182 8.715197 7.431282 6.435706 42 H 11.895528 12.902301 12.741575 11.536106 10.405668 43 H 10.987075 12.146545 12.256952 11.219061 9.957263 44 H 6.704981 7.876247 8.210033 7.452314 6.204434 45 H 5.303678 6.351518 6.569711 5.802695 4.636743 46 H 6.366126 7.340977 7.213190 6.059901 4.840217 47 H 6.751266 7.895285 8.042131 7.079234 5.778789 48 H 7.782369 8.869594 8.853218 7.735918 6.466325 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153492 5.153235 5.736232 6.288591 6.283267 33 H 3.376254 4.281220 4.708309 4.423145 3.540935 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036204 36 H 7.235179 8.258839 9.530389 9.937290 9.110481 37 H 8.322778 9.153679 10.512763 11.131996 10.466614 38 H 10.034782 10.649481 12.031942 12.830871 12.333501 39 H 8.112802 8.187437 9.485104 10.598488 10.547779 40 H 5.856722 6.111269 7.459373 8.456312 8.279999 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359964 3.613397 4.718595 5.486204 5.324567 47 H 3.996695 4.612989 5.524563 5.913845 5.448512 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739155 0.000000 33 H 2.919833 4.151888 0.000000 34 H 4.416840 5.368465 5.232429 0.000000 35 H 2.801575 7.009687 4.402313 3.495441 0.000000 36 H 7.760878 9.333958 8.027171 5.261103 5.198822 37 H 9.092236 9.379553 9.047695 5.700499 6.826212 38 H 10.981851 10.316958 10.832691 7.061373 8.935764 39 H 9.387652 8.350477 9.762118 4.972635 8.039954 40 H 7.076324 7.173762 7.733689 2.705591 5.586095 41 H 3.358089 5.071118 4.978649 3.152773 4.414234 42 H 3.376667 6.974598 5.196651 6.903842 5.945103 43 H 2.129151 6.963872 3.774061 6.532880 4.527394 44 H 2.968444 5.152022 2.547910 3.531929 2.452931 45 H 4.131425 4.675698 3.710337 2.390060 3.254262 46 H 4.352829 7.437197 6.381856 2.560859 3.053911 47 H 4.501099 8.582595 6.690344 3.847688 2.510264 48 H 3.199829 7.603741 5.766112 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180141 8.846354 10.142974 7.364181 5.437887 42 H 10.992450 12.210116 13.901711 11.580876 9.477868 43 H 9.605449 11.090988 13.059175 11.496326 9.191055 44 H 5.524095 6.711352 8.681650 7.993046 5.787272 45 H 4.824075 5.490457 7.199771 6.328431 4.282819 46 H 5.802477 6.807026 8.362285 6.283892 3.965598 47 H 5.430527 6.941643 8.820993 7.491719 5.123326 48 H 6.718701 8.074665 9.859155 7.989151 5.622534 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711630 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374904 6.438155 6.187994 4.650568 4.327997 47 H 4.723721 6.817601 6.074915 4.769184 4.904312 48 H 3.318261 5.105220 4.706137 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191546383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793119332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000017 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3408 3331. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2996 2893. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000047 0.000003971 0.000001294 2 9 0.000002234 0.000003232 0.000001490 3 9 -0.000001495 -0.000001080 -0.000000589 4 8 -0.000000543 -0.000000851 -0.000000373 5 7 0.000003005 -0.000000889 0.000000714 6 7 0.000003241 -0.000002687 -0.000000366 7 7 0.000005142 -0.000002111 0.000000584 8 7 -0.000000984 0.000000777 -0.000000064 9 7 -0.000003073 -0.000005913 -0.000002513 10 6 0.000004449 -0.000002920 -0.000000128 11 6 0.000004762 -0.000000806 0.000000374 12 6 0.000002335 0.000000677 0.000000649 13 6 0.000000150 0.000000616 0.000000371 14 6 -0.000000608 0.000002422 0.000000583 15 6 -0.000002734 0.000002526 0.000000222 16 6 -0.000000917 0.000002139 0.000000565 17 6 -0.000000461 0.000002480 0.000000725 18 6 -0.000000987 0.000001001 0.000000190 19 6 -0.000002840 -0.000004649 -0.000002077 20 6 -0.000001467 -0.000000509 -0.000000415 21 6 -0.000000976 -0.000000497 -0.000000297 22 6 -0.000001578 -0.000001824 -0.000000874 23 6 -0.000002169 -0.000003366 -0.000001476 24 6 -0.000002759 -0.000003274 -0.000001728 25 6 -0.000002185 -0.000002004 -0.000001115 26 6 0.000000355 0.000000893 0.000000314 27 6 -0.000000608 -0.000000285 -0.000000056 28 6 -0.000000377 -0.000000017 -0.000000382 29 6 0.000000376 0.000001301 0.000000558 30 6 0.000001267 0.000002409 0.000001187 31 6 0.000001267 0.000002202 0.000000777 32 1 0.000004657 -0.000004665 -0.000000496 33 1 0.000004947 0.000000852 0.000001260 34 1 -0.000000922 -0.000000818 -0.000000480 35 1 0.000000040 0.000003407 0.000001094 36 1 -0.000000219 0.000002955 0.000000910 37 1 -0.000000263 0.000000547 0.000000112 38 1 -0.000001092 -0.000001885 -0.000000796 39 1 -0.000003362 -0.000004416 -0.000002099 40 1 -0.000002610 -0.000001936 -0.000001154 41 1 -0.000001325 -0.000001250 -0.000000628 42 1 0.000000458 0.000001402 0.000000507 43 1 0.000002121 0.000003411 0.000001521 44 1 0.000002890 0.000001636 0.000001149 45 1 0.000002104 -0.000000078 0.000000405 46 1 -0.000003334 0.000001406 -0.000000237 47 1 -0.000003287 0.000003747 0.000000511 48 1 -0.000002666 0.000002719 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000002043 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 0.000000052 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= -4.09D-12 DEPred=-1.08D-11 R= 3.80D-01 Trust test= 3.80D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.19367901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86699 -0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00638 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00825 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00001 0.00001 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00003 -0.00003 -1.35973 D15 2.78518 0.00000 0.00000 -0.00003 -0.00003 2.78515 D16 0.73746 -0.00000 0.00000 -0.00003 -0.00003 0.73742 D17 1.69610 -0.00000 0.00000 -0.00003 -0.00003 1.69606 D18 -0.44221 -0.00000 0.00000 -0.00004 -0.00004 -0.44224 D19 -2.48993 -0.00000 0.00000 -0.00004 -0.00004 -2.48997 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 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0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.12248 -0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000047 0.000004 NO Predicted change in Energy=-2.289174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901550 8.100726 6.703130 2 9 0 -1.707153 11.025966 3.033178 3 9 0 2.316927 9.183279 -0.078952 4 8 0 1.179273 8.317561 4.484332 5 7 0 1.080553 11.284237 4.983511 6 7 0 2.361938 11.070332 5.345160 7 7 0 2.167739 13.017926 4.215779 8 7 0 -0.478476 7.325594 6.511440 9 7 0 3.572278 4.011878 12.032562 10 6 0 2.969785 12.137041 4.863616 11 6 0 0.986133 12.441980 4.309033 12 6 0 0.046423 10.312783 5.238646 13 6 0 0.063905 9.133642 4.236214 14 6 0 -1.255960 8.316074 4.393504 15 6 0 -1.256743 7.085929 3.485366 16 6 0 -1.425134 7.892698 5.822014 17 6 0 -2.169898 7.374491 8.070370 18 6 0 -0.876114 7.028296 7.795052 19 6 0 2.818150 4.523497 11.316111 20 6 0 0.069870 6.386678 8.713197 21 6 0 -0.204428 6.282083 10.080705 22 6 0 0.690321 5.670432 10.936741 23 6 0 1.888758 5.153165 10.434650 24 6 0 2.176241 5.255860 9.071111 25 6 0 1.271744 5.867226 8.223101 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219478 9.178813 1.991261 28 6 0 1.313104 9.636219 0.689998 29 6 0 0.414747 10.538052 0.151299 30 6 0 -0.614917 11.000249 0.959052 31 6 0 -0.705591 10.540998 2.257550 32 1 0 4.028898 12.287483 4.991197 33 1 0 0.050752 12.814634 3.926000 34 1 0 1.005183 7.864208 5.326187 35 1 0 -2.084650 8.969934 4.122697 36 1 0 -2.727064 7.230776 8.979695 37 1 0 -1.118430 6.693188 10.485091 38 1 0 0.472230 5.595985 11.992053 39 1 0 3.102160 4.855593 8.684503 40 1 0 1.487662 5.941723 7.167851 41 1 0 1.940041 8.476327 2.378087 42 1 0 0.523902 10.870645 -0.869998 43 1 0 -1.342568 11.711107 0.596711 44 1 0 -0.908191 10.830498 5.204886 45 1 0 0.196264 9.918752 6.241035 46 1 0 -0.403606 6.452336 3.719997 47 1 0 -2.170058 6.510787 3.625982 48 1 0 -1.192559 7.383731 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842743 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650075 4.215774 4.781975 0.000000 5 N 5.380425 3.412009 5.618824 3.009998 0.000000 6 N 6.194106 4.680249 5.743168 3.117285 1.348515 7 N 7.487554 4.514559 5.759470 4.810677 2.185650 8 N 2.551247 5.225007 7.395846 2.800232 4.520618 9 N 9.329093 12.572141 13.229061 9.013388 10.430005 10 C 7.358548 5.143806 5.794818 4.235353 2.076258 11 C 6.300179 3.299498 5.625349 4.132658 1.343207 12 C 3.965912 2.906501 5.891334 2.415212 1.441611 13 C 3.993309 2.857417 4.868185 1.404135 2.493409 14 C 2.844067 3.065547 5.789683 2.436926 3.823270 15 C 3.753559 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204105 7.105633 2.958520 4.299313 17 C 1.712331 6.238646 9.477065 4.996599 5.948129 18 C 2.538659 6.272753 8.765809 4.104594 5.463180 19 C 8.172584 11.461564 12.321211 7.984613 9.424896 20 C 3.975885 7.546086 9.495901 4.779371 6.238439 21 C 4.689344 8.627296 10.862449 6.113689 7.256314 22 C 6.060638 9.843573 11.676105 6.991420 8.191949 23 C 6.749771 10.109508 11.267697 6.776656 8.243674 24 C 6.283674 9.210402 9.958317 5.604151 7.365482 25 C 4.971440 7.900742 9.000705 4.471140 6.314705 26 C 5.202094 2.364524 3.614915 2.348165 2.873066 27 C 6.351918 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067412 1.343168 4.019171 4.604813 29 C 7.737239 3.611890 2.346640 4.928514 4.934609 30 C 6.828642 2.344278 3.602020 4.779490 4.376248 31 C 5.526332 1.356437 4.054412 3.668097 3.342690 32 H 8.275914 6.190924 6.186545 4.912999 3.114370 33 H 6.216870 2.662085 5.861905 4.670006 2.126249 34 H 4.149033 4.755142 5.716305 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014413 36 H 2.443360 7.127745 10.550508 6.053831 6.848210 37 H 4.411792 8.640056 11.384254 6.627756 7.495375 38 H 6.754911 10.700273 12.727166 8.017030 9.046873 39 H 7.106424 9.650930 9.805284 5.772708 7.688413 40 H 4.913496 7.290534 7.981949 3.597359 5.786150 41 H 6.502929 4.497981 2.584350 2.245048 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894446 43 H 7.263170 2.557091 4.498704 5.743642 5.029687 44 H 3.697279 2.322254 6.405753 3.345378 2.051826 45 H 3.621492 3.890921 6.706741 2.572183 2.056182 46 H 4.225635 4.805106 5.412150 2.562963 5.210227 47 H 3.540032 4.577394 6.403263 3.901181 5.932553 48 H 4.648227 3.725872 4.679931 3.267336 5.181569 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683947 0.000000 9 N 9.798369 12.007653 7.607372 0.000000 10 C 1.318799 1.356071 6.144579 10.852422 0.000000 11 C 2.201777 1.317803 5.759607 11.722102 2.082169 12 C 2.438614 3.586647 3.289197 9.914149 3.466210 13 C 3.203355 4.417488 2.956327 9.966152 4.225894 14 C 4.645511 5.818996 2.463977 10.009655 5.716443 15 C 5.694660 6.888336 3.133729 10.287069 6.728807 16 C 4.966554 6.461942 1.301183 8.865991 6.184520 17 C 6.451632 8.094525 2.300774 7.744592 7.705939 18 C 5.729311 7.612615 1.376286 6.844229 7.034453 19 C 8.872510 11.090224 6.465629 1.159209 9.981169 20 C 6.207565 8.282589 2.455602 5.378171 7.503030 21 C 7.206868 9.241002 3.728763 4.819448 8.460152 22 C 7.951038 10.066765 4.867128 3.501043 9.159467 23 C 7.819187 10.030287 5.070979 2.586522 8.998865 24 C 6.908348 9.155544 4.228858 3.502371 8.104528 25 C 6.045112 8.245845 2.849542 4.821490 7.313007 26 C 3.636348 4.166631 4.412750 11.318214 4.269698 27 C 4.016428 4.537232 5.171991 11.535190 4.479410 28 C 4.982696 4.959584 6.514440 12.860437 5.139824 29 C 5.572348 5.073732 7.181165 13.918526 5.593829 30 C 5.301370 4.735026 6.659633 13.747456 5.421071 31 C 4.384434 4.269176 5.337226 12.509213 4.779887 32 H 2.094159 2.144465 6.873711 10.875429 1.077325 33 H 3.224622 2.146376 6.090496 12.474214 3.139906 34 H 3.481433 5.398644 1.973873 8.148981 4.725541 35 H 5.067370 5.871773 3.315078 10.915545 6.010561 36 H 7.338255 8.952380 3.340273 7.704739 8.571327 37 H 7.595476 9.492392 4.074234 5.620216 8.828931 38 H 8.815932 10.882573 5.825162 3.481570 9.991887 39 H 7.093808 9.352343 4.862516 3.484590 8.224122 40 H 5.512639 7.697395 2.492323 5.633413 6.774080 41 H 3.963632 4.904598 4.925243 10.761245 4.543023 42 H 6.484322 5.760047 8.249713 14.926866 6.360852 43 H 6.056544 5.208425 7.413730 14.636001 6.081471 44 H 3.281912 3.901861 3.765115 10.638860 4.106363 45 H 2.611297 4.194432 2.693113 8.934786 3.809266 46 H 5.622746 7.068564 2.925805 9.532168 6.708465 47 H 6.654623 7.842653 3.442561 10.482822 7.720392 48 H 5.887563 6.796169 4.133650 11.228694 6.766926 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435244 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504384 1.499503 2.477732 17 C 7.056035 4.643738 4.773389 3.903999 4.683949 18 C 6.702855 4.263114 4.240453 3.656936 4.326845 19 C 10.731160 8.839337 8.886183 8.882820 9.191918 20 C 7.543399 5.242838 5.252545 4.913262 5.438664 21 C 8.524902 6.305157 6.508569 6.130832 6.726963 22 C 9.479867 7.377962 7.568572 7.321296 7.830560 23 C 9.563720 7.550783 7.589130 7.509240 7.869072 24 C 8.702532 6.693010 6.547930 6.559338 6.806987 25 C 7.656951 5.492846 5.293734 5.201149 5.506778 26 C 3.283838 2.527463 1.516873 2.516005 3.004834 27 C 4.009336 3.634206 2.525313 3.555683 3.569900 28 C 4.590927 4.769949 3.793248 4.696683 4.574077 29 C 4.608489 5.105635 4.333819 5.071957 5.082031 30 C 3.983004 4.384621 3.832077 4.405813 4.702776 31 C 3.268675 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122293 6.637699 7.567145 33 H 1.077275 2.825299 3.694064 4.707771 5.892518 34 H 4.689452 2.631047 1.919768 2.487338 3.018385 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922094 5.584483 5.823318 4.937122 5.689506 37 H 8.696062 6.479471 6.811916 6.305562 7.012098 38 H 10.303424 8.248515 8.534330 8.253695 8.807554 39 H 9.009749 7.140895 6.878951 7.027148 7.141810 40 H 7.118828 4.990508 4.561790 4.567494 4.733039 41 H 4.512748 3.891164 2.721137 3.781800 3.657691 42 H 5.431860 6.152619 5.413148 6.115406 6.038540 43 H 4.442787 5.043032 4.676267 5.094054 5.453803 44 H 2.643461 1.086488 2.182343 2.664886 4.135219 45 H 3.274631 1.087427 2.157134 2.844451 4.210680 46 H 6.176906 4.172753 2.770279 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164192 1.088442 48 H 5.815888 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724854 10.265299 6.738287 27 C 4.829362 7.190203 6.534541 10.544219 7.368992 28 C 6.072512 8.468566 7.878815 11.887782 8.745106 29 C 6.522275 8.910679 8.509505 12.907527 9.521499 30 C 5.827668 8.132339 7.910469 12.688693 9.048797 31 C 4.498515 6.779369 6.559884 11.431736 7.715898 32 H 7.053429 8.487866 7.718795 10.087117 8.021639 33 H 5.477094 7.190428 7.022133 11.446186 8.014751 34 H 2.480544 4.225104 3.214549 7.094109 3.811790 35 H 2.117328 4.258736 4.326281 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824643 2.720411 2.721640 4.571085 2.155369 38 H 6.851589 5.052081 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850326 7.106880 6.274634 9.812452 6.928044 42 H 7.579573 9.970448 9.581585 13.930223 10.590077 43 H 6.472314 8.680225 8.600140 13.560194 9.809275 44 H 3.046103 4.663356 4.600731 9.539966 5.745640 45 H 2.628574 3.926634 3.452491 7.857445 4.313131 46 H 2.745294 4.784966 4.142592 8.473551 5.016028 47 H 2.699472 4.527535 4.395822 9.379212 5.559896 48 H 3.427650 5.714227 5.375806 10.151150 6.475835 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015823 9.055590 9.005372 7.893697 6.682503 27 C 8.709631 9.623428 9.377879 8.150414 7.057278 28 C 10.086551 11.005047 10.741853 9.496084 8.423459 29 C 10.820802 11.836191 11.701155 10.515107 9.365097 30 C 10.277847 11.387048 11.412438 10.324441 9.092514 31 C 8.921394 10.049842 10.130368 9.091878 7.832100 32 H 8.938063 9.501629 9.225502 8.337971 7.698494 33 H 8.978849 10.029913 10.219535 9.387488 8.259684 34 H 5.154776 6.032421 5.850372 4.711614 3.528612 35 H 6.801297 8.063397 8.378332 7.512413 6.140479 36 H 2.911346 4.235944 5.266799 5.286875 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291187 9.093152 8.715174 7.431270 6.435699 42 H 11.895514 12.902286 12.741565 11.536103 10.405667 43 H 10.987075 12.146548 12.256962 11.219077 9.957279 44 H 6.704996 7.876273 8.210083 7.452383 6.204499 45 H 5.303676 6.351532 6.569761 5.802775 4.636820 46 H 6.366102 7.340942 7.213137 6.059834 4.840154 47 H 6.751256 7.895262 8.042082 7.079166 5.778725 48 H 7.782355 8.869570 8.853178 7.735867 6.466279 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153526 5.153279 5.736293 6.288657 6.283326 33 H 3.376208 4.281160 4.708245 4.423086 3.540889 34 H 3.182158 3.591078 4.972835 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036204 36 H 7.235171 8.258830 9.530383 9.937285 9.110478 37 H 8.322756 9.153650 10.512737 11.131976 10.466600 38 H 10.034768 10.649455 12.031916 12.830853 12.333494 39 H 8.112823 8.187442 9.485105 10.598495 10.547798 40 H 5.856747 6.111282 7.459380 8.456323 8.280019 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359962 3.613394 4.718591 5.486200 5.324564 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664249 3.040054 3.796813 4.215796 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739200 0.000000 33 H 2.919795 4.151888 0.000000 34 H 4.416841 5.368467 5.232417 0.000000 35 H 2.801574 7.009700 4.402312 3.495438 0.000000 36 H 7.760874 9.333886 8.027177 5.261087 5.198827 37 H 9.092223 9.379446 9.047694 5.700466 6.826216 38 H 10.981847 10.316880 10.832716 7.061349 8.935767 39 H 9.387678 8.350589 9.762211 4.972661 8.039955 40 H 7.076351 7.173868 7.733771 2.705635 5.586093 41 H 3.358089 5.071152 4.978590 3.152768 4.414233 42 H 3.376666 6.974671 5.196592 6.903840 5.945102 43 H 2.129151 6.963933 3.774028 6.532880 4.527393 44 H 2.968442 5.152020 2.547924 3.531939 2.452935 45 H 4.131427 4.675689 3.710350 2.390073 3.254256 46 H 4.352827 7.437203 6.381827 2.560843 3.053911 47 H 4.501096 8.582603 6.690329 3.847675 2.510264 48 H 3.199826 7.603763 5.766081 3.659095 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267801 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301467 4.942900 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180129 8.846319 10.142938 7.364178 5.437895 42 H 10.992447 12.210096 13.901693 11.580878 9.477875 43 H 9.605448 11.090979 13.059174 11.496350 9.191076 44 H 5.524082 6.711341 8.681666 7.993131 5.787354 45 H 4.824036 5.490419 7.199769 6.328534 4.282926 46 H 5.802486 6.807017 8.362257 6.283812 3.965516 47 H 5.430551 6.941655 8.820981 7.491634 5.123239 48 H 6.718715 8.074664 9.859137 7.989088 5.622475 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650571 4.327992 47 H 4.723717 6.817596 6.074911 4.769188 4.904305 48 H 3.318257 5.105215 4.706134 4.427610 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190099033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791671936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000030 0.000020 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1711 1593. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2038 1009. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000093 0.000003646 0.000001115 2 9 0.000002237 0.000003271 0.000001470 3 9 -0.000001313 -0.000001131 -0.000000715 4 8 -0.000000789 -0.000000810 -0.000000426 5 7 0.000003780 -0.000000675 0.000000018 6 7 0.000003181 -0.000002504 0.000000099 7 7 0.000005343 -0.000001948 0.000000262 8 7 -0.000001196 0.000000781 0.000000071 9 7 -0.000003165 -0.000005818 -0.000002502 10 6 0.000004355 -0.000003569 -0.000000185 11 6 0.000004348 -0.000000255 0.000001237 12 6 0.000002134 0.000000171 0.000000519 13 6 0.000000404 0.000000663 0.000000103 14 6 -0.000000832 0.000002224 0.000000634 15 6 -0.000002577 0.000002620 0.000000341 16 6 -0.000000422 0.000002230 0.000000533 17 6 -0.000000389 0.000002626 0.000000710 18 6 -0.000000946 0.000000852 0.000000056 19 6 -0.000002560 -0.000004862 -0.000001982 20 6 -0.000001347 -0.000000529 -0.000000443 21 6 -0.000001022 -0.000000522 -0.000000508 22 6 -0.000001320 -0.000001943 -0.000000891 23 6 -0.000002453 -0.000003205 -0.000001605 24 6 -0.000002642 -0.000003347 -0.000001511 25 6 -0.000002432 -0.000001811 -0.000001034 26 6 0.000000333 0.000000877 0.000000353 27 6 -0.000000564 -0.000000175 -0.000000298 28 6 -0.000000648 -0.000000044 0.000000235 29 6 0.000000418 0.000001309 0.000000397 30 6 0.000001386 0.000002394 0.000000913 31 6 0.000001273 0.000002158 0.000001167 32 1 0.000004641 -0.000004586 -0.000000556 33 1 0.000004830 0.000000672 0.000001214 34 1 -0.000000886 -0.000000835 -0.000000402 35 1 0.000000027 0.000003504 0.000001120 36 1 -0.000000219 0.000003073 0.000000919 37 1 -0.000000324 0.000000547 0.000000119 38 1 -0.000001078 -0.000001903 -0.000000827 39 1 -0.000003419 -0.000004377 -0.000002068 40 1 -0.000002621 -0.000001913 -0.000001142 41 1 -0.000001317 -0.000001264 -0.000000729 42 1 0.000000402 0.000001422 0.000000547 43 1 0.000002106 0.000003438 0.000001512 44 1 0.000002787 0.000001705 0.000001071 45 1 0.000002116 0.000000021 0.000000462 46 1 -0.000003405 0.000001387 -0.000000242 47 1 -0.000003388 0.000003646 0.000000485 48 1 -0.000002736 0.000002788 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005818 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000066 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= 1.64D-11 DEPred=-2.29D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.57374543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37980 0.62020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 -0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 -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=-3.692779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100691 6.703115 2 9 0 -1.707141 11.025979 3.033196 3 9 0 2.316909 9.183280 -0.078966 4 8 0 1.179268 8.317539 4.484317 5 7 0 1.080572 11.284219 4.983509 6 7 0 2.361963 11.070298 5.345127 7 7 0 2.167753 13.017915 4.215785 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572285 4.011926 12.032587 10 6 0 2.969807 12.137012 4.863588 11 6 0 0.986144 12.441976 4.309056 12 6 0 0.046440 10.312768 5.238649 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256763 7.085935 3.485357 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169910 7.374461 8.070358 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523534 11.316130 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204450 6.282056 10.080700 22 6 0 0.690302 5.670416 10.936741 23 6 0 1.888760 5.153190 10.434663 24 6 0 2.176263 5.255913 9.071131 25 6 0 1.271763 5.867266 8.223114 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219470 9.178808 1.991251 28 6 0 1.313093 9.636223 0.689992 29 6 0 0.414741 10.538068 0.151303 30 6 0 -0.614915 11.000267 0.959064 31 6 0 -0.705586 10.541008 2.257560 32 1 0 4.028923 12.287444 4.991148 33 1 0 0.050758 12.814643 3.926050 34 1 0 1.005183 7.864191 5.326176 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727081 7.230737 8.979679 37 1 0 -1.118471 6.693129 10.485078 38 1 0 0.472196 5.595949 11.992049 39 1 0 3.102199 4.855676 8.684531 40 1 0 1.487697 5.941784 7.167869 41 1 0 1.940029 8.476313 2.378069 42 1 0 0.523894 10.870666 -0.869992 43 1 0 -1.342561 11.711134 0.596731 44 1 0 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6.238648 9.477070 4.996607 5.948149 18 C 2.538659 6.272748 8.765815 4.104599 5.463182 19 C 8.172584 11.461548 12.321229 7.984616 9.424868 20 C 3.975885 7.546077 9.495911 4.779375 6.238429 21 C 4.689342 8.627293 10.862466 6.113704 7.256326 22 C 6.060636 9.843567 11.676124 6.991433 8.191951 23 C 6.749771 10.109494 11.267712 6.776660 8.243651 24 C 6.283675 9.210382 9.958326 5.604143 7.365437 25 C 4.971441 7.900723 9.000712 4.471130 6.314664 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501922 4.067412 1.343168 4.019171 4.604807 29 C 7.737242 3.611890 2.346640 4.928514 4.934601 30 C 6.828647 2.344278 3.602020 4.779490 4.376238 31 C 5.526339 1.356436 4.054412 3.668097 3.342682 32 H 8.275951 6.190905 6.186508 4.912999 3.114369 33 H 6.216883 2.662089 5.861945 4.670026 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127748 10.550512 6.053840 6.848234 37 H 4.411790 8.640061 11.384275 6.627779 7.495409 38 H 6.754909 10.700270 12.727188 8.017048 9.046887 39 H 7.106425 9.650905 9.805290 5.772691 7.688349 40 H 4.913500 7.290510 7.981948 3.597331 5.786086 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894437 43 H 7.263175 2.557091 4.498704 5.743642 5.029677 44 H 3.697303 2.322254 6.405754 3.345379 2.051825 45 H 3.621528 3.890921 6.706738 2.572183 2.056183 46 H 4.225619 4.805106 5.412152 2.562962 5.210230 47 H 3.540003 4.577395 6.403266 3.901180 5.932553 48 H 4.648210 3.725872 4.679935 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798348 12.007620 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852398 0.000000 11 C 2.201777 1.317803 5.759596 11.722065 2.082169 12 C 2.438614 3.586647 3.289183 9.914121 3.466210 13 C 3.203348 4.417492 2.956322 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888340 3.133743 10.287097 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184526 17 C 6.451664 8.094543 2.300774 7.744592 7.705969 18 C 5.729324 7.612617 1.376286 6.844229 7.034464 19 C 8.872492 11.090195 6.465631 1.159209 9.981149 20 C 6.207568 8.282580 2.455603 5.378172 7.503031 21 C 7.206899 9.241015 3.728764 4.819448 8.460181 22 C 7.951058 10.066769 4.867130 3.501042 9.159486 23 C 7.819174 10.030264 5.070981 2.586522 8.998851 24 C 6.908305 9.155497 4.228859 3.502371 8.104483 25 C 6.045072 8.245803 2.849543 4.821491 7.312967 26 C 3.636328 4.166633 4.412748 11.318213 4.269684 27 C 4.016404 4.537238 5.171994 11.535200 4.479393 28 C 4.982668 4.959587 6.514443 12.860448 5.139800 29 C 5.572319 5.073727 7.181166 13.918531 5.593801 30 C 5.301344 4.735016 6.659631 13.747453 5.421045 31 C 4.384413 4.269168 5.337222 12.509206 4.779867 32 H 2.094159 2.144465 6.873709 10.875412 1.077325 33 H 3.224622 2.146377 6.090481 12.474170 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010555 36 H 7.338295 8.952403 3.340273 7.704739 8.571363 37 H 7.595534 9.492429 4.074237 5.620216 8.828988 38 H 8.815969 10.882591 5.825164 3.481569 9.991923 39 H 7.093737 9.352274 4.862516 3.484591 8.224049 40 H 5.512567 7.697331 2.492323 5.633413 6.774010 41 H 3.963612 4.904611 4.925249 10.761261 4.543012 42 H 6.484292 5.760041 8.249715 14.926873 6.360822 43 H 6.056520 5.208410 7.413727 14.635994 6.081444 44 H 3.281913 3.901858 3.765096 10.638825 4.106363 45 H 2.611304 4.194431 2.693096 8.934751 3.809270 46 H 5.622741 7.068572 2.925824 9.532206 6.708465 47 H 6.654619 7.842655 3.442578 10.482857 7.720389 48 H 5.887551 6.796171 4.133662 11.228725 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056045 4.643752 4.773396 3.903998 4.683943 18 C 6.702850 4.263110 4.240455 3.656938 4.326852 19 C 10.731126 8.839310 8.886178 8.882825 9.191945 20 C 7.543384 5.242825 5.252543 4.913264 5.438679 21 C 8.524905 6.305160 6.508576 6.130835 6.726970 22 C 9.479861 7.377957 7.568577 7.321300 7.830573 23 C 9.563691 7.550759 7.589126 7.509245 7.869096 24 C 8.702485 6.692970 6.547917 6.559343 6.807019 25 C 7.656908 5.492807 5.293719 5.201153 5.506808 26 C 3.283850 2.527462 1.516873 2.516005 3.004835 27 C 4.009354 3.634206 2.525313 3.555684 3.569902 28 C 4.590944 4.769948 3.793247 4.696683 4.574079 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892531 34 H 4.689457 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922106 5.584500 5.823326 4.937121 5.689497 37 H 8.696085 6.479492 6.811933 6.305565 7.012098 38 H 10.303427 8.248519 8.534339 8.253698 8.807563 39 H 9.009684 7.140841 6.878930 7.027152 7.141849 40 H 7.118768 4.990452 4.561764 4.567498 4.733079 41 H 4.512769 3.891164 2.721137 3.781801 3.657693 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544227 7.368998 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487902 7.718811 10.087103 8.021646 33 H 5.477092 7.190426 7.022120 11.446146 8.014728 34 H 2.480548 4.225114 3.214555 7.094111 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850329 7.106886 6.274642 9.812467 6.928055 42 H 7.579574 9.970450 9.581588 13.930229 10.590081 43 H 6.472315 8.680226 8.600139 13.560186 9.809271 44 H 3.046100 4.663363 4.600720 9.539932 5.745620 45 H 2.628580 3.926655 3.452489 7.857412 4.313115 46 H 2.745295 4.784962 4.142602 8.473587 5.016049 47 H 2.699471 4.527523 4.395829 9.379245 5.559913 48 H 3.427649 5.714221 5.375812 10.151178 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893689 6.682494 27 C 8.709644 9.623441 9.377887 8.150414 7.057277 28 C 10.086564 11.005061 10.741862 9.496087 8.423459 29 C 10.820811 11.836200 11.701160 10.515105 9.365095 30 C 10.277851 11.387051 11.412435 10.324432 9.092506 31 C 8.921397 10.049843 10.130362 9.091866 7.832088 32 H 8.938102 9.501659 9.225494 8.337928 7.698456 33 H 8.978838 10.029895 10.219500 9.387440 8.259640 34 H 5.154790 6.032433 5.850375 4.711606 3.528601 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291205 9.093171 8.715188 7.431276 6.435702 42 H 11.895523 12.902296 12.741571 11.536104 10.405666 43 H 10.987076 12.146547 12.256956 11.219066 9.957268 44 H 6.704989 7.876259 8.210053 7.452340 6.204458 45 H 5.303680 6.351526 6.569731 5.802725 4.636771 46 H 6.366117 7.340963 7.213170 6.059876 4.840193 47 H 6.751261 7.895275 8.042112 7.079208 5.778765 48 H 7.782363 8.869584 8.853203 7.735899 6.466308 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153507 5.153254 5.736257 6.288619 6.283292 33 H 3.376235 4.281195 4.708282 4.423120 3.540916 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322771 9.153669 10.512755 11.131990 10.466611 38 H 10.034778 10.649472 12.031933 12.830865 12.333500 39 H 8.112808 8.187437 9.485103 10.598489 10.547785 40 H 5.856729 6.111272 7.459373 8.456314 8.280005 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612987 5.524561 5.913842 5.448510 48 H 2.664250 3.040056 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919817 4.151888 0.000000 34 H 4.416841 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760877 9.333931 8.027177 5.261097 5.198824 37 H 9.092233 9.379515 9.047700 5.700488 6.826214 38 H 10.981851 10.316930 10.832705 7.061364 8.935766 39 H 9.387661 8.350513 9.762151 4.972644 8.039954 40 H 7.076332 7.173796 7.733717 2.705606 5.586094 41 H 3.358089 5.071132 4.978624 3.152771 4.414233 42 H 3.376667 6.974629 5.196626 6.903841 5.945103 43 H 2.129151 6.963898 3.774047 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381844 2.560853 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603750 5.766099 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846342 10.142961 7.364178 5.437888 42 H 10.992449 12.210110 13.901705 11.580875 9.477869 43 H 9.605449 11.090987 13.059177 11.496334 9.191061 44 H 5.524092 6.711352 8.681659 7.993077 5.787302 45 H 4.824061 5.490446 7.199773 6.328468 4.282857 46 H 5.802480 6.807022 8.362273 6.283862 3.965567 47 H 5.430535 6.941645 8.820986 7.491687 5.123295 48 H 6.718705 8.074664 9.859147 7.989127 5.622512 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723719 6.817599 6.074914 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190681399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792254334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000016 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1365 31. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000034 0.000003852 0.000001217 2 9 0.000002216 0.000003258 0.000001495 3 9 -0.000001427 -0.000001097 -0.000000627 4 8 -0.000000663 -0.000000847 -0.000000391 5 7 0.000003253 -0.000000879 0.000000447 6 7 0.000003231 -0.000002585 -0.000000155 7 7 0.000005285 -0.000002041 0.000000431 8 7 -0.000001103 0.000000752 0.000000041 9 7 -0.000003093 -0.000005897 -0.000002494 10 6 0.000004407 -0.000003159 -0.000000153 11 6 0.000004597 -0.000000566 0.000000729 12 6 0.000002207 0.000000441 0.000000592 13 6 0.000000297 0.000000710 0.000000307 14 6 -0.000000685 0.000002324 0.000000583 15 6 -0.000002654 0.000002547 0.000000267 16 6 -0.000000693 0.000002171 0.000000552 17 6 -0.000000373 0.000002526 0.000000726 18 6 -0.000000983 0.000000951 0.000000110 19 6 -0.000002778 -0.000004691 -0.000002091 20 6 -0.000001420 -0.000000502 -0.000000476 21 6 -0.000000969 -0.000000521 -0.000000347 22 6 -0.000001418 -0.000001888 -0.000000883 23 6 -0.000002307 -0.000003298 -0.000001488 24 6 -0.000002735 -0.000003309 -0.000001626 25 6 -0.000002277 -0.000001937 -0.000001078 26 6 0.000000295 0.000000899 0.000000366 27 6 -0.000000572 -0.000000237 -0.000000182 28 6 -0.000000532 0.000000025 -0.000000180 29 6 0.000000416 0.000001276 0.000000516 30 6 0.000001354 0.000002377 0.000001054 31 6 0.000001314 0.000002159 0.000000908 32 1 0.000004640 -0.000004630 -0.000000521 33 1 0.000004893 0.000000770 0.000001234 34 1 -0.000000900 -0.000000817 -0.000000462 35 1 0.000000021 0.000003454 0.000001106 36 1 -0.000000221 0.000003009 0.000000914 37 1 -0.000000298 0.000000564 0.000000118 38 1 -0.000001084 -0.000001879 -0.000000837 39 1 -0.000003394 -0.000004406 -0.000002091 40 1 -0.000002621 -0.000001933 -0.000001142 41 1 -0.000001311 -0.000001265 -0.000000659 42 1 0.000000428 0.000001404 0.000000548 43 1 0.000002104 0.000003425 0.000001517 44 1 0.000002884 0.000001652 0.000001118 45 1 0.000002112 -0.000000020 0.000000401 46 1 -0.000003377 0.000001408 -0.000000240 47 1 -0.000003336 0.000003701 0.000000500 48 1 -0.000002697 0.000002749 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005897 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 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= -3.27D-11 DEPred=-3.69D-11 R= 8.87D-01 Trust test= 8.87D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.75717928D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78504 0.21496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 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-0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.308552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100698 6.703118 2 9 0 -1.707143 11.025976 3.033192 3 9 0 2.316913 9.183280 -0.078963 4 8 0 1.179269 8.317544 4.484320 5 7 0 1.080567 11.284223 4.983510 6 7 0 2.361958 11.070306 5.345134 7 7 0 2.167750 13.017918 4.215784 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572283 4.011915 12.032582 10 6 0 2.969802 12.137018 4.863594 11 6 0 0.986141 12.441977 4.309051 12 6 0 0.046436 10.312771 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256758 7.085933 3.485359 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169908 7.374467 8.070360 18 6 0 -0.876118 7.028289 7.795048 19 6 0 2.818154 4.523526 11.316126 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204445 6.282063 10.080701 22 6 0 0.690306 5.670421 10.936741 23 6 0 1.888760 5.153184 10.434661 24 6 0 2.176258 5.255900 9.071126 25 6 0 1.271758 5.867257 8.223111 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219472 9.178810 1.991253 28 6 0 1.313096 9.636222 0.689993 29 6 0 0.414742 10.538064 0.151302 30 6 0 -0.614916 11.000263 0.959062 31 6 0 -0.705587 10.541005 2.257558 32 1 0 4.028918 12.287453 4.991159 33 1 0 0.050756 12.814641 3.926040 34 1 0 1.005183 7.864195 5.326178 35 1 0 -2.084650 8.969941 4.122701 36 1 0 -2.727077 7.230745 8.979682 37 1 0 -1.118461 6.693143 10.485081 38 1 0 0.472204 5.595958 11.992050 39 1 0 3.102189 4.855656 8.684525 40 1 0 1.487689 5.941769 7.167865 41 1 0 1.940032 8.476317 2.378072 42 1 0 0.523896 10.870662 -0.869993 43 1 0 -1.342563 11.711128 0.596727 44 1 0 -0.908176 10.830490 5.204897 45 1 0 0.196282 9.918735 6.241035 46 1 0 -0.403625 6.452333 3.719983 47 1 0 -2.170077 6.510797 3.625975 48 1 0 -1.192578 7.383741 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380448 3.412003 5.618821 3.010003 0.000000 6 N 6.194135 4.680238 5.743146 3.117283 1.348515 7 N 7.487575 4.514549 5.759475 4.810688 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520610 9 N 9.329093 12.572128 13.229077 9.013391 10.429982 10 C 7.358575 5.143793 5.794800 4.235356 2.076258 11 C 6.300197 3.299494 5.625365 4.132670 1.343207 12 C 3.965933 2.906499 5.891333 2.415213 1.441611 13 C 3.993317 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753544 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299315 17 C 1.712331 6.238648 9.477069 4.996605 5.948144 18 C 2.538659 6.272749 8.765814 4.104598 5.463181 19 C 8.172584 11.461552 12.321226 7.984616 9.424874 20 C 3.975885 7.546079 9.495909 4.779375 6.238431 21 C 4.689342 8.627294 10.862462 6.113700 7.256323 22 C 6.060637 9.843568 11.676120 6.991430 8.191950 23 C 6.749771 10.109497 11.267709 6.776659 8.243656 24 C 6.283675 9.210387 9.958325 5.604145 7.365448 25 C 4.971441 7.900728 9.000711 4.471132 6.314673 26 C 5.202100 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376241 31 C 5.526337 1.356436 4.054412 3.668097 3.342684 32 H 8.275943 6.190909 6.186516 4.912999 3.114369 33 H 6.216880 2.662088 5.861937 4.670022 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127748 10.550511 6.053838 6.848229 37 H 4.411790 8.640060 11.384270 6.627773 7.495400 38 H 6.754910 10.700270 12.727183 8.017044 9.046883 39 H 7.106425 9.650911 9.805289 5.772695 7.688364 40 H 4.913499 7.290516 7.981950 3.597338 5.786101 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263174 2.557091 4.498704 5.743642 5.029680 44 H 3.697298 2.322254 6.405754 3.345379 2.051825 45 H 3.621520 3.890921 6.706739 2.572183 2.056182 46 H 4.225622 4.805106 5.412152 2.562963 5.210229 47 H 3.540009 4.577394 6.403266 3.901180 5.932553 48 H 4.648213 3.725872 4.679934 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798353 12.007627 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852403 0.000000 11 C 2.201777 1.317803 5.759598 11.722073 2.082169 12 C 2.438614 3.586647 3.289186 9.914127 3.466210 13 C 3.203349 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694655 6.888339 3.133740 10.287091 6.728804 16 C 4.966559 6.461944 1.301183 8.865993 6.184524 17 C 6.451657 8.094539 2.300774 7.744592 7.705962 18 C 5.729321 7.612616 1.376286 6.844229 7.034461 19 C 8.872496 11.090201 6.465630 1.159209 9.981153 20 C 6.207567 8.282582 2.455603 5.378171 7.503030 21 C 7.206891 9.241011 3.728764 4.819448 8.460174 22 C 7.951053 10.066768 4.867130 3.501042 9.159481 23 C 7.819177 10.030269 5.070980 2.586522 8.998854 24 C 6.908315 9.155508 4.228859 3.502371 8.104494 25 C 6.045081 8.245812 2.849542 4.821491 7.312976 26 C 3.636333 4.166633 4.412749 11.318214 4.269687 27 C 4.016410 4.537237 5.171993 11.535198 4.479397 28 C 4.982674 4.959587 6.514443 12.860446 5.139806 29 C 5.572326 5.073729 7.181166 13.918531 5.593807 30 C 5.301350 4.735019 6.659632 13.747454 5.421051 31 C 4.384418 4.269170 5.337223 12.509208 4.779871 32 H 2.094159 2.144465 6.873709 10.875416 1.077325 33 H 3.224622 2.146377 6.090484 12.474180 3.139906 34 H 3.481428 5.398647 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338286 8.952397 3.340273 7.704739 8.571355 37 H 7.595519 9.492420 4.074236 5.620216 8.828974 38 H 8.815959 10.882585 5.825163 3.481569 9.991914 39 H 7.093753 9.352290 4.862516 3.484591 8.224066 40 H 5.512584 7.697346 2.492323 5.633413 6.774026 41 H 3.963617 4.904608 4.925248 10.761258 4.543015 42 H 6.484299 5.760043 8.249715 14.926872 6.360829 43 H 6.056525 5.208414 7.413728 14.635996 6.081450 44 H 3.281913 3.901859 3.765100 10.638833 4.106363 45 H 2.611303 4.194431 2.693100 8.934759 3.809269 46 H 5.622743 7.068570 2.925820 9.532198 6.708465 47 H 6.654620 7.842655 3.442574 10.482850 7.720390 48 H 5.887553 6.796171 4.133659 11.228718 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056043 4.643749 4.773395 3.903998 4.683944 18 C 6.702851 4.263111 4.240455 3.656937 4.326850 19 C 10.731134 8.839316 8.886179 8.882824 9.191940 20 C 7.543387 5.242828 5.252543 4.913264 5.438676 21 C 8.524903 6.305159 6.508574 6.130834 6.726969 22 C 9.479861 7.377957 7.568576 7.321299 7.830571 23 C 9.563697 7.550764 7.589127 7.509244 7.869091 24 C 8.702496 6.692979 6.547920 6.559342 6.807012 25 C 7.656918 5.492816 5.293723 5.201152 5.506802 26 C 3.283848 2.527462 1.516873 2.516005 3.004834 27 C 4.009350 3.634206 2.525313 3.555684 3.569902 28 C 4.590941 4.769948 3.793247 4.696683 4.574078 29 C 4.608498 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694076 4.707775 5.892528 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922103 5.584496 5.823324 4.937121 5.689499 37 H 8.696078 6.479487 6.811928 6.305564 7.012098 38 H 10.303425 8.248518 8.534337 8.253697 8.807561 39 H 9.009700 7.140854 6.878935 7.027151 7.141840 40 H 7.118782 4.990465 4.561771 4.567497 4.733070 41 H 4.512765 3.891164 2.721137 3.781801 3.657693 42 H 5.431869 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265299 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745111 29 C 6.522276 8.910681 8.509507 12.907531 9.521502 30 C 5.827669 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779371 6.559883 11.431731 7.715896 32 H 7.053434 8.487894 7.718807 10.087106 8.021644 33 H 5.477093 7.190427 7.022123 11.446155 8.014733 34 H 2.480547 4.225112 3.214554 7.094111 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812464 6.928053 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046101 4.663361 4.600723 9.539940 5.745624 45 H 2.628579 3.926650 3.452489 7.857420 4.313118 46 H 2.745295 4.784963 4.142600 8.473580 5.016045 47 H 2.699471 4.527526 4.395827 9.379238 5.559909 48 H 3.427649 5.714222 5.375811 10.151172 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055595 9.005372 7.893691 6.682496 27 C 8.709641 9.623438 9.377886 8.150415 7.057278 28 C 10.086561 11.005058 10.741860 9.496087 8.423460 29 C 10.820809 11.836198 11.701159 10.515106 9.365096 30 C 10.277850 11.387050 11.412436 10.324434 9.092508 31 C 8.921396 10.049843 10.130364 9.091869 7.832091 32 H 8.938093 9.501652 9.225496 8.337938 7.698465 33 H 8.978840 10.029898 10.219507 9.387451 8.259650 34 H 5.154787 6.032430 5.850374 4.711608 3.528604 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291201 9.093167 8.715185 7.431275 6.435702 42 H 11.895521 12.902294 12.741570 11.536104 10.405667 43 H 10.987075 12.146547 12.256958 11.219069 9.957271 44 H 6.704990 7.876262 8.210060 7.452349 6.204467 45 H 5.303678 6.351527 6.569738 5.802736 4.636783 46 H 6.366114 7.340959 7.213163 6.059867 4.840185 47 H 6.751261 7.895272 8.042106 7.079199 5.778757 48 H 7.782361 8.869581 8.853198 7.735892 6.466302 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153259 5.736265 6.288628 6.283300 33 H 3.376229 4.281187 4.708274 4.423113 3.540911 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937288 9.110480 37 H 8.322767 9.153665 10.512751 11.131986 10.466608 38 H 10.034776 10.649468 12.031929 12.830862 12.333498 39 H 8.112812 8.187439 9.485104 10.598491 10.547788 40 H 5.856734 6.111275 7.459376 8.456317 8.280009 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739180 0.000000 33 H 2.919813 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760876 9.333921 8.027177 5.261095 5.198825 37 H 9.092230 9.379498 9.047697 5.700483 6.826214 38 H 10.981850 10.316918 10.832706 7.061361 8.935766 39 H 9.387665 8.350531 9.762165 4.972648 8.039954 40 H 7.076337 7.173813 7.733730 2.705613 5.586094 41 H 3.358089 5.071136 4.978617 3.152771 4.414233 42 H 3.376666 6.974638 5.196619 6.903841 5.945103 43 H 2.129151 6.963906 3.774044 6.532880 4.527394 44 H 2.968443 5.152021 2.547918 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254259 46 H 4.352828 7.437200 6.381840 2.560851 3.053911 47 H 4.501097 8.582599 6.690336 3.847681 2.510264 48 H 3.199827 7.603753 5.766095 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846337 10.142956 7.364179 5.437891 42 H 10.992448 12.210107 13.901702 11.580876 9.477871 43 H 9.605449 11.090984 13.059176 11.496338 9.191065 44 H 5.524090 6.711349 8.681660 7.993089 5.787314 45 H 4.824056 5.490439 7.199771 6.328483 4.282873 46 H 5.802481 6.807021 8.362270 6.283852 3.965556 47 H 5.430539 6.941648 8.820986 7.491676 5.123282 48 H 6.718707 8.074664 9.859145 7.989119 5.622504 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187992 4.650570 4.327994 47 H 4.723719 6.817598 6.074913 4.769186 4.904308 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190350905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791923842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 -0.000000031 0.000003809 0.000001190 2 9 0.000002250 0.000003250 0.000001481 3 9 -0.000001358 -0.000001133 -0.000000681 4 8 -0.000000686 -0.000000851 -0.000000404 5 7 0.000003198 -0.000000795 0.000000351 6 7 0.000003187 -0.000002663 -0.000000164 7 7 0.000005282 -0.000002065 0.000000451 8 7 -0.000001116 0.000000782 0.000000056 9 7 -0.000003126 -0.000005855 -0.000002512 10 6 0.000004472 -0.000003073 -0.000000215 11 6 0.000004589 -0.000000592 0.000000866 12 6 0.000002204 0.000000412 0.000000571 13 6 0.000000305 0.000000782 0.000000247 14 6 -0.000000691 0.000002328 0.000000593 15 6 -0.000002651 0.000002554 0.000000271 16 6 -0.000000690 0.000002194 0.000000497 17 6 -0.000000332 0.000002501 0.000000719 18 6 -0.000000990 0.000000917 0.000000196 19 6 -0.000002554 -0.000004856 -0.000001904 20 6 -0.000001430 -0.000000494 -0.000000493 21 6 -0.000000970 -0.000000537 -0.000000418 22 6 -0.000001555 -0.000001845 -0.000000850 23 6 -0.000002408 -0.000003233 -0.000001532 24 6 -0.000002686 -0.000003277 -0.000001769 25 6 -0.000002359 -0.000001875 -0.000001072 26 6 0.000000185 0.000000974 0.000000363 27 6 -0.000000628 -0.000000233 -0.000000113 28 6 -0.000000577 0.000000054 -0.000000169 29 6 0.000000369 0.000001315 0.000000511 30 6 0.000001354 0.000002352 0.000001140 31 6 0.000001424 0.000002089 0.000000888 32 1 0.000004645 -0.000004640 -0.000000531 33 1 0.000004915 0.000000755 0.000001263 34 1 -0.000000884 -0.000000831 -0.000000446 35 1 0.000000032 0.000003442 0.000001118 36 1 -0.000000222 0.000003017 0.000000904 37 1 -0.000000302 0.000000534 0.000000118 38 1 -0.000001080 -0.000001907 -0.000000820 39 1 -0.000003347 -0.000004402 -0.000002082 40 1 -0.000002600 -0.000001922 -0.000001134 41 1 -0.000001288 -0.000001292 -0.000000668 42 1 0.000000432 0.000001405 0.000000546 43 1 0.000002119 0.000003426 0.000001515 44 1 0.000002915 0.000001644 0.000001120 45 1 0.000002111 -0.000000012 0.000000405 46 1 -0.000003382 0.000001404 -0.000000243 47 1 -0.000003342 0.000003690 0.000000497 48 1 -0.000002704 0.000002749 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000046 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= -2.91D-11 DEPred=-2.31D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.82480062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14807 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 -0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22898 0.00000 0.00000 -0.00002 -0.00002 1.22896 D6 -0.86698 -0.00000 0.00000 -0.00002 -0.00002 -0.86700 D7 -2.94914 0.00000 0.00000 -0.00002 -0.00002 -2.94916 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 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-0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.578808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901583 8.100641 6.703094 2 9 0 -1.707122 11.026000 3.033223 3 9 0 2.316880 9.183279 -0.078988 4 8 0 1.179261 8.317507 4.484294 5 7 0 1.080600 11.284193 4.983506 6 7 0 2.362000 11.070250 5.345079 7 7 0 2.167776 13.017897 4.215793 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572296 4.011998 12.032624 10 6 0 2.969841 12.136968 4.863547 11 6 0 0.986163 12.441969 4.309087 12 6 0 0.046466 10.312746 5.238653 13 6 0 0.063910 9.133618 4.236204 14 6 0 -1.255970 8.316075 4.393499 15 6 0 -1.256792 7.085944 3.485344 16 6 0 -1.425141 7.892682 5.822005 17 6 0 -2.169929 7.374417 8.070339 18 6 0 -0.876128 7.028271 7.795041 19 6 0 2.818164 4.523590 11.316158 20 6 0 0.069862 6.386681 8.713200 21 6 0 -0.204486 6.282011 10.080692 22 6 0 0.690270 5.670389 10.936741 23 6 0 1.888764 5.153227 10.434683 24 6 0 2.176297 5.255996 9.071160 25 6 0 1.271793 5.867331 8.223135 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219455 9.178801 1.991237 28 6 0 1.313075 9.636227 0.689982 29 6 0 0.414731 10.538089 0.151309 30 6 0 -0.614913 11.000294 0.959083 31 6 0 -0.705580 10.541023 2.257575 32 1 0 4.028963 12.287385 4.991077 33 1 0 0.050769 12.814656 3.926120 34 1 0 1.005182 7.864167 5.326159 35 1 0 -2.084650 8.969957 4.122712 36 1 0 -2.727107 7.230678 8.979654 37 1 0 -1.118536 6.693032 10.485056 38 1 0 0.472139 5.595886 11.992042 39 1 0 3.102260 4.855809 8.684574 40 1 0 1.487753 5.941884 7.167897 41 1 0 1.940009 8.476292 2.378041 42 1 0 0.523880 10.870696 -0.869984 43 1 0 -1.342553 11.711174 0.596763 44 1 0 -0.908143 10.830474 5.204921 45 1 0 0.196324 9.918701 6.241034 46 1 0 -0.403666 6.452329 3.719952 47 1 0 -2.170118 6.510819 3.625963 48 1 0 -1.192618 7.383762 2.440332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842769 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650096 4.215773 4.781975 0.000000 5 N 5.380499 3.411988 5.618815 3.010012 0.000000 6 N 6.194198 4.680212 5.743101 3.117276 1.348515 7 N 7.487622 4.514528 5.759485 4.810708 2.185650 8 N 2.551247 5.224989 7.395859 2.800231 4.520592 9 N 9.329094 12.572100 13.229111 9.013396 10.429930 10 C 7.358633 5.143765 5.794764 4.235361 2.076258 11 C 6.300236 3.299482 5.625396 4.132695 1.343207 12 C 3.965979 2.906496 5.891331 2.415214 1.441612 13 C 3.993336 2.857415 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436923 3.823270 15 C 3.753513 3.991397 5.465748 2.906718 5.033209 16 C 1.731891 4.204104 7.105637 2.958523 4.299322 17 C 1.712331 6.238652 9.477076 4.996620 5.948179 18 C 2.538659 6.272742 8.765826 4.104607 5.463185 19 C 8.172585 11.461525 12.321256 7.984621 9.424828 20 C 3.975885 7.546064 9.495926 4.779382 6.238416 21 C 4.689340 8.627291 10.862492 6.113727 7.256347 22 C 6.060635 9.843559 11.676153 6.991453 8.191957 23 C 6.749772 10.109474 11.267736 6.776665 8.243616 24 C 6.283678 9.210351 9.958339 5.604130 7.365367 25 C 4.971444 7.900694 9.000720 4.471113 6.314598 26 C 5.202111 2.364523 3.614915 2.348164 2.873057 27 C 6.351927 3.614240 2.343116 2.637949 3.661370 28 C 7.501925 4.067412 1.343168 4.019171 4.604801 29 C 7.737246 3.611889 2.346640 4.928514 4.934591 30 C 6.828654 2.344278 3.602020 4.779490 4.376225 31 C 5.526350 1.356436 4.054412 3.668096 3.342670 32 H 8.276007 6.190877 6.186459 4.912999 3.114369 33 H 6.216905 2.662093 5.862000 4.670053 2.126248 34 H 4.149058 4.755137 5.716312 0.971883 3.437976 35 H 2.842791 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127753 10.550518 6.053855 6.848271 37 H 4.411786 8.640073 11.384307 6.627815 7.495466 38 H 6.754906 10.700268 12.727223 8.017076 9.046913 39 H 7.106429 9.650864 9.805297 5.772663 7.688247 40 H 4.913506 7.290472 7.981945 3.597288 5.785984 41 H 6.502938 4.497981 2.584348 2.245050 3.925728 42 H 8.761193 4.498501 2.586098 5.967964 5.894426 43 H 7.263182 2.557091 4.498704 5.743642 5.029662 44 H 3.697339 2.322255 6.405757 3.345379 2.051824 45 H 3.621583 3.890921 6.706735 2.572182 2.056184 46 H 4.225595 4.805107 5.412153 2.562961 5.210233 47 H 3.539959 4.577397 6.403268 3.901179 5.932554 48 H 4.648184 3.725873 4.679937 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683927 0.000000 9 N 9.798316 12.007571 7.607378 0.000000 10 C 1.318799 1.356072 6.144566 10.852362 0.000000 11 C 2.201777 1.317803 5.759579 11.722010 2.082169 12 C 2.438614 3.586648 3.289162 9.914079 3.466210 13 C 3.203337 4.417498 2.956317 9.966140 4.225885 14 C 4.645502 5.818999 2.463982 10.009668 5.716436 15 C 5.694643 6.888344 3.133763 10.287140 6.728797 16 C 4.966571 6.461950 1.301182 8.865996 6.184534 17 C 6.451713 8.094571 2.300774 7.744593 7.706014 18 C 5.729344 7.612620 1.376286 6.844231 7.034480 19 C 8.872464 11.090151 6.465634 1.159209 9.981118 20 C 6.207572 8.282568 2.455604 5.378173 7.503033 21 C 7.206948 9.241040 3.728767 4.819448 8.460228 22 C 7.951092 10.066779 4.867133 3.501042 9.159518 23 C 7.819154 10.030228 5.070983 2.586523 8.998829 24 C 6.908235 9.155423 4.228860 3.502373 8.104412 25 C 6.045008 8.245736 2.849542 4.821492 7.312902 26 C 3.636301 4.166635 4.412747 11.318212 4.269664 27 C 4.016372 4.537248 5.171998 11.535214 4.479371 28 C 4.982629 4.959591 6.514448 12.860465 5.139769 29 C 5.572280 5.073721 7.181168 13.918540 5.593764 30 C 5.301309 4.735002 6.659629 13.747448 5.421009 31 C 4.384383 4.269156 5.337217 12.509196 4.779838 32 H 2.094159 2.144465 6.873705 10.875384 1.077325 33 H 3.224622 2.146377 6.090460 12.474107 3.139906 34 H 3.481419 5.398654 1.973877 8.148985 4.725539 35 H 5.067357 5.871764 3.315075 10.915544 6.010547 36 H 7.338355 8.952438 3.340273 7.704739 8.571419 37 H 7.595626 9.492493 4.074241 5.620215 8.829078 38 H 8.816028 10.882623 5.825167 3.481569 9.991982 39 H 7.093623 9.352163 4.862516 3.484593 8.223932 40 H 5.512451 7.697228 2.492322 5.633414 6.773897 41 H 3.963585 4.904629 4.925256 10.761285 4.542999 42 H 6.484251 5.760034 8.249718 14.926885 6.360782 43 H 6.056485 5.208389 7.413723 14.635983 6.081406 44 H 3.281916 3.901855 3.765068 10.638773 4.106363 45 H 2.611313 4.194430 2.693073 8.934699 3.809275 46 H 5.622734 7.068582 2.925852 9.532261 6.708463 47 H 6.654612 7.842658 3.442601 10.482909 7.720385 48 H 5.887534 6.796175 4.133679 11.228770 6.766905 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435266 1.547756 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864845 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891822 2.504388 1.499503 2.477731 17 C 7.056063 4.643774 4.773407 3.903997 4.683932 18 C 6.702845 4.263106 4.240457 3.656939 4.326861 19 C 10.731076 8.839271 8.886171 8.882833 9.191985 20 C 7.543363 5.242805 5.252541 4.913268 5.438700 21 C 8.524913 6.305168 6.508589 6.130839 6.726981 22 C 9.479855 7.377952 7.568585 7.321306 7.830592 23 C 9.563649 7.550724 7.589120 7.509251 7.869131 24 C 8.702412 6.692908 6.547895 6.559349 6.807067 25 C 7.656841 5.492747 5.293697 5.201157 5.506852 26 C 3.283867 2.527461 1.516873 2.516005 3.004835 27 C 4.009379 3.634205 2.525313 3.555684 3.569903 28 C 4.590968 4.769946 3.793247 4.696683 4.574080 29 C 4.608516 5.105631 4.333819 5.071959 5.082035 30 C 3.983015 4.384617 3.832076 4.405814 4.702780 31 C 3.268684 3.082938 2.547131 3.132969 3.707941 32 H 3.122121 4.452054 5.122278 6.637689 7.567128 33 H 1.077275 2.825299 3.694098 4.707785 5.892549 34 H 4.689463 2.631033 1.919766 2.487345 3.018404 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922129 5.584526 5.823338 4.937119 5.689483 37 H 8.696127 6.479530 6.811959 6.305571 7.012095 38 H 10.303440 8.248529 8.534355 8.253704 8.807575 39 H 9.009583 7.140758 6.878897 7.027157 7.141907 40 H 7.118673 4.990364 4.561724 4.567503 4.733139 41 H 4.512799 3.891165 2.721138 3.781801 3.657693 42 H 5.431886 6.152615 5.413148 6.115407 6.038544 43 H 4.442785 5.043027 4.676266 5.094056 5.453807 44 H 2.643450 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157135 2.844460 4.210687 46 H 6.176933 4.172756 2.770281 2.157229 1.088271 47 H 6.753319 4.687074 3.498907 2.164192 1.088442 48 H 5.815909 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716356 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466134 4.218965 0.000000 21 C 4.713881 3.016262 2.496438 3.708751 1.398663 22 C 5.964401 4.393257 3.764004 2.446843 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447127 2.417365 25 C 4.140160 3.760333 2.478833 3.709946 1.398043 26 C 3.835227 6.192209 5.724859 10.265297 6.738288 27 C 4.829365 7.190216 6.534553 10.544241 7.369008 28 C 6.072515 8.468576 7.878827 11.887808 8.745121 29 C 6.522277 8.910686 8.509511 12.907539 9.521507 30 C 5.827669 8.132345 7.910469 12.688685 9.048794 31 C 4.498515 6.779377 6.559882 11.431719 7.715890 32 H 7.053446 8.487955 7.718835 10.087081 8.021658 33 H 5.477090 7.190428 7.022104 11.446087 8.014696 34 H 2.480554 4.225129 3.214566 7.094114 3.811802 35 H 2.117326 4.258730 4.326277 9.775144 5.691029 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720399 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396762 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755262 4.030532 2.676094 4.581443 2.143879 41 H 4.850332 7.106896 6.274654 9.812489 6.928070 42 H 7.579575 9.970454 9.581592 13.930239 10.590086 43 H 6.472314 8.680228 8.600136 13.560176 9.809265 44 H 3.046096 4.663374 4.600706 9.539883 5.745590 45 H 2.628590 3.926689 3.452488 7.857363 4.313091 46 H 2.745296 4.784955 4.142618 8.473640 5.016080 47 H 2.699470 4.527503 4.395837 9.379293 5.559937 48 H 3.427649 5.714210 5.375821 10.151219 6.475870 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015845 9.055607 9.005370 7.893676 6.682480 27 C 8.709665 9.623463 9.377899 8.150414 7.057274 28 C 10.086584 11.005082 10.741876 9.496090 8.423459 29 C 10.820826 11.836215 11.701166 10.515102 9.365090 30 C 10.277859 11.387057 11.412431 10.324418 9.092492 31 C 8.921403 10.049846 10.130354 9.091847 7.832069 32 H 8.938165 9.501707 9.225482 8.337859 7.698395 33 H 8.978828 10.029871 10.219448 9.387367 8.259574 34 H 5.154813 6.032451 5.850378 4.711592 3.528584 35 H 6.801293 8.063394 8.378330 7.512411 6.140477 36 H 2.911335 4.235936 5.266799 5.286881 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291233 9.093200 8.715208 7.431284 6.435706 42 H 11.895539 12.902311 12.741579 11.536103 10.405664 43 H 10.987079 12.146547 12.256947 11.219048 9.957251 44 H 6.704982 7.876240 8.210008 7.452274 6.204395 45 H 5.303690 6.351519 6.569687 5.802648 4.636696 46 H 6.366136 7.340993 7.213218 6.059938 4.840252 47 H 6.751266 7.895291 8.042154 7.079271 5.778825 48 H 7.782374 8.869604 8.853239 7.735946 6.466350 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153479 5.153219 5.736210 6.288567 6.283245 33 H 3.376271 4.281243 4.708334 4.423169 3.540954 34 H 3.182159 3.591083 4.972839 5.854705 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235184 8.258844 9.530393 9.937292 9.110484 37 H 8.322796 9.153699 10.512783 11.132013 10.466629 38 H 10.034796 10.649500 12.031961 12.830885 12.333511 39 H 8.112784 8.187428 9.485098 10.598478 10.547763 40 H 5.856700 6.111254 7.459361 8.456299 8.279982 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895261 4.193144 5.171529 5.232063 4.259339 45 H 3.444130 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664251 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739139 0.000000 33 H 2.919848 4.151888 0.000000 34 H 4.416840 5.368462 5.232432 0.000000 35 H 2.801575 7.009683 4.402315 3.495443 0.000000 36 H 7.760883 9.333998 8.027179 5.261113 5.198819 37 H 9.092251 9.379624 9.047718 5.700523 6.826213 38 H 10.981860 10.317009 10.832695 7.061390 8.935764 39 H 9.387632 8.350391 9.762056 4.972616 8.039953 40 H 7.076303 7.173680 7.733630 2.705559 5.586093 41 H 3.358089 5.071106 4.978672 3.152776 4.414233 42 H 3.376666 6.974572 5.196674 6.903843 5.945103 43 H 2.129151 6.963850 3.774075 6.532879 4.527394 44 H 2.968445 5.152022 2.547905 3.531924 2.452931 45 H 4.131424 4.675702 3.710333 2.390054 3.254265 46 H 4.352829 7.437193 6.381866 2.560868 3.053911 47 H 4.501100 8.582590 6.690351 3.847694 2.510264 48 H 3.199829 7.603732 5.766124 3.659114 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267775 0.000000 38 H 4.688518 2.450506 0.000000 39 H 6.301476 4.942899 4.290058 0.000000 40 H 4.765343 4.284916 4.942019 2.467084 0.000000 41 H 8.180147 8.846378 10.142997 7.364176 5.437875 42 H 10.992452 12.210133 13.901726 11.580868 9.477857 43 H 9.605451 11.091000 13.059182 11.496308 9.191036 44 H 5.524108 6.711373 8.681653 7.992994 5.787219 45 H 4.824101 5.490493 7.199784 6.328367 4.282749 46 H 5.802470 6.807026 8.362296 6.283937 3.965646 47 H 5.430510 6.941628 8.820992 7.491768 5.123378 48 H 6.718691 8.074663 9.859162 7.989186 5.622568 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181933 6.118734 1.767684 0.000000 46 H 3.374902 6.438154 6.187994 4.650568 4.327999 47 H 4.723720 6.817601 6.074916 4.769183 4.904315 48 H 3.318261 5.105220 4.706137 4.427607 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191289588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792862576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000022 -0.000022 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000063 0.000004078 0.000001376 2 9 0.000002131 0.000003276 0.000001552 3 9 -0.000001709 -0.000000983 -0.000000438 4 8 -0.000000481 -0.000000827 -0.000000349 5 7 0.000003184 -0.000001015 0.000001041 6 7 0.000003426 -0.000002591 -0.000000557 7 7 0.000005072 -0.000002023 0.000000648 8 7 -0.000000901 0.000000793 -0.000000153 9 7 -0.000003067 -0.000005928 -0.000002535 10 6 0.000004290 -0.000003171 0.000000063 11 6 0.000004728 -0.000000771 -0.000000047 12 6 0.000002347 0.000000776 0.000000701 13 6 0.000000123 0.000000405 0.000000539 14 6 -0.000000569 0.000002451 0.000000582 15 6 -0.000002764 0.000002506 0.000000201 16 6 -0.000000983 0.000002053 0.000000701 17 6 -0.000000638 0.000002491 0.000000746 18 6 -0.000000971 0.000001098 0.000000006 19 6 -0.000003082 -0.000004476 -0.000002250 20 6 -0.000001465 -0.000000537 -0.000000354 21 6 -0.000001021 -0.000000473 -0.000000126 22 6 -0.000001463 -0.000001871 -0.000000920 23 6 -0.000001968 -0.000003468 -0.000001486 24 6 -0.000002838 -0.000003281 -0.000001567 25 6 -0.000001950 -0.000002146 -0.000001138 26 6 0.000000725 0.000000645 0.000000307 27 6 -0.000000497 -0.000000314 -0.000000222 28 6 -0.000000198 -0.000000160 -0.000000393 29 6 0.000000535 0.000001197 0.000000546 30 6 0.000001214 0.000002544 0.000000962 31 6 0.000000976 0.000002368 0.000000854 32 1 0.000004663 -0.000004660 -0.000000491 33 1 0.000004888 0.000000936 0.000001229 34 1 -0.000000974 -0.000000772 -0.000000532 35 1 0.000000019 0.000003425 0.000001054 36 1 -0.000000226 0.000002914 0.000000930 37 1 -0.000000257 0.000000567 0.000000101 38 1 -0.000001118 -0.000001863 -0.000000781 39 1 -0.000003415 -0.000004398 -0.000002105 40 1 -0.000002636 -0.000001932 -0.000001171 41 1 -0.000001424 -0.000001163 -0.000000619 42 1 0.000000454 0.000001417 0.000000483 43 1 0.000002081 0.000003433 0.000001533 44 1 0.000002805 0.000001652 0.000001151 45 1 0.000002102 -0.000000120 0.000000415 46 1 -0.000003310 0.000001417 -0.000000231 47 1 -0.000003259 0.000003790 0.000000522 48 1 -0.000002641 0.000002709 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005928 RMS 0.000002048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000100 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= 6.05D-11 DEPred=-2.58D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.57687812D-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: 0.34552 0.65448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 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 0.000034 0.000004 NO Predicted change in Energy=-5.247357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100680 6.703111 2 9 0 -1.707135 11.025985 3.033203 3 9 0 2.316901 9.183277 -0.078972 4 8 0 1.179267 8.317532 4.484311 5 7 0 1.080579 11.284213 4.983508 6 7 0 2.361973 11.070287 5.345115 7 7 0 2.167760 13.017910 4.215786 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011943 12.032596 10 6 0 2.969816 12.137001 4.863577 11 6 0 0.986150 12.441974 4.309062 12 6 0 0.046447 10.312763 5.238650 13 6 0 0.063908 9.133629 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256770 7.085937 3.485355 16 6 0 -1.425138 7.892690 5.822009 17 6 0 -2.169915 7.374450 8.070353 18 6 0 -0.876122 7.028283 7.795046 19 6 0 2.818158 4.523548 11.316137 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204461 6.282042 10.080698 22 6 0 0.690292 5.670406 10.936741 23 6 0 1.888761 5.153199 10.434668 24 6 0 2.176273 5.255936 9.071138 25 6 0 1.271771 5.867285 8.223120 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991248 28 6 0 1.313088 9.636223 0.689989 29 6 0 0.414738 10.538072 0.151304 30 6 0 -0.614915 11.000273 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028934 12.287430 4.991130 33 1 0 0.050762 12.814646 3.926065 34 1 0 1.005183 7.864186 5.326172 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727088 7.230721 8.979672 37 1 0 -1.118490 6.693099 10.485072 38 1 0 0.472179 5.595927 11.992046 39 1 0 3.102217 4.855715 8.684542 40 1 0 1.487713 5.941814 7.167877 41 1 0 1.940023 8.476307 2.378062 42 1 0 0.523890 10.870672 -0.869990 43 1 0 -1.342559 11.711144 0.596739 44 1 0 -0.908164 10.830485 5.204906 45 1 0 0.196298 9.918724 6.241035 46 1 0 -0.403639 6.452332 3.719973 47 1 0 -2.170091 6.510805 3.625972 48 1 0 -1.192592 7.383748 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380466 3.411997 5.618819 3.010006 0.000000 6 N 6.194157 4.680229 5.743131 3.117280 1.348515 7 N 7.487591 4.514541 5.759479 4.810694 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572118 13.229088 9.013392 10.429964 10 C 7.358595 5.143783 5.794789 4.235358 2.076258 11 C 6.300211 3.299489 5.625375 4.132678 1.343207 12 C 3.965949 2.906498 5.891333 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753534 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238650 9.477071 4.996611 5.948157 18 C 2.538659 6.272747 8.765818 4.104601 5.463183 19 C 8.172585 11.461542 12.321235 7.984617 9.424859 20 C 3.975885 7.546074 9.495914 4.779377 6.238427 21 C 4.689342 8.627294 10.862473 6.113711 7.256334 22 C 6.060636 9.843566 11.676132 6.991439 8.191955 23 C 6.749772 10.109489 11.267718 6.776661 8.243643 24 C 6.283676 9.210373 9.958328 5.604139 7.365418 25 C 4.971442 7.900715 9.000712 4.471124 6.314646 26 C 5.202104 2.364523 3.614915 2.348164 2.873061 27 C 6.351923 3.614240 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737243 3.611890 2.346640 4.928514 4.934599 30 C 6.828649 2.344278 3.602020 4.779490 4.376235 31 C 5.526342 1.356436 4.054412 3.668096 3.342679 32 H 8.275966 6.190898 6.186498 4.912999 3.114369 33 H 6.216889 2.662089 5.861958 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842793 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127750 10.550513 6.053844 6.848245 37 H 4.411789 8.640067 11.384284 6.627790 7.495428 38 H 6.754909 10.700271 12.727198 8.017056 9.046898 39 H 7.106427 9.650893 9.805290 5.772682 7.688320 40 H 4.913501 7.290499 7.981945 3.597318 5.786057 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894435 43 H 7.263177 2.557091 4.498704 5.743642 5.029673 44 H 3.697312 2.322255 6.405755 3.345379 2.051825 45 H 3.621542 3.890921 6.706737 2.572182 2.056183 46 H 4.225613 4.805107 5.412151 2.562962 5.210230 47 H 3.539992 4.577396 6.403265 3.901180 5.932553 48 H 4.648204 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798341 12.007608 7.607375 0.000000 10 C 1.318799 1.356071 6.144572 10.852389 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586648 3.289178 9.914110 3.466210 13 C 3.203345 4.417494 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694651 6.888340 3.133748 10.287107 6.728802 16 C 4.966564 6.461946 1.301183 8.865994 6.184528 17 C 6.451678 8.094551 2.300774 7.744593 7.705981 18 C 5.729330 7.612619 1.376286 6.844230 7.034469 19 C 8.872485 11.090185 6.465632 1.159209 9.981142 20 C 6.207570 8.282578 2.455603 5.378172 7.503032 21 C 7.206914 9.241025 3.728765 4.819448 8.460196 22 C 7.951070 10.066775 4.867131 3.501042 9.159497 23 C 7.819170 10.030256 5.070981 2.586523 8.998846 24 C 6.908285 9.155477 4.228859 3.502372 8.104464 25 C 6.045054 8.245784 2.849542 4.821491 7.312949 26 C 3.636322 4.166633 4.412748 11.318213 4.269679 27 C 4.016397 4.537241 5.171994 11.535203 4.479389 28 C 4.982659 4.959588 6.514444 12.860452 5.139794 29 C 5.572310 5.073726 7.181166 13.918533 5.593793 30 C 5.301336 4.735012 6.659631 13.747451 5.421036 31 C 4.384405 4.269164 5.337221 12.509204 4.779860 32 H 2.094159 2.144465 6.873708 10.875405 1.077325 33 H 3.224622 2.146377 6.090476 12.474156 3.139906 34 H 3.481425 5.398650 1.973875 8.148983 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338311 8.952413 3.340273 7.704739 8.571379 37 H 7.595562 9.492451 4.074238 5.620215 8.829016 38 H 8.815988 10.882603 5.825165 3.481569 9.991942 39 H 7.093705 9.352242 4.862516 3.484592 8.224016 40 H 5.512533 7.697301 2.492322 5.633413 6.773977 41 H 3.963606 4.904615 4.925250 10.761266 4.543010 42 H 6.484283 5.760040 8.249715 14.926876 6.360813 43 H 6.056511 5.208404 7.413726 14.635991 6.081434 44 H 3.281914 3.901858 3.765089 10.638812 4.106363 45 H 2.611306 4.194431 2.693091 8.934738 3.809271 46 H 5.622739 7.068574 2.925830 9.532218 6.708464 47 H 6.654617 7.842655 3.442583 10.482869 7.720388 48 H 5.887547 6.796172 4.133666 11.228735 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056051 4.643758 4.773399 3.903998 4.683940 18 C 6.702850 4.263110 4.240456 3.656938 4.326853 19 C 10.731115 8.839301 8.886176 8.882827 9.191954 20 C 7.543380 5.242821 5.252543 4.913265 5.438683 21 C 8.524910 6.305164 6.508581 6.130836 6.726972 22 C 9.479862 7.377957 7.568580 7.321302 7.830577 23 C 9.563682 7.550750 7.589125 7.509246 7.869104 24 C 8.702465 6.692953 6.547910 6.559344 6.807031 25 C 7.656890 5.492791 5.293713 5.201153 5.506819 26 C 3.283853 2.527462 1.516873 2.516005 3.004835 27 C 4.009359 3.634206 2.525313 3.555683 3.569901 28 C 4.590949 4.769948 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637694 7.567136 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689458 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922114 5.584508 5.823329 4.937120 5.689493 37 H 8.696101 6.479506 6.811941 6.305567 7.012096 38 H 10.303435 8.248524 8.534345 8.253700 8.807565 39 H 9.009656 7.140818 6.878920 7.027152 7.141863 40 H 7.118741 4.990427 4.561752 4.567498 4.733094 41 H 4.512776 3.891165 2.721138 3.781800 3.657692 42 H 5.431874 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182342 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709946 1.398044 26 C 3.835226 6.192204 5.724857 10.265298 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072513 8.468572 7.878822 11.887796 8.745114 29 C 6.522276 8.910683 8.509508 12.907533 9.521503 30 C 5.827669 8.132342 7.910469 12.688688 9.048795 31 C 4.498515 6.779373 6.559883 11.431727 7.715894 32 H 7.053439 8.487916 7.718818 10.087098 8.021650 33 H 5.477092 7.190429 7.022117 11.446132 8.014722 34 H 2.480550 4.225118 3.214558 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812472 6.928058 42 H 7.579574 9.970451 9.581589 13.930231 10.590082 43 H 6.472315 8.680227 8.600138 13.560184 9.809270 44 H 3.046099 4.663366 4.600717 9.539920 5.745613 45 H 2.628583 3.926665 3.452490 7.857400 4.313110 46 H 2.745295 4.784960 4.142605 8.473599 5.016056 47 H 2.699471 4.527517 4.395830 9.379256 5.559918 48 H 3.427649 5.714218 5.375814 10.151187 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055600 9.005371 7.893685 6.682489 27 C 8.709650 9.623447 9.377890 8.150413 7.057275 28 C 10.086570 11.005067 10.741865 9.496086 8.423458 29 C 10.820816 11.836205 11.701161 10.515103 9.365092 30 C 10.277854 11.387053 11.412434 10.324428 9.092502 31 C 8.921400 10.049845 10.130360 9.091860 7.832082 32 H 8.938121 9.501675 9.225492 8.337909 7.698439 33 H 8.978839 10.029892 10.219488 9.387421 8.259623 34 H 5.154797 6.032438 5.850376 4.711602 3.528596 35 H 6.801295 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715192 7.431277 6.435702 42 H 11.895528 12.902300 12.741573 11.536103 10.405665 43 H 10.987078 12.146548 12.256954 11.219061 9.957263 44 H 6.704989 7.876256 8.210042 7.452322 6.204441 45 H 5.303685 6.351526 6.569720 5.802704 4.636751 46 H 6.366120 7.340969 7.213180 6.059891 4.840207 47 H 6.751260 7.895277 8.042121 7.079224 5.778780 48 H 7.782365 8.869588 8.853211 7.735910 6.466318 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736247 6.288607 6.283281 33 H 3.376243 4.281206 4.708294 4.423131 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235178 8.258837 9.530389 9.937289 9.110482 37 H 8.322779 9.153678 10.512763 11.131997 10.466617 38 H 10.034784 10.649480 12.031941 12.830872 12.333504 39 H 8.112800 8.187433 9.485100 10.598485 10.547777 40 H 5.856720 6.111265 7.459368 8.456308 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664250 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919824 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760879 9.333949 8.027179 5.261101 5.198823 37 H 9.092239 9.379548 9.047710 5.700498 6.826215 38 H 10.981855 10.316954 10.832707 7.061372 8.935766 39 H 9.387652 8.350478 9.762124 4.972635 8.039953 40 H 7.076323 7.173763 7.733692 2.705591 5.586093 41 H 3.358089 5.071127 4.978635 3.152772 4.414233 42 H 3.376666 6.974616 5.196637 6.903842 5.945102 43 H 2.129151 6.963887 3.774053 6.532879 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452933 45 H 4.131425 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437197 6.381849 2.560856 3.053911 47 H 4.501098 8.582596 6.690341 3.847685 2.510264 48 H 3.199828 7.603746 5.766105 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846352 10.142971 7.364175 5.437882 42 H 10.992450 12.210117 13.901712 11.580871 9.477864 43 H 9.605450 11.090992 13.059180 11.496326 9.191053 44 H 5.524097 6.711360 8.681660 7.993054 5.787278 45 H 4.824073 5.490462 7.199779 6.328440 4.282826 46 H 5.802477 6.807021 8.362277 6.283881 3.965587 47 H 5.430528 6.941639 8.820986 7.491708 5.123316 48 H 6.718702 8.074663 9.859150 7.989141 5.622526 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904310 48 H 3.318258 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190777230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792350171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000018 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3004 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2366 2169. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000136 0.000003864 0.000001249 2 9 0.000002271 0.000003229 0.000001472 3 9 -0.000001389 -0.000001124 -0.000000660 4 8 -0.000000605 -0.000000839 -0.000000416 5 7 0.000003196 -0.000000754 0.000000421 6 7 0.000003244 -0.000002719 -0.000000188 7 7 0.000005170 -0.000002161 0.000000553 8 7 -0.000001034 0.000000734 0.000000195 9 7 -0.000002978 -0.000005954 -0.000002377 10 6 0.000004400 -0.000002996 -0.000000269 11 6 0.000004738 -0.000000544 0.000000719 12 6 0.000002302 0.000000494 0.000000588 13 6 0.000000230 0.000000594 0.000000265 14 6 -0.000000665 0.000002379 0.000000521 15 6 -0.000002679 0.000002566 0.000000276 16 6 -0.000000679 0.000002143 0.000000588 17 6 -0.000000362 0.000002499 0.000000721 18 6 -0.000000901 0.000000956 -0.000000001 19 6 -0.000003191 -0.000004426 -0.000002488 20 6 -0.000001471 -0.000000504 -0.000000394 21 6 -0.000000976 -0.000000518 -0.000000426 22 6 -0.000001303 -0.000001962 -0.000000955 23 6 -0.000002083 -0.000003431 -0.000001339 24 6 -0.000002729 -0.000003315 -0.000001420 25 6 -0.000002305 -0.000001912 -0.000001065 26 6 0.000000238 0.000000961 0.000000346 27 6 -0.000000559 -0.000000289 -0.000000125 28 6 -0.000000497 0.000000014 -0.000000221 29 6 0.000000295 0.000001356 0.000000556 30 6 0.000001346 0.000002358 0.000001153 31 6 0.000001255 0.000002249 0.000000796 32 1 0.000004640 -0.000004661 -0.000000519 33 1 0.000004908 0.000000778 0.000001272 34 1 -0.000000939 -0.000000840 -0.000000417 35 1 0.000000022 0.000003459 0.000001098 36 1 -0.000000220 0.000002998 0.000000894 37 1 -0.000000289 0.000000527 0.000000107 38 1 -0.000001113 -0.000001893 -0.000000845 39 1 -0.000003407 -0.000004361 -0.000002100 40 1 -0.000002608 -0.000001913 -0.000001145 41 1 -0.000001297 -0.000001290 -0.000000649 42 1 0.000000449 0.000001402 0.000000528 43 1 0.000002153 0.000003396 0.000001533 44 1 0.000002824 0.000001665 0.000001116 45 1 0.000002106 -0.000000067 0.000000469 46 1 -0.000003347 0.000001390 -0.000000230 47 1 -0.000003337 0.000003708 0.000000506 48 1 -0.000002689 0.000002755 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005954 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000060 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= -7.87D-11 DEPred=-5.25D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.02646727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64514 0.35486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 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0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.215905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100668 6.703107 2 9 0 -1.707130 11.025991 3.033210 3 9 0 2.316892 9.183275 -0.078978 4 8 0 1.179265 8.317524 4.484307 5 7 0 1.080587 11.284207 4.983507 6 7 0 2.361983 11.070275 5.345101 7 7 0 2.167766 13.017906 4.215786 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572291 4.011962 12.032604 10 6 0 2.969825 12.136990 4.863565 11 6 0 0.986155 12.441972 4.309068 12 6 0 0.046454 10.312758 5.238651 13 6 0 0.063909 9.133626 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256778 7.085941 3.485352 16 6 0 -1.425139 7.892689 5.822009 17 6 0 -2.169921 7.374438 8.070349 18 6 0 -0.876125 7.028279 7.795045 19 6 0 2.818160 4.523562 11.316143 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204472 6.282026 10.080695 22 6 0 0.690282 5.670395 10.936740 23 6 0 1.888762 5.153208 10.434673 24 6 0 2.176283 5.255960 9.071146 25 6 0 1.271780 5.867305 8.223126 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991245 28 6 0 1.313083 9.636222 0.689987 29 6 0 0.414735 10.538076 0.151306 30 6 0 -0.614914 11.000280 0.959074 31 6 0 -0.705582 10.541016 2.257568 32 1 0 4.028944 12.287415 4.991109 33 1 0 0.050765 12.814650 3.926082 34 1 0 1.005182 7.864180 5.326168 35 1 0 -2.084650 8.969952 4.122708 36 1 0 -2.727095 7.230706 8.979666 37 1 0 -1.118510 6.693067 10.485066 38 1 0 0.472161 5.595904 11.992043 39 1 0 3.102235 4.855754 8.684554 40 1 0 1.487730 5.941845 7.167885 41 1 0 1.940017 8.476301 2.378055 42 1 0 0.523886 10.870679 -0.869988 43 1 0 -1.342556 11.711154 0.596747 44 1 0 -0.908156 10.830482 5.204912 45 1 0 0.196308 9.918717 6.241035 46 1 0 -0.403649 6.452332 3.719968 47 1 0 -2.170100 6.510811 3.625970 48 1 0 -1.192601 7.383753 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380478 3.411993 5.618818 3.010008 0.000000 6 N 6.194172 4.680222 5.743121 3.117279 1.348515 7 N 7.487602 4.514535 5.759481 4.810699 2.185649 8 N 2.551247 5.224995 7.395855 2.800231 4.520601 9 N 9.329093 12.572111 13.229094 9.013392 10.429953 10 C 7.358609 5.143776 5.794781 4.235359 2.076258 11 C 6.300220 3.299485 5.625382 4.132683 1.343207 12 C 3.965960 2.906497 5.891333 2.415213 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753527 3.991397 5.465746 2.906718 5.033208 16 C 1.731891 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477073 4.996614 5.948167 18 C 2.538659 6.272746 8.765820 4.104603 5.463185 19 C 8.172584 11.461536 12.321241 7.984618 9.424849 20 C 3.975885 7.546071 9.495918 4.779379 6.238425 21 C 4.689341 8.627295 10.862480 6.113717 7.256343 22 C 6.060635 9.843565 11.676139 6.991444 8.191960 23 C 6.749772 10.109484 11.267723 6.776662 8.243635 24 C 6.283677 9.210365 9.958330 5.604134 7.365399 25 C 4.971443 7.900707 9.000713 4.471119 6.314628 26 C 5.202107 2.364523 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828651 2.344278 3.602020 4.779490 4.376231 31 C 5.526345 1.356436 4.054412 3.668097 3.342675 32 H 8.275981 6.190889 6.186485 4.912999 3.114369 33 H 6.216895 2.662088 5.861972 4.670039 2.126249 34 H 4.149050 4.755138 5.716310 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127753 10.550515 6.053848 6.848256 37 H 4.411788 8.640073 11.384293 6.627800 7.495448 38 H 6.754907 10.700273 12.727207 8.017064 9.046909 39 H 7.106427 9.650881 9.805289 5.772672 7.688291 40 H 4.913503 7.290487 7.981942 3.597304 5.786027 41 H 6.502935 4.497981 2.584349 2.245050 3.925728 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263179 2.557091 4.498704 5.743642 5.029669 44 H 3.697321 2.322256 6.405757 3.345379 2.051825 45 H 3.621558 3.890922 6.706736 2.572182 2.056183 46 H 4.225607 4.805107 5.412151 2.562961 5.210230 47 H 3.539981 4.577396 6.403265 3.901179 5.932553 48 H 4.648197 3.725874 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683934 0.000000 9 N 9.798333 12.007597 7.607375 0.000000 10 C 1.318799 1.356071 6.144571 10.852381 0.000000 11 C 2.201777 1.317803 5.759588 11.722039 2.082169 12 C 2.438614 3.586648 3.289173 9.914099 3.466210 13 C 3.203342 4.417495 2.956320 9.966142 4.225888 14 C 4.645505 5.818997 2.463981 10.009663 5.716438 15 C 5.694648 6.888341 3.133753 10.287117 6.728800 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451692 8.094560 2.300774 7.744592 7.705995 18 C 5.729337 7.612621 1.376286 6.844229 7.034475 19 C 8.872480 11.090175 6.465632 1.159209 9.981135 20 C 6.207573 8.282577 2.455603 5.378172 7.503035 21 C 7.206932 9.241036 3.728766 4.819448 8.460213 22 C 7.951082 10.066782 4.867132 3.501042 9.159510 23 C 7.819166 10.030248 5.070982 2.586522 8.998842 24 C 6.908267 9.155457 4.228859 3.502371 8.104445 25 C 6.045037 8.245766 2.849542 4.821491 7.312931 26 C 3.636314 4.166633 4.412748 11.318211 4.269673 27 C 4.016388 4.537243 5.171995 11.535205 4.479383 28 C 4.982649 4.959589 6.514445 12.860455 5.139785 29 C 5.572299 5.073723 7.181167 13.918534 5.593782 30 C 5.301325 4.735007 6.659630 13.747449 5.421026 31 C 4.384397 4.269160 5.337220 12.509200 4.779851 32 H 2.094159 2.144465 6.873708 10.875400 1.077325 33 H 3.224622 2.146377 6.090471 12.474140 3.139906 34 H 3.481424 5.398652 1.973875 8.148983 4.725541 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338329 8.952425 3.340273 7.704739 8.571396 37 H 7.595592 9.492474 4.074240 5.620215 8.829046 38 H 8.816008 10.882618 5.825166 3.481569 9.991964 39 H 7.093672 9.352211 4.862516 3.484592 8.223983 40 H 5.512500 7.697271 2.492322 5.633412 6.773945 41 H 3.963599 4.904620 4.925252 10.761271 4.543007 42 H 6.484271 5.760036 8.249716 14.926877 6.360801 43 H 6.056501 5.208397 7.413725 14.635987 6.081423 44 H 3.281915 3.901857 3.765082 10.638798 4.106363 45 H 2.611308 4.194431 2.693085 8.934724 3.809273 46 H 5.622737 7.068576 2.925837 9.532231 6.708463 47 H 6.654615 7.842656 3.442588 10.482881 7.720387 48 H 5.887542 6.796172 4.133670 11.228745 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056057 4.643765 4.773403 3.903998 4.683936 18 C 6.702850 4.263110 4.240457 3.656938 4.326855 19 C 10.731103 8.839291 8.886173 8.882828 9.191963 20 C 7.543376 5.242817 5.252542 4.913266 5.438688 21 C 8.524917 6.305169 6.508585 6.130837 6.726974 22 C 9.479865 7.377958 7.568583 7.321303 7.830581 23 C 9.563672 7.550742 7.589123 7.509248 7.869113 24 C 8.702446 6.692936 6.547904 6.559345 6.807043 25 C 7.656872 5.492774 5.293706 5.201154 5.506830 26 C 3.283857 2.527462 1.516873 2.516005 3.004834 27 C 4.009366 3.634206 2.525313 3.555683 3.569901 28 C 4.590955 4.769947 3.793247 4.696683 4.574078 29 C 4.608506 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825300 3.694088 4.707780 5.892539 34 H 4.689461 2.631037 1.919766 2.487342 3.018397 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922122 5.584516 5.823333 4.937120 5.689488 37 H 8.696118 6.479519 6.811950 6.305569 7.012094 38 H 10.303443 8.248530 8.534350 8.253702 8.807567 39 H 9.009627 7.140794 6.878910 7.027153 7.141878 40 H 7.118712 4.990401 4.561739 4.567499 4.733110 41 H 4.512784 3.891165 2.721138 3.781800 3.657691 42 H 5.431876 6.152617 5.413148 6.115407 6.038543 43 H 4.442783 5.043028 4.676267 5.094055 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135217 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176923 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708750 1.398663 22 C 5.964400 4.393258 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829364 7.190213 6.534549 10.544233 7.369003 28 C 6.072514 8.468573 7.878823 11.887799 8.745116 29 C 6.522276 8.910685 8.509509 12.907534 9.521505 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053442 8.487932 7.718826 10.087094 8.021655 33 H 5.477091 7.190431 7.022114 11.446118 8.014715 34 H 2.480551 4.225121 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326278 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720402 2.721641 4.571084 2.155369 38 H 6.851590 5.052075 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581442 2.143879 41 H 4.850330 7.106891 6.274647 9.812476 6.928061 42 H 7.579575 9.970453 9.581590 13.930233 10.590083 43 H 6.472315 8.680228 8.600138 13.560181 9.809269 44 H 3.046098 4.663370 4.600714 9.539907 5.745606 45 H 2.628586 3.926676 3.452491 7.857387 4.313105 46 H 2.745295 4.784957 4.142608 8.473611 5.016063 47 H 2.699470 4.527511 4.395831 9.379267 5.559923 48 H 3.427649 5.714215 5.375816 10.151196 6.475858 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055604 9.005370 7.893680 6.682485 27 C 8.709656 9.623453 9.377892 8.150412 7.057273 28 C 10.086576 11.005073 10.741868 9.496086 8.423457 29 C 10.820820 11.836209 11.701162 10.515101 9.365090 30 C 10.277858 11.387056 11.412433 10.324423 9.092497 31 C 8.921403 10.049847 10.130358 9.091854 7.832077 32 H 8.938142 9.501692 9.225491 8.337890 7.698422 33 H 8.978841 10.029890 10.219476 9.387401 8.259605 34 H 5.154803 6.032443 5.850376 4.711597 3.528590 35 H 6.801295 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266799 5.286880 4.292111 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093186 8.715197 7.431277 6.435701 42 H 11.895533 12.902305 12.741574 11.536101 10.405663 43 H 10.987081 12.146549 12.256952 11.219055 9.957258 44 H 6.704990 7.876253 8.210030 7.452304 6.204424 45 H 5.303691 6.351527 6.569709 5.802683 4.636730 46 H 6.366123 7.340975 7.213192 6.059906 4.840222 47 H 6.751260 7.895279 8.042131 7.079240 5.778795 48 H 7.782367 8.869592 8.853220 7.735921 6.466329 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153493 5.153237 5.736234 6.288592 6.283268 33 H 3.376252 4.281218 4.708308 4.423143 3.540933 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235181 8.258840 9.530390 9.937291 9.110484 37 H 8.322788 9.153687 10.512772 11.132005 10.466624 38 H 10.034790 10.649488 12.031949 12.830878 12.333509 39 H 8.112792 8.187428 9.485096 10.598480 10.547770 40 H 5.856710 6.111258 7.459363 8.456302 8.279989 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079854 44 H 2.895261 4.193144 5.171529 5.232062 4.259339 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739156 0.000000 33 H 2.919831 4.151888 0.000000 34 H 4.416840 5.368465 5.232428 0.000000 35 H 2.801574 7.009687 4.402313 3.495441 0.000000 36 H 7.760881 9.333969 8.027182 5.261105 5.198823 37 H 9.092246 9.379583 9.047720 5.700508 6.826216 38 H 10.981859 10.316981 10.832710 7.061379 8.935766 39 H 9.387643 8.350444 9.762097 4.972626 8.039952 40 H 7.076313 7.173729 7.733667 2.705577 5.586092 41 H 3.358089 5.071121 4.978648 3.152773 4.414232 42 H 3.376666 6.974600 5.196648 6.903842 5.945102 43 H 2.129151 6.963872 3.774058 6.532879 4.527394 44 H 2.968445 5.152022 2.547912 3.531928 2.452932 45 H 4.131425 4.675698 3.710339 2.390059 3.254264 46 H 4.352828 7.437195 6.381854 2.560858 3.053911 47 H 4.501099 8.582594 6.690343 3.847687 2.510264 48 H 3.199828 7.603740 5.766110 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180141 8.846362 10.142980 7.364172 5.437876 42 H 10.992451 12.210125 13.901718 11.580867 9.477859 43 H 9.605452 11.090998 13.059183 11.496317 9.191045 44 H 5.524102 6.711369 8.681661 7.993030 5.787254 45 H 4.824085 5.490479 7.199785 6.328412 4.282795 46 H 5.802473 6.807021 8.362281 6.283900 3.965608 47 H 5.430520 6.941632 8.820985 7.491729 5.123339 48 H 6.718697 8.074662 9.859152 7.989156 5.622540 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187994 4.650568 4.327996 47 H 4.723717 6.817599 6.074915 4.769185 4.904312 48 H 3.318258 5.105218 4.706137 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191142627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792715566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3082. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3406 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000083 0.000003842 0.000001220 2 9 0.000002176 0.000003268 0.000001516 3 9 -0.000001526 -0.000001048 -0.000000566 4 8 -0.000000663 -0.000000837 -0.000000366 5 7 0.000003384 -0.000000962 0.000000599 6 7 0.000003240 -0.000002482 -0.000000256 7 7 0.000005292 -0.000001923 0.000000375 8 7 -0.000001106 0.000000823 -0.000000164 9 7 -0.000003139 -0.000005864 -0.000002546 10 6 0.000004364 -0.000003367 -0.000000014 11 6 0.000004517 -0.000000574 0.000000627 12 6 0.000002235 0.000000486 0.000000605 13 6 0.000000255 0.000000627 0.000000326 14 6 -0.000000695 0.000002337 0.000000636 15 6 -0.000002683 0.000002539 0.000000270 16 6 -0.000000754 0.000002181 0.000000535 17 6 -0.000000528 0.000002581 0.000000743 18 6 -0.000001012 0.000000954 0.000000140 19 6 -0.000002685 -0.000004756 -0.000001983 20 6 -0.000001395 -0.000000525 -0.000000460 21 6 -0.000001019 -0.000000510 -0.000000213 22 6 -0.000001425 -0.000001885 -0.000000873 23 6 -0.000002286 -0.000003303 -0.000001537 24 6 -0.000002756 -0.000003303 -0.000001635 25 6 -0.000002137 -0.000002002 -0.000001128 26 6 0.000000494 0.000000764 0.000000339 27 6 -0.000000582 -0.000000210 -0.000000234 28 6 -0.000000439 -0.000000057 -0.000000139 29 6 0.000000514 0.000001216 0.000000483 30 6 0.000001312 0.000002451 0.000000948 31 6 0.000001220 0.000002182 0.000001019 32 1 0.000004656 -0.000004610 -0.000000523 33 1 0.000004871 0.000000810 0.000001217 34 1 -0.000000885 -0.000000802 -0.000000494 35 1 0.000000038 0.000003436 0.000001106 36 1 -0.000000214 0.000002985 0.000000939 37 1 -0.000000305 0.000000583 0.000000110 38 1 -0.000001093 -0.000001870 -0.000000823 39 1 -0.000003408 -0.000004406 -0.000002097 40 1 -0.000002643 -0.000001928 -0.000001162 41 1 -0.000001361 -0.000001221 -0.000000660 42 1 0.000000422 0.000001416 0.000000531 43 1 0.000002072 0.000003450 0.000001513 44 1 0.000002854 0.000001670 0.000001120 45 1 0.000002108 -0.000000018 0.000000385 46 1 -0.000003369 0.000001406 -0.000000246 47 1 -0.000003314 0.000003718 0.000000495 48 1 -0.000002685 0.000002741 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000041 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= 2.18D-11 DEPred=-1.22D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.76181637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 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0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.819836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901555 8.100716 6.703126 2 9 0 -1.707148 11.025971 3.033184 3 9 0 2.316920 9.183276 -0.078956 4 8 0 1.179271 8.317555 4.484328 5 7 0 1.080560 11.284232 4.983510 6 7 0 2.361947 11.070321 5.345147 7 7 0 2.167744 13.017922 4.215779 8 7 0 -0.478477 7.325596 6.511441 9 7 0 3.572282 4.011894 12.032568 10 6 0 2.969793 12.137031 4.863605 11 6 0 0.986137 12.441978 4.309038 12 6 0 0.046429 10.312779 5.238647 13 6 0 0.063906 9.133639 4.236213 14 6 0 -1.255961 8.316075 4.393504 15 6 0 -1.256749 7.085932 3.485365 16 6 0 -1.425136 7.892698 5.822014 17 6 0 -2.169903 7.374481 8.070367 18 6 0 -0.876117 7.028293 7.795051 19 6 0 2.818153 4.523510 11.316116 20 6 0 0.069868 6.386678 8.713197 21 6 0 -0.204437 6.282070 10.080703 22 6 0 0.690313 5.670422 10.936740 23 6 0 1.888759 5.153173 10.434654 24 6 0 2.176250 5.255881 9.071118 25 6 0 1.271751 5.867242 8.223105 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219475 9.178810 1.991258 28 6 0 1.313100 9.636218 0.689996 29 6 0 0.414745 10.538056 0.151300 30 6 0 -0.614916 11.000254 0.959056 31 6 0 -0.705589 10.541001 2.257553 32 1 0 4.028907 12.287470 4.991179 33 1 0 0.050755 12.814638 3.926015 34 1 0 1.005182 7.864203 5.326184 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727071 7.230761 8.979690 37 1 0 -1.118448 6.693160 10.485086 38 1 0 0.472216 5.595966 11.992050 39 1 0 3.102176 4.855628 8.684512 40 1 0 1.487676 5.941749 7.167857 41 1 0 1.940036 8.476321 2.378082 42 1 0 0.523900 10.870650 -0.869996 43 1 0 -1.342565 11.711116 0.596717 44 1 0 -0.908184 10.830496 5.204892 45 1 0 0.196273 9.918746 6.241036 46 1 0 -0.403615 6.452336 3.719994 47 1 0 -2.170066 6.510792 3.625980 48 1 0 -1.192566 7.383735 2.440350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380436 3.412006 5.618823 3.010000 0.000000 6 N 6.194119 4.680244 5.743158 3.117283 1.348515 7 N 7.487564 4.514554 5.759472 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800231 4.520615 9 N 9.329093 12.572135 13.229065 9.013387 10.429995 10 C 7.358560 5.143800 5.794811 4.235354 2.076258 11 C 6.300188 3.299495 5.625355 4.132662 1.343207 12 C 3.965921 2.906500 5.891334 2.415212 1.441611 13 C 3.993313 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789682 2.436926 3.823270 15 C 3.753553 3.991395 5.465743 2.906720 5.033208 16 C 1.731890 4.204105 7.105633 2.958521 4.299314 17 C 1.712331 6.238648 9.477066 4.996602 5.948138 18 C 2.538659 6.272752 8.765810 4.104595 5.463182 19 C 8.172584 11.461558 12.321214 7.984613 9.424887 20 C 3.975885 7.546084 9.495903 4.779372 6.238437 21 C 4.689343 8.627297 10.862454 6.113695 7.256322 22 C 6.060637 9.843572 11.676110 6.991424 8.191953 23 C 6.749771 10.109504 11.267700 6.776656 8.243667 24 C 6.283675 9.210394 9.958316 5.604146 7.365465 25 C 4.971441 7.900734 9.000704 4.471134 6.314689 26 C 5.202097 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067413 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346639 4.928514 4.934606 30 C 6.828645 2.344278 3.602020 4.779490 4.376244 31 C 5.526335 1.356437 4.054412 3.668097 3.342687 32 H 8.275928 6.190917 6.186533 4.912998 3.114370 33 H 6.216876 2.662086 5.861919 4.670013 2.126249 34 H 4.149037 4.755141 5.716306 0.971883 3.437980 35 H 2.842796 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127748 10.550509 6.053834 6.848221 37 H 4.411792 8.640061 11.384262 6.627765 7.495392 38 H 6.754911 10.700274 12.727173 8.017036 9.046883 39 H 7.106424 9.650919 9.805281 5.772699 7.688387 40 H 4.913498 7.290523 7.981945 3.597345 5.786124 41 H 6.502930 4.497981 2.584350 2.245048 3.925725 42 H 8.761190 4.498502 2.586097 5.967964 5.894443 43 H 7.263172 2.557091 4.498704 5.743643 5.029684 44 H 3.697287 2.322255 6.405754 3.345378 2.051826 45 H 3.621505 3.890922 6.706740 2.572182 2.056182 46 H 4.225629 4.805106 5.412150 2.562962 5.210227 47 H 3.540023 4.577394 6.403262 3.901181 5.932553 48 H 4.648222 3.725873 4.679930 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683945 0.000000 9 N 9.798362 12.007642 7.607373 0.000000 10 C 1.318799 1.356071 6.144578 10.852413 0.000000 11 C 2.201777 1.317803 5.759604 11.722089 2.082169 12 C 2.438614 3.586647 3.289193 9.914139 3.466210 13 C 3.203352 4.417489 2.956325 9.966149 4.225893 14 C 4.645510 5.818996 2.463977 10.009656 5.716442 15 C 5.694657 6.888336 3.133733 10.287076 6.728805 16 C 4.966557 6.461943 1.301183 8.865992 6.184523 17 C 6.451645 8.094533 2.300774 7.744593 7.705951 18 C 5.729317 7.612617 1.376286 6.844229 7.034458 19 C 8.872504 11.090214 6.465629 1.159209 9.981162 20 C 6.207568 8.282587 2.455602 5.378171 7.503032 21 C 7.206883 9.241011 3.728764 4.819448 8.460167 22 C 7.951049 10.066771 4.867129 3.501042 9.159478 23 C 7.819183 10.030280 5.070980 2.586522 8.998861 24 C 6.908331 9.155526 4.228858 3.502371 8.104511 25 C 6.045097 8.245829 2.849542 4.821490 7.312991 26 C 3.636340 4.166631 4.412749 11.318212 4.269693 27 C 4.016420 4.537234 5.171991 11.535191 4.479404 28 C 4.982686 4.959585 6.514441 12.860438 5.139816 29 C 5.572338 5.073730 7.181165 13.918525 5.593819 30 C 5.301361 4.735022 6.659632 13.747454 5.421062 31 C 4.384426 4.269172 5.337224 12.509210 4.779880 32 H 2.094159 2.144465 6.873711 10.875423 1.077325 33 H 3.224622 2.146376 6.090492 12.474199 3.139906 34 H 3.481432 5.398646 1.973873 8.148980 4.725541 35 H 5.067368 5.871771 3.315077 10.915544 6.010559 36 H 7.338272 8.952391 3.340273 7.704740 8.571342 37 H 7.595502 9.492412 4.074236 5.620216 8.828958 38 H 8.815950 10.882585 5.825163 3.481570 9.991905 39 H 7.093779 9.352315 4.862516 3.484590 8.224092 40 H 5.512610 7.697368 2.492323 5.633412 6.774051 41 H 3.963625 4.904603 4.925244 10.761247 4.543020 42 H 6.484311 5.760045 8.249713 14.926866 6.360841 43 H 6.056535 5.208419 7.413729 14.635997 6.081461 44 H 3.281912 3.901860 3.765108 10.638847 4.106363 45 H 2.611300 4.194432 2.693108 8.934774 3.809268 46 H 5.622744 7.068566 2.925810 9.532177 6.708465 47 H 6.654621 7.842653 3.442566 10.482832 7.720391 48 H 5.887558 6.796168 4.133653 11.228702 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435247 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864828 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056041 4.643744 4.773392 3.903999 4.683946 18 C 6.702855 4.263114 4.240454 3.656937 4.326846 19 C 10.731149 8.839328 8.886180 8.882821 9.191926 20 C 7.543396 5.242835 5.252544 4.913262 5.438668 21 C 8.524908 6.305161 6.508572 6.130833 6.726964 22 C 9.479869 7.377962 7.568574 7.321298 7.830563 23 C 9.563712 7.550775 7.589128 7.509241 7.869079 24 C 8.702514 6.692995 6.547924 6.559339 6.806997 25 C 7.656935 5.492832 5.293727 5.201149 5.506787 26 C 3.283841 2.527463 1.516873 2.516005 3.004834 27 C 4.009341 3.634206 2.525313 3.555683 3.569900 28 C 4.590932 4.769949 3.793248 4.696682 4.574076 29 C 4.608491 5.105634 4.333819 5.071957 5.082031 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268675 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637698 7.567142 33 H 1.077275 2.825300 3.694069 4.707773 5.892522 34 H 4.689454 2.631045 1.919768 2.487338 3.018387 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584491 5.823321 4.937122 5.689502 37 H 8.696077 6.479483 6.811924 6.305564 7.012097 38 H 10.303431 8.248520 8.534334 8.253696 8.807555 39 H 9.009723 7.140873 6.878941 7.027148 7.141822 40 H 7.118803 4.990485 4.561778 4.567494 4.733051 41 H 4.512754 3.891164 2.721137 3.781799 3.657690 42 H 5.431862 6.152619 5.413148 6.115406 6.038540 43 H 4.442785 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844453 4.210681 46 H 6.176909 4.172753 2.770279 2.157228 1.088271 47 H 6.753307 4.687072 3.498906 2.164192 1.088442 48 H 5.815889 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427313 2.791650 24 C 5.520820 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265298 6.738287 27 C 4.829362 7.190205 6.534542 10.544220 7.368994 28 C 6.072512 8.468568 7.878816 11.887783 8.745107 29 C 6.522275 8.910680 8.509505 12.907526 9.521500 30 C 5.827669 8.132340 7.910470 12.688691 9.048797 31 C 4.498515 6.779371 6.559884 11.431732 7.715897 32 H 7.053432 8.487880 7.718802 10.087112 8.021643 33 H 5.477094 7.190430 7.022130 11.446173 8.014746 34 H 2.480546 4.225107 3.214551 7.094108 3.811791 35 H 2.117328 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720409 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676092 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928046 42 H 7.579573 9.970449 9.581586 13.930223 10.590078 43 H 6.472315 8.680227 8.600140 13.560190 9.809274 44 H 3.046102 4.663360 4.600728 9.539954 5.745634 45 H 2.628577 3.926643 3.452492 7.857434 4.313127 46 H 2.745294 4.784963 4.142593 8.473560 5.016033 47 H 2.699471 4.527530 4.395823 9.379222 5.559900 48 H 3.427650 5.714225 5.375807 10.151157 6.475838 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005371 7.893692 6.682498 27 C 8.709635 9.623432 9.377880 8.150411 7.057275 28 C 10.086556 11.005051 10.741854 9.496082 8.423456 29 C 10.820806 11.836195 11.701156 10.515104 9.365094 30 C 10.277850 11.387050 11.412437 10.324436 9.092510 31 C 8.921397 10.049844 10.130365 9.091872 7.832094 32 H 8.938081 9.501644 9.225500 8.337954 7.698479 33 H 8.978850 10.029911 10.219525 9.387471 8.259668 34 H 5.154781 6.032425 5.850372 4.711610 3.528606 35 H 6.801298 8.063398 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266800 5.286877 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291193 9.093157 8.715176 7.431269 6.435697 42 H 11.895518 12.902289 12.741566 11.536101 10.405665 43 H 10.987077 12.146549 12.256960 11.219072 9.957274 44 H 6.704996 7.876271 8.210073 7.452366 6.204484 45 H 5.303681 6.351533 6.569751 5.802756 4.636802 46 H 6.366104 7.340946 7.213145 6.059846 4.840165 47 H 6.751256 7.895264 8.042091 7.079180 5.778738 48 H 7.782356 8.869573 8.853184 7.735875 6.466287 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153520 5.153271 5.736281 6.288644 6.283314 33 H 3.376217 4.281172 4.708257 4.423097 3.540897 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235173 8.258832 9.530385 9.937287 9.110480 37 H 8.322763 9.153658 10.512745 11.131982 10.466607 38 H 10.034772 10.649461 12.031922 12.830858 12.333498 39 H 8.112814 8.187437 9.485100 10.598489 10.547790 40 H 5.856737 6.111274 7.459374 8.456316 8.280011 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359962 3.613393 4.718591 5.486200 5.324565 47 H 3.996693 4.612984 5.524558 5.913840 5.448509 48 H 2.664248 3.040053 3.796812 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739191 0.000000 33 H 2.919802 4.151888 0.000000 34 H 4.416841 5.368467 5.232420 0.000000 35 H 2.801574 7.009697 4.402313 3.495439 0.000000 36 H 7.760876 9.333904 8.027181 5.261090 5.198827 37 H 9.092229 9.379476 9.047703 5.700475 6.826217 38 H 10.981850 10.316903 10.832718 7.061354 8.935768 39 H 9.387669 8.350558 9.762187 4.972652 8.039953 40 H 7.076342 7.173838 7.733749 2.705621 5.586092 41 H 3.358089 5.071146 4.978602 3.152768 4.414232 42 H 3.376667 6.974656 5.196603 6.903840 5.945102 43 H 2.129151 6.963921 3.774033 6.532880 4.527394 44 H 2.968443 5.152021 2.547922 3.531937 2.452935 45 H 4.131427 4.675690 3.710348 2.390070 3.254258 46 H 4.352827 7.437201 6.381833 2.560845 3.053911 47 H 4.501096 8.582601 6.690332 3.847677 2.510263 48 H 3.199827 7.603758 5.766087 3.659097 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180131 8.846327 10.142945 7.364173 5.437888 42 H 10.992448 12.210103 13.901698 11.580873 9.477869 43 H 9.605450 11.090985 13.059177 11.496341 9.191068 44 H 5.524088 6.711349 8.681667 7.993109 5.787333 45 H 4.824047 5.490433 7.199774 6.328508 4.282899 46 H 5.802482 6.807016 8.362259 6.283827 3.965532 47 H 5.430545 6.941649 8.820980 7.491652 5.123259 48 H 6.718711 8.074663 9.859138 7.989099 5.622486 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374899 6.438151 6.187993 4.650570 4.327992 47 H 4.723716 6.817596 6.074912 4.769187 4.904306 48 H 3.318256 5.105215 4.706135 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190514116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792087013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000018 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2607 46. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000150 0.000003644 0.000001112 2 9 0.000002289 0.000003247 0.000001436 3 9 -0.000001241 -0.000001163 -0.000000762 4 8 -0.000000790 -0.000000811 -0.000000444 5 7 0.000003732 -0.000000652 -0.000000059 6 7 0.000003119 -0.000002483 0.000000166 7 7 0.000005356 -0.000001992 0.000000237 8 7 -0.000001203 0.000000719 0.000000151 9 7 -0.000003135 -0.000005846 -0.000002473 10 6 0.000004386 -0.000003508 -0.000000228 11 6 0.000004387 -0.000000267 0.000001319 12 6 0.000002118 0.000000159 0.000000500 13 6 0.000000382 0.000000720 0.000000078 14 6 -0.000000821 0.000002206 0.000000606 15 6 -0.000002562 0.000002623 0.000000348 16 6 -0.000000388 0.000002242 0.000000549 17 6 -0.000000319 0.000002622 0.000000690 18 6 -0.000000919 0.000000845 0.000000064 19 6 -0.000002648 -0.000004799 -0.000002069 20 6 -0.000001360 -0.000000514 -0.000000436 21 6 -0.000001004 -0.000000516 -0.000000570 22 6 -0.000001272 -0.000001954 -0.000000930 23 6 -0.000002440 -0.000003219 -0.000001559 24 6 -0.000002647 -0.000003360 -0.000001450 25 6 -0.000002499 -0.000001785 -0.000001020 26 6 0.000000216 0.000000960 0.000000353 27 6 -0.000000577 -0.000000173 -0.000000255 28 6 -0.000000698 0.000000006 0.000000210 29 6 0.000000338 0.000001349 0.000000433 30 6 0.000001412 0.000002340 0.000000994 31 6 0.000001320 0.000002157 0.000001099 32 1 0.000004632 -0.000004583 -0.000000559 33 1 0.000004855 0.000000642 0.000001224 34 1 -0.000000887 -0.000000858 -0.000000372 35 1 0.000000028 0.000003511 0.000001125 36 1 -0.000000214 0.000003087 0.000000907 37 1 -0.000000315 0.000000542 0.000000115 38 1 -0.000001082 -0.000001897 -0.000000834 39 1 -0.000003415 -0.000004384 -0.000002080 40 1 -0.000002620 -0.000001918 -0.000001141 41 1 -0.000001279 -0.000001297 -0.000000718 42 1 0.000000401 0.000001419 0.000000554 43 1 0.000002129 0.000003412 0.000001520 44 1 0.000002824 0.000001694 0.000001067 45 1 0.000002116 0.000000018 0.000000473 46 1 -0.000003412 0.000001388 -0.000000240 47 1 -0.000003401 0.000003634 0.000000484 48 1 -0.000002742 0.000002793 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000068 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= 5.28D-11 DEPred=-1.82D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-7.50592280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39656 0.60344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 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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=-2.685453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901566 8.100686 6.703114 2 9 0 -1.707138 11.025982 3.033199 3 9 0 2.316905 9.183277 -0.078969 4 8 0 1.179267 8.317536 4.484315 5 7 0 1.080576 11.284217 4.983509 6 7 0 2.361968 11.070293 5.345120 7 7 0 2.167757 13.017912 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572287 4.011935 12.032590 10 6 0 2.969812 12.137006 4.863582 11 6 0 0.986147 12.441975 4.309057 12 6 0 0.046443 10.312766 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256767 7.085937 3.485357 16 6 0 -1.425138 7.892692 5.822010 17 6 0 -2.169914 7.374455 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818157 4.523541 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204457 6.282046 10.080698 22 6 0 0.690296 5.670408 10.936740 23 6 0 1.888761 5.153194 10.434665 24 6 0 2.176269 5.255927 9.071134 25 6 0 1.271768 5.867278 8.223117 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219467 9.178806 1.991250 28 6 0 1.313091 9.636221 0.689991 29 6 0 0.414740 10.538069 0.151304 30 6 0 -0.614915 11.000270 0.959066 31 6 0 -0.705585 10.541010 2.257562 32 1 0 4.028929 12.287436 4.991138 33 1 0 0.050761 12.814645 3.926056 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969946 4.122704 36 1 0 -2.727085 7.230727 8.979676 37 1 0 -1.118483 6.693108 10.485074 38 1 0 0.472185 5.595933 11.992047 39 1 0 3.102210 4.855701 8.684537 40 1 0 1.487707 5.941804 7.167873 41 1 0 1.940025 8.476309 2.378066 42 1 0 0.523893 10.870668 -0.869991 43 1 0 -1.342560 11.711139 0.596735 44 1 0 -0.908168 10.830488 5.204903 45 1 0 0.196293 9.918728 6.241035 46 1 0 -0.403636 6.452333 3.719978 47 1 0 -2.170087 6.510803 3.625973 48 1 0 -1.192587 7.383746 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842756 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380461 3.411999 5.618819 3.010005 0.000000 6 N 6.194151 4.680231 5.743135 3.117281 1.348515 7 N 7.487587 4.514543 5.759477 4.810692 2.185650 8 N 2.551247 5.224999 7.395851 2.800231 4.520606 9 N 9.329093 12.572121 13.229082 9.013390 10.429969 10 C 7.358590 5.143786 5.794791 4.235357 2.076258 11 C 6.300207 3.299490 5.625371 4.132675 1.343207 12 C 3.965945 2.906499 5.891333 2.415213 1.441611 13 C 3.993322 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753537 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996609 5.948155 18 C 2.538659 6.272748 8.765816 4.104600 5.463183 19 C 8.172584 11.461545 12.321230 7.984616 9.424863 20 C 3.975885 7.546076 9.495912 4.779376 6.238429 21 C 4.689342 8.627295 10.862469 6.113708 7.256333 22 C 6.060636 9.843567 11.676127 6.991436 8.191955 23 C 6.749772 10.109492 11.267713 6.776659 8.243647 24 C 6.283676 9.210377 9.958325 5.604139 7.365426 25 C 4.971442 7.900719 9.000710 4.471125 6.314653 26 C 5.202103 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526341 1.356437 4.054412 3.668097 3.342680 32 H 8.275960 6.190901 6.186503 4.912998 3.114369 33 H 6.216888 2.662089 5.861951 4.670029 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053843 6.848241 37 H 4.411789 8.640067 11.384280 6.627785 7.495423 38 H 6.754909 10.700273 12.727193 8.017052 9.046896 39 H 7.106426 9.650897 9.805286 5.772684 7.688331 40 H 4.913501 7.290503 7.981944 3.597322 5.786068 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263177 2.557091 4.498704 5.743642 5.029675 44 H 3.697308 2.322255 6.405755 3.345379 2.051825 45 H 3.621536 3.890921 6.706738 2.572182 2.056183 46 H 4.225615 4.805107 5.412152 2.562962 5.210230 47 H 3.539997 4.577395 6.403265 3.901180 5.932553 48 H 4.648207 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798343 12.007613 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852393 0.000000 11 C 2.201777 1.317803 5.759594 11.722058 2.082169 12 C 2.438614 3.586647 3.289181 9.914115 3.466210 13 C 3.203346 4.417493 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463979 10.009661 5.716439 15 C 5.694651 6.888339 3.133745 10.287101 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184527 17 C 6.451673 8.094549 2.300774 7.744592 7.705976 18 C 5.729328 7.612619 1.376286 6.844229 7.034467 19 C 8.872488 11.090189 6.465631 1.159209 9.981145 20 C 6.207569 8.282580 2.455603 5.378171 7.503032 21 C 7.206909 9.241023 3.728765 4.819448 8.460192 22 C 7.951066 10.066775 4.867131 3.501042 9.159494 23 C 7.819172 10.030260 5.070981 2.586522 8.998848 24 C 6.908293 9.155485 4.228859 3.502371 8.104471 25 C 6.045061 8.245792 2.849542 4.821491 7.312956 26 C 3.636325 4.166633 4.412748 11.318212 4.269681 27 C 4.016401 4.537239 5.171994 11.535200 4.479391 28 C 4.982663 4.959587 6.514443 12.860448 5.139797 29 C 5.572315 5.073726 7.181166 13.918530 5.593796 30 C 5.301340 4.735014 6.659631 13.747451 5.421040 31 C 4.384409 4.269166 5.337221 12.509204 4.779863 32 H 2.094159 2.144465 6.873708 10.875407 1.077325 33 H 3.224622 2.146377 6.090479 12.474163 3.139906 34 H 3.481426 5.398649 1.973874 8.148981 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010554 36 H 7.338305 8.952410 3.340273 7.704739 8.571373 37 H 7.595552 9.492445 4.074238 5.620215 8.829007 38 H 8.815981 10.882601 5.825165 3.481569 9.991936 39 H 7.093717 9.352254 4.862516 3.484591 8.224028 40 H 5.512546 7.697312 2.492322 5.633413 6.773989 41 H 3.963609 4.904613 4.925249 10.761262 4.543011 42 H 6.484287 5.760040 8.249715 14.926873 6.360817 43 H 6.056515 5.208407 7.413727 14.635991 6.081439 44 H 3.281914 3.901858 3.765092 10.638818 4.106363 45 H 2.611305 4.194431 2.693094 8.934744 3.809271 46 H 5.622740 7.068572 2.925826 9.532210 6.708464 47 H 6.654617 7.842655 3.442580 10.482863 7.720388 48 H 5.887548 6.796171 4.133663 11.228728 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056050 4.643756 4.773398 3.903998 4.683940 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731120 8.839305 8.886176 8.882825 9.191949 20 C 7.543383 5.242823 5.252543 4.913265 5.438680 21 C 8.524911 6.305164 6.508579 6.130836 6.726970 22 C 9.479864 7.377959 7.568579 7.321301 7.830574 23 C 9.563687 7.550755 7.589125 7.509245 7.869100 24 C 8.702474 6.692960 6.547912 6.559343 6.807024 25 C 7.656897 5.492798 5.293715 5.201153 5.506813 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009356 3.634206 2.525313 3.555684 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825300 3.694081 4.707778 5.892533 34 H 4.689458 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922113 5.584506 5.823328 4.937121 5.689494 37 H 8.696098 6.479502 6.811938 6.305567 7.012096 38 H 10.303435 8.248524 8.534343 8.253699 8.807563 39 H 9.009667 7.140827 6.878923 7.027151 7.141856 40 H 7.118751 4.990437 4.561756 4.567498 4.733086 41 H 4.512772 3.891165 2.721137 3.781800 3.657692 42 H 5.431872 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265297 6.738287 27 C 4.829364 7.190210 6.534546 10.544227 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688688 9.048796 31 C 4.498515 6.779373 6.559883 11.431727 7.715895 32 H 7.053437 8.487910 7.718815 10.087100 8.021649 33 H 5.477093 7.190430 7.022120 11.446139 8.014726 34 H 2.480549 4.225116 3.214556 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274643 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680228 8.600139 13.560184 9.809271 44 H 3.046100 4.663366 4.600720 9.539926 5.745617 45 H 2.628582 3.926662 3.452491 7.857406 4.313113 46 H 2.745295 4.784960 4.142602 8.473591 5.016051 47 H 2.699471 4.527519 4.395829 9.379250 5.559915 48 H 3.427649 5.714219 5.375813 10.151181 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015834 9.055599 9.005370 7.893685 6.682490 27 C 8.709647 9.623444 9.377887 8.150412 7.057274 28 C 10.086567 11.005063 10.741862 9.496084 8.423457 29 C 10.820814 11.836202 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412434 10.324429 9.092503 31 C 8.921400 10.049845 10.130361 9.091862 7.832084 32 H 8.938115 9.501669 9.225493 8.337916 7.698445 33 H 8.978842 10.029896 10.219494 9.387429 8.259631 34 H 5.154794 6.032435 5.850374 4.711602 3.528597 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911341 4.235940 5.266799 5.286879 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291208 9.093174 8.715188 7.431274 6.435700 42 H 11.895526 12.902298 12.741571 11.536101 10.405664 43 H 10.987078 12.146548 12.256955 11.219062 9.957265 44 H 6.704992 7.876259 8.210048 7.452330 6.204449 45 H 5.303685 6.351528 6.569726 5.802713 4.636760 46 H 6.366116 7.340964 7.213174 6.059882 4.840199 47 H 6.751260 7.895275 8.042116 7.079216 5.778773 48 H 7.782363 8.869585 8.853206 7.735903 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153503 5.153250 5.736252 6.288612 6.283286 33 H 3.376238 4.281200 4.708288 4.423125 3.540920 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937289 9.110482 37 H 8.322777 9.153675 10.512760 11.131995 10.466616 38 H 10.034782 10.649476 12.031938 12.830869 12.333503 39 H 8.112802 8.187432 9.485098 10.598484 10.547779 40 H 5.856722 6.111266 7.459368 8.456309 8.279999 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739170 0.000000 33 H 2.919820 4.151888 0.000000 34 H 4.416840 5.368465 5.232425 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760879 9.333942 8.027181 5.261099 5.198824 37 H 9.092238 9.379536 9.047710 5.700494 6.826216 38 H 10.981854 10.316946 10.832710 7.061368 8.935766 39 H 9.387654 8.350491 9.762135 4.972638 8.039953 40 H 7.076326 7.173775 7.733702 2.705596 5.586093 41 H 3.358089 5.071129 4.978630 3.152771 4.414233 42 H 3.376667 6.974622 5.196631 6.903841 5.945103 43 H 2.129151 6.963892 3.774050 6.532880 4.527394 44 H 2.968444 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390064 3.254261 46 H 4.352828 7.437198 6.381846 2.560854 3.053911 47 H 4.501098 8.582597 6.690339 3.847684 2.510263 48 H 3.199827 7.603747 5.766102 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267788 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846347 10.142965 7.364174 5.437882 42 H 10.992450 12.210115 13.901709 11.580870 9.477864 43 H 9.605451 11.090992 13.059180 11.496328 9.191055 44 H 5.524096 6.711360 8.681662 7.993063 5.787288 45 H 4.824069 5.490458 7.199779 6.328452 4.282839 46 H 5.802477 6.807019 8.362273 6.283871 3.965577 47 H 5.430531 6.941641 8.820985 7.491698 5.123307 48 H 6.718703 8.074663 9.859147 7.989133 5.622518 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074914 4.769186 4.904310 48 H 3.318258 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190846788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792419718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000014 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1364 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000046 0.000003828 0.000001200 2 9 0.000002225 0.000003261 0.000001483 3 9 -0.000001399 -0.000001105 -0.000000650 4 8 -0.000000689 -0.000000836 -0.000000401 5 7 0.000003310 -0.000000841 0.000000368 6 7 0.000003222 -0.000002550 -0.000000112 7 7 0.000005292 -0.000002041 0.000000388 8 7 -0.000001136 0.000000741 0.000000052 9 7 -0.000003110 -0.000005887 -0.000002506 10 6 0.000004422 -0.000003220 -0.000000135 11 6 0.000004558 -0.000000526 0.000000807 12 6 0.000002161 0.000000388 0.000000574 13 6 0.000000313 0.000000736 0.000000261 14 6 -0.000000699 0.000002303 0.000000594 15 6 -0.000002633 0.000002557 0.000000276 16 6 -0.000000645 0.000002176 0.000000554 17 6 -0.000000354 0.000002534 0.000000717 18 6 -0.000000979 0.000000940 0.000000121 19 6 -0.000002716 -0.000004734 -0.000002042 20 6 -0.000001408 -0.000000499 -0.000000489 21 6 -0.000000971 -0.000000519 -0.000000370 22 6 -0.000001410 -0.000001885 -0.000000886 23 6 -0.000002347 -0.000003273 -0.000001514 24 6 -0.000002730 -0.000003315 -0.000001627 25 6 -0.000002308 -0.000001922 -0.000001067 26 6 0.000000296 0.000000903 0.000000354 27 6 -0.000000594 -0.000000210 -0.000000187 28 6 -0.000000560 0.000000017 -0.000000106 29 6 0.000000424 0.000001276 0.000000492 30 6 0.000001356 0.000002378 0.000001039 31 6 0.000001336 0.000002130 0.000000967 32 1 0.000004635 -0.000004618 -0.000000530 33 1 0.000004897 0.000000743 0.000001237 34 1 -0.000000892 -0.000000827 -0.000000447 35 1 0.000000021 0.000003463 0.000001110 36 1 -0.000000220 0.000003025 0.000000914 37 1 -0.000000300 0.000000564 0.000000118 38 1 -0.000001082 -0.000001877 -0.000000835 39 1 -0.000003394 -0.000004410 -0.000002092 40 1 -0.000002623 -0.000001935 -0.000001139 41 1 -0.000001309 -0.000001265 -0.000000670 42 1 0.000000418 0.000001410 0.000000548 43 1 0.000002099 0.000003428 0.000001516 44 1 0.000002895 0.000001654 0.000001110 45 1 0.000002116 -0.000000012 0.000000410 46 1 -0.000003388 0.000001411 -0.000000241 47 1 -0.000003348 0.000003687 0.000000497 48 1 -0.000002705 0.000002753 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.05D-11 DEPred=-2.69D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.61835346D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 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3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.019753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100711 6.703124 2 9 0 -1.707147 11.025972 3.033186 3 9 0 2.316918 9.183278 -0.078958 4 8 0 1.179271 8.317552 4.484325 5 7 0 1.080562 11.284230 4.983510 6 7 0 2.361950 11.070317 5.345145 7 7 0 2.167746 13.017921 4.215781 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572281 4.011899 12.032572 10 6 0 2.969795 12.137028 4.863603 11 6 0 0.986138 12.441978 4.309042 12 6 0 0.046431 10.312777 5.238647 13 6 0 0.063906 9.133638 4.236212 14 6 0 -1.255961 8.316074 4.393503 15 6 0 -1.256751 7.085932 3.485363 16 6 0 -1.425136 7.892696 5.822013 17 6 0 -2.169904 7.374477 8.070365 18 6 0 -0.876117 7.028292 7.795050 19 6 0 2.818152 4.523513 11.316119 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204439 6.282069 10.080703 22 6 0 0.690311 5.670422 10.936741 23 6 0 1.888759 5.153176 10.434656 24 6 0 2.176251 5.255885 9.071120 25 6 0 1.271753 5.867245 8.223107 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219474 9.178811 1.991257 28 6 0 1.313099 9.636220 0.689995 29 6 0 0.414744 10.538058 0.151301 30 6 0 -0.614917 11.000256 0.959057 31 6 0 -0.705589 10.541002 2.257555 32 1 0 4.028910 12.287466 4.991174 33 1 0 0.050755 12.814639 3.926022 34 1 0 1.005183 7.864201 5.326183 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727072 7.230757 8.979688 37 1 0 -1.118450 6.693158 10.485085 38 1 0 0.472213 5.595965 11.992051 39 1 0 3.102178 4.855633 8.684516 40 1 0 1.487679 5.941753 7.167859 41 1 0 1.940036 8.476321 2.378079 42 1 0 0.523898 10.870653 -0.869995 43 1 0 -1.342565 11.711118 0.596720 44 1 0 -0.908182 10.830494 5.204893 45 1 0 0.196275 9.918743 6.241035 46 1 0 -0.403617 6.452335 3.719991 47 1 0 -2.170069 6.510793 3.625978 48 1 0 -1.192569 7.383736 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380439 3.412005 5.618823 3.010001 0.000000 6 N 6.194123 4.680242 5.743156 3.117283 1.348515 7 N 7.487567 4.514553 5.759473 4.810683 2.185650 8 N 2.551247 5.225004 7.395848 2.800232 4.520614 9 N 9.329093 12.572133 13.229069 9.013389 10.429992 10 C 7.358564 5.143798 5.794808 4.235354 2.076258 11 C 6.300190 3.299495 5.625358 4.132664 1.343207 12 C 3.965924 2.906500 5.891334 2.415212 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753551 3.991395 5.465744 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238648 9.477067 4.996603 5.948139 18 C 2.538659 6.272751 8.765811 4.104596 5.463182 19 C 8.172584 11.461557 12.321218 7.984614 9.424884 20 C 3.975885 7.546082 9.495905 4.779373 6.238435 21 C 4.689343 8.627296 10.862457 6.113696 7.256322 22 C 6.060637 9.843571 11.676113 6.991426 8.191952 23 C 6.749771 10.109502 11.267703 6.776657 8.243664 24 C 6.283675 9.210393 9.958320 5.604147 7.365462 25 C 4.971441 7.900733 9.000707 4.471134 6.314686 26 C 5.202098 2.364524 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934606 30 C 6.828645 2.344278 3.602020 4.779490 4.376244 31 C 5.526335 1.356437 4.054412 3.668097 3.342687 32 H 8.275932 6.190915 6.186529 4.912998 3.114370 33 H 6.216877 2.662087 5.861923 4.670015 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127748 10.550510 6.053835 6.848223 37 H 4.411791 8.640060 11.384264 6.627767 7.495393 38 H 6.754910 10.700273 12.727176 8.017038 9.046882 39 H 7.106424 9.650918 9.805285 5.772699 7.688383 40 H 4.913498 7.290522 7.981948 3.597345 5.786120 41 H 6.502930 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894442 43 H 7.263172 2.557091 4.498704 5.743642 5.029683 44 H 3.697290 2.322255 6.405754 3.345378 2.051825 45 H 3.621509 3.890921 6.706740 2.572183 2.056182 46 H 4.225627 4.805107 5.412151 2.562963 5.210228 47 H 3.540019 4.577394 6.403263 3.901181 5.932553 48 H 4.648220 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683944 0.000000 9 N 9.798361 12.007639 7.607373 0.000000 10 C 1.318799 1.356071 6.144577 10.852412 0.000000 11 C 2.201777 1.317803 5.759602 11.722086 2.082169 12 C 2.438614 3.586647 3.289191 9.914137 3.466210 13 C 3.203352 4.417490 2.956325 9.966150 4.225892 14 C 4.645509 5.818996 2.463978 10.009657 5.716441 15 C 5.694656 6.888337 3.133735 10.287080 6.728805 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451648 8.094534 2.300774 7.744592 7.705954 18 C 5.729318 7.612616 1.376286 6.844229 7.034459 19 C 8.872502 11.090212 6.465629 1.159209 9.981161 20 C 6.207567 8.282586 2.455602 5.378171 7.503031 21 C 7.206884 9.241010 3.728764 4.819448 8.460168 22 C 7.951049 10.066770 4.867129 3.501042 9.159478 23 C 7.819182 10.030278 5.070980 2.586522 8.998860 24 C 6.908328 9.155523 4.228858 3.502371 8.104508 25 C 6.045094 8.245825 2.849542 4.821490 7.312988 26 C 3.636339 4.166631 4.412749 11.318213 4.269691 27 C 4.016418 4.537234 5.171992 11.535194 4.479402 28 C 4.982684 4.959586 6.514441 12.860441 5.139814 29 C 5.572336 5.073730 7.181165 13.918528 5.593816 30 C 5.301359 4.735021 6.659632 13.747455 5.421059 31 C 4.384424 4.269172 5.337224 12.509210 4.779878 32 H 2.094159 2.144465 6.873710 10.875423 1.077325 33 H 3.224622 2.146377 6.090490 12.474195 3.139906 34 H 3.481430 5.398646 1.973873 8.148981 4.725541 35 H 5.067367 5.871771 3.315077 10.915544 6.010558 36 H 7.338275 8.952392 3.340273 7.704739 8.571345 37 H 7.595505 9.492412 4.074236 5.620216 8.828960 38 H 8.815951 10.882584 5.825163 3.481570 9.991906 39 H 7.093775 9.352310 4.862516 3.484590 8.224087 40 H 5.512605 7.697364 2.492323 5.633413 6.774046 41 H 3.963623 4.904604 4.925245 10.761251 4.543018 42 H 6.484309 5.760045 8.249714 14.926869 6.360838 43 H 6.056533 5.208418 7.413729 14.635998 6.081459 44 H 3.281912 3.901860 3.765106 10.638844 4.106363 45 H 2.611300 4.194432 2.693106 8.934771 3.809268 46 H 5.622744 7.068567 2.925813 9.532183 6.708465 47 H 6.654621 7.842653 3.442569 10.482837 7.720391 48 H 5.887556 6.796169 4.133654 11.228706 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643745 4.773393 3.903999 4.683946 18 C 6.702853 4.263113 4.240454 3.656937 4.326847 19 C 10.731146 8.839326 8.886180 8.882822 9.191929 20 C 7.543394 5.242833 5.252544 4.913263 5.438670 21 C 8.524906 6.305160 6.508573 6.130833 6.726965 22 C 9.479866 7.377961 7.568575 7.321298 7.830565 23 C 9.563708 7.550773 7.589129 7.509242 7.869082 24 C 8.702511 6.692992 6.547923 6.559340 6.807001 25 C 7.656931 5.492828 5.293727 5.201150 5.506791 26 C 3.283843 2.527463 1.516873 2.516005 3.004834 27 C 4.009344 3.634206 2.525313 3.555683 3.569900 28 C 4.590935 4.769949 3.793248 4.696683 4.574077 29 C 4.608494 5.105634 4.333819 5.071957 5.082032 30 C 3.983006 4.384621 3.832077 4.405813 4.702777 31 C 3.268677 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637697 7.567142 33 H 1.077275 2.825299 3.694071 4.707773 5.892524 34 H 4.689454 2.631044 1.919768 2.487339 3.018388 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584492 5.823322 4.937122 5.689501 37 H 8.696076 6.479483 6.811925 6.305564 7.012097 38 H 10.303428 8.248519 8.534335 8.253696 8.807557 39 H 9.009718 7.140870 6.878941 7.027149 7.141827 40 H 7.118799 4.990481 4.561777 4.567495 4.733056 41 H 4.512757 3.891164 2.721137 3.781800 3.657691 42 H 5.431865 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176911 4.172754 2.770280 2.157229 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466134 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534543 10.544222 7.368995 28 C 6.072512 8.468568 7.878817 11.887786 8.745108 29 C 6.522275 8.910680 8.509506 12.907528 9.521501 30 C 5.827669 8.132340 7.910469 12.688691 9.048797 31 C 4.498515 6.779370 6.559883 11.431733 7.715897 32 H 7.053432 8.487883 7.718803 10.087112 8.021643 33 H 5.477094 7.190429 7.022128 11.446169 8.014742 34 H 2.480546 4.225109 3.214552 7.094109 3.811792 35 H 2.117327 4.258735 4.326280 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720409 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676092 4.581443 2.143879 41 H 4.850327 7.106882 6.274638 9.812458 6.928049 42 H 7.579573 9.970449 9.581586 13.930225 10.590078 43 H 6.472315 8.680226 8.600140 13.560190 9.809273 44 H 3.046102 4.663360 4.600727 9.539951 5.745632 45 H 2.628577 3.926645 3.452491 7.857431 4.313125 46 H 2.745294 4.784963 4.142595 8.473565 5.016036 47 H 2.699472 4.527529 4.395825 9.379226 5.559903 48 H 3.427650 5.714224 5.375808 10.151161 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005371 7.893693 6.682498 27 C 8.709637 9.623434 9.377882 8.150413 7.057277 28 C 10.086557 11.005053 10.741857 9.496084 8.423458 29 C 10.820807 11.836196 11.701157 10.515105 9.365095 30 C 10.277850 11.387050 11.412437 10.324436 9.092510 31 C 8.921396 10.049843 10.130365 9.091872 7.832094 32 H 8.938083 9.501645 9.225500 8.337951 7.698476 33 H 8.978847 10.029907 10.219520 9.387466 8.259664 34 H 5.154783 6.032427 5.850373 4.711610 3.528606 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079687 41 H 8.291195 9.093160 8.715180 7.431272 6.435699 42 H 11.895519 12.902291 12.741567 11.536103 10.405666 43 H 10.987076 12.146548 12.256960 11.219072 9.957273 44 H 6.704994 7.876268 8.210070 7.452363 6.204480 45 H 5.303679 6.351531 6.569748 5.802752 4.636798 46 H 6.366107 7.340950 7.213150 6.059851 4.840170 47 H 6.751258 7.895267 8.042095 7.079185 5.778743 48 H 7.782357 8.869575 8.853188 7.735880 6.466291 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153517 5.153268 5.736277 6.288640 6.283311 33 H 3.376220 4.281176 4.708262 4.423101 3.540901 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235174 8.258832 9.530385 9.937287 9.110480 37 H 8.322764 9.153659 10.512746 11.131983 10.466606 38 H 10.034773 10.649463 12.031924 12.830859 12.333497 39 H 8.112815 8.187439 9.485102 10.598491 10.547791 40 H 5.856738 6.111276 7.459376 8.456317 8.280011 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664249 3.040054 3.796813 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739188 0.000000 33 H 2.919805 4.151888 0.000000 34 H 4.416841 5.368466 5.232420 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760876 9.333908 8.027179 5.261091 5.198826 37 H 9.092228 9.379480 9.047700 5.700477 6.826216 38 H 10.981850 10.316906 10.832714 7.061356 8.935767 39 H 9.387669 8.350553 9.762183 4.972652 8.039954 40 H 7.076341 7.173833 7.733745 2.705620 5.586093 41 H 3.358089 5.071143 4.978605 3.152769 4.414233 42 H 3.376666 6.974652 5.196607 6.903840 5.945102 43 H 2.129151 6.963917 3.774036 6.532880 4.527394 44 H 2.968443 5.152021 2.547921 3.531936 2.452934 45 H 4.131426 4.675691 3.710347 2.390069 3.254258 46 H 4.352828 7.437201 6.381835 2.560847 3.053911 47 H 4.501096 8.582601 6.690333 3.847678 2.510263 48 H 3.199827 7.603756 5.766089 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846330 10.142948 7.364176 5.437890 42 H 10.992448 12.210103 13.901699 11.580875 9.477871 43 H 9.605449 11.090984 13.059177 11.496342 9.191068 44 H 5.524088 6.711348 8.681665 7.993105 5.787329 45 H 4.824049 5.490434 7.199773 6.328503 4.282893 46 H 5.802482 6.807017 8.362262 6.283834 3.965538 47 H 5.430544 6.941650 8.820982 7.491658 5.123265 48 H 6.718710 8.074663 9.859140 7.989104 5.622491 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327993 47 H 4.723717 6.817596 6.074912 4.769187 4.904307 48 H 3.318256 5.105215 4.706134 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190282882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791855796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000009 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2685 2544. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000186 0.000003739 0.000001165 2 9 0.000002227 0.000003272 0.000001490 3 9 -0.000001356 -0.000001122 -0.000000680 4 8 -0.000000716 -0.000000812 -0.000000446 5 7 0.000003677 -0.000000753 0.000000180 6 7 0.000003239 -0.000002514 -0.000000027 7 7 0.000005338 -0.000002002 0.000000342 8 7 -0.000001202 0.000000751 0.000000194 9 7 -0.000003180 -0.000005812 -0.000002540 10 6 0.000004327 -0.000003473 -0.000000155 11 6 0.000004417 -0.000000291 0.000001035 12 6 0.000002118 0.000000265 0.000000540 13 6 0.000000361 0.000000644 0.000000215 14 6 -0.000000782 0.000002249 0.000000567 15 6 -0.000002587 0.000002596 0.000000321 16 6 -0.000000398 0.000002162 0.000000596 17 6 -0.000000331 0.000002547 0.000000728 18 6 -0.000000878 0.000000910 -0.000000048 19 6 -0.000002427 -0.000004952 -0.000001814 20 6 -0.000001400 -0.000000519 -0.000000418 21 6 -0.000001031 -0.000000495 -0.000000584 22 6 -0.000001524 -0.000001854 -0.000000855 23 6 -0.000002422 -0.000003209 -0.000001634 24 6 -0.000002644 -0.000003307 -0.000001705 25 6 -0.000002480 -0.000001798 -0.000001041 26 6 0.000000334 0.000000868 0.000000386 27 6 -0.000000504 -0.000000227 -0.000000315 28 6 -0.000000624 -0.000000015 0.000000103 29 6 0.000000405 0.000001296 0.000000464 30 6 0.000001411 0.000002387 0.000000916 31 6 0.000001211 0.000002240 0.000001047 32 1 0.000004638 -0.000004602 -0.000000556 33 1 0.000004823 0.000000707 0.000001225 34 1 -0.000000908 -0.000000845 -0.000000395 35 1 0.000000002 0.000003519 0.000001105 36 1 -0.000000229 0.000003062 0.000000901 37 1 -0.000000292 0.000000517 0.000000124 38 1 -0.000001080 -0.000001918 -0.000000776 39 1 -0.000003367 -0.000004391 -0.000002069 40 1 -0.000002602 -0.000001918 -0.000001116 41 1 -0.000001320 -0.000001269 -0.000000699 42 1 0.000000407 0.000001418 0.000000553 43 1 0.000002116 0.000003425 0.000001530 44 1 0.000002804 0.000001692 0.000001078 45 1 0.000002117 -0.000000012 0.000000462 46 1 -0.000003396 0.000001399 -0.000000236 47 1 -0.000003381 0.000003661 0.000000495 48 1 -0.000002728 0.000002784 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000063 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.59D-11 DEPred=-5.02D-12 R= 7.16D+00 Trust test= 7.16D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.35123710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21750 0.78250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 -0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 -0.00000 0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86650 A24 1.90107 0.00000 0.00000 -0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 -0.00000 0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 -0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 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2.06906 A73 2.07445 -0.00000 -0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 -0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 0.00000 2.05723 A83 2.15146 -0.00000 -0.00000 0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 -0.00000 0.00000 -0.00000 3.14204 D1 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 -0.00000 0.00000 -0.00000 3.13344 D3 0.00541 0.00000 -0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 -0.00000 -0.00000 -0.00000 -3.11931 D5 1.22899 0.00000 -0.00001 -0.00000 -0.00001 1.22898 D6 -0.86698 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.441389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100691 6.703116 2 9 0 -1.707140 11.025980 3.033197 3 9 0 2.316908 9.183277 -0.078967 4 8 0 1.179268 8.317540 4.484317 5 7 0 1.080572 11.284220 4.983509 6 7 0 2.361964 11.070298 5.345126 7 7 0 2.167755 13.017914 4.215783 8 7 0 -0.478476 7.325598 6.511441 9 7 0 3.572285 4.011926 12.032587 10 6 0 2.969808 12.137011 4.863586 11 6 0 0.986145 12.441976 4.309054 12 6 0 0.046441 10.312768 5.238649 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255964 8.316075 4.393502 15 6 0 -1.256763 7.085936 3.485358 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169911 7.374460 8.070358 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523535 11.316130 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204452 6.282052 10.080700 22 6 0 0.690299 5.670412 10.936741 23 6 0 1.888760 5.153190 10.434664 24 6 0 2.176265 5.255917 9.071131 25 6 0 1.271764 5.867270 8.223115 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313092 9.636221 0.689992 29 6 0 0.414740 10.538067 0.151303 30 6 0 -0.614915 11.000267 0.959064 31 6 0 -0.705586 10.541008 2.257560 32 1 0 4.028925 12.287443 4.991146 33 1 0 0.050759 12.814644 3.926049 34 1 0 1.005183 7.864192 5.326176 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727082 7.230734 8.979678 37 1 0 -1.118475 6.693121 10.485077 38 1 0 0.472192 5.595941 11.992048 39 1 0 3.102202 4.855684 8.684532 40 1 0 1.487700 5.941791 7.167870 41 1 0 1.940028 8.476312 2.378069 42 1 0 0.523893 10.870665 -0.869992 43 1 0 -1.342561 11.711134 0.596731 44 1 0 -0.908171 10.830489 5.204901 45 1 0 0.196289 9.918732 6.241035 46 1 0 -0.403632 6.452333 3.719980 47 1 0 -2.170083 6.510801 3.625974 48 1 0 -1.192583 7.383744 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380457 3.412001 5.618820 3.010004 0.000000 6 N 6.194145 4.680234 5.743140 3.117281 1.348515 7 N 7.487583 4.514546 5.759476 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520608 9 N 9.329093 12.572124 13.229081 9.013391 10.429975 10 C 7.358584 5.143789 5.794795 4.235356 2.076258 11 C 6.300204 3.299491 5.625368 4.132673 1.343207 12 C 3.965940 2.906499 5.891333 2.415213 1.441611 13 C 3.993320 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753540 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996608 5.948151 18 C 2.538659 6.272749 8.765815 4.104599 5.463183 19 C 8.172584 11.461548 12.321229 7.984616 9.424868 20 C 3.975885 7.546077 9.495911 4.779376 6.238430 21 C 4.689342 8.627295 10.862467 6.113705 7.256330 22 C 6.060636 9.843568 11.676124 6.991434 8.191954 23 C 6.749771 10.109494 11.267712 6.776659 8.243651 24 C 6.283675 9.210381 9.958325 5.604141 7.365435 25 C 4.971442 7.900722 9.000710 4.471128 6.314661 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376239 31 C 5.526340 1.356437 4.054412 3.668097 3.342682 32 H 8.275954 6.190904 6.186508 4.912998 3.114369 33 H 6.216885 2.662088 5.861945 4.670026 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848237 37 H 4.411790 8.640065 11.384276 6.627781 7.495415 38 H 6.754909 10.700272 12.727189 8.017049 9.046892 39 H 7.106426 9.650903 9.805288 5.772688 7.688344 40 H 4.913500 7.290508 7.981946 3.597328 5.786080 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263176 2.557091 4.498704 5.743642 5.029677 44 H 3.697305 2.322255 6.405754 3.345379 2.051825 45 H 3.621530 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805107 5.412152 2.562962 5.210230 47 H 3.540002 4.577395 6.403265 3.901180 5.932553 48 H 4.648209 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798348 12.007620 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852398 0.000000 11 C 2.201777 1.317803 5.759596 11.722065 2.082169 12 C 2.438614 3.586647 3.289183 9.914121 3.466210 13 C 3.203347 4.417492 2.956322 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133743 10.287097 6.728802 16 C 4.966561 6.461945 1.301183 8.865993 6.184526 17 C 6.451667 8.094545 2.300774 7.744592 7.705971 18 C 5.729325 7.612618 1.376286 6.844229 7.034465 19 C 8.872492 11.090195 6.465631 1.159209 9.981149 20 C 6.207569 8.282581 2.455603 5.378171 7.503032 21 C 7.206903 9.241020 3.728765 4.819448 8.460186 22 C 7.951062 10.066773 4.867130 3.501042 9.159490 23 C 7.819174 10.030264 5.070981 2.586522 8.998851 24 C 6.908301 9.155494 4.228859 3.502371 8.104480 25 C 6.045069 8.245800 2.849542 4.821491 7.312963 26 C 3.636328 4.166632 4.412748 11.318213 4.269683 27 C 4.016405 4.537238 5.171993 11.535200 4.479393 28 C 4.982668 4.959587 6.514443 12.860448 5.139801 29 C 5.572320 5.073727 7.181166 13.918531 5.593801 30 C 5.301344 4.735016 6.659631 13.747453 5.421045 31 C 4.384413 4.269167 5.337222 12.509206 4.779866 32 H 2.094159 2.144465 6.873708 10.875412 1.077325 33 H 3.224622 2.146377 6.090481 12.474171 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915544 6.010555 36 H 7.338298 8.952406 3.340273 7.704739 8.571367 37 H 7.595540 9.492437 4.074237 5.620215 8.828995 38 H 8.815974 10.882597 5.825164 3.481569 9.991929 39 H 7.093731 9.352268 4.862516 3.484591 8.224042 40 H 5.512560 7.697324 2.492323 5.633413 6.774003 41 H 3.963612 4.904610 4.925248 10.761261 4.543012 42 H 6.484293 5.760041 8.249715 14.926873 6.360822 43 H 6.056520 5.208410 7.413727 14.635994 6.081444 44 H 3.281913 3.901859 3.765096 10.638824 4.106363 45 H 2.611304 4.194431 2.693096 8.934751 3.809270 46 H 5.622741 7.068571 2.925824 9.532205 6.708464 47 H 6.654618 7.842654 3.442578 10.482857 7.720389 48 H 5.887550 6.796170 4.133661 11.228724 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056048 4.643754 4.773397 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656938 4.326851 19 C 10.731127 8.839310 8.886177 8.882825 9.191945 20 C 7.543386 5.242826 5.252543 4.913264 5.438678 21 C 8.524909 6.305163 6.508578 6.130835 6.726969 22 C 9.479864 7.377959 7.568578 7.321300 7.830572 23 C 9.563692 7.550759 7.589126 7.509245 7.869096 24 C 8.702482 6.692968 6.547915 6.559342 6.807020 25 C 7.656905 5.492805 5.293718 5.201152 5.506808 26 C 3.283850 2.527462 1.516873 2.516005 3.004834 27 C 4.009353 3.634206 2.525313 3.555684 3.569901 28 C 4.590944 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892531 34 H 4.689457 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922110 5.584502 5.823327 4.937121 5.689496 37 H 8.696092 6.479497 6.811935 6.305566 7.012096 38 H 10.303433 8.248523 8.534341 8.253699 8.807562 39 H 9.009679 7.140838 6.878928 7.027151 7.141850 40 H 7.118763 4.990447 4.561761 4.567497 4.733080 41 H 4.512769 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152618 5.413148 6.115406 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738288 27 C 4.829364 7.190209 6.534546 10.544227 7.368998 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487904 7.718812 10.087103 8.021647 33 H 5.477093 7.190429 7.022122 11.446146 8.014730 34 H 2.480548 4.225114 3.214555 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812466 6.928054 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663365 4.600721 9.539932 5.745621 45 H 2.628581 3.926658 3.452491 7.857412 4.313116 46 H 2.745294 4.784960 4.142601 8.473586 5.016048 47 H 2.699471 4.527521 4.395828 9.379245 5.559913 48 H 3.427649 5.714220 5.375812 10.151177 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150413 7.057276 28 C 10.086565 11.005062 10.741862 9.496085 8.423458 29 C 10.820812 11.836201 11.701160 10.515104 9.365093 30 C 10.277853 11.387052 11.412435 10.324431 9.092505 31 C 8.921399 10.049845 10.130362 9.091865 7.832087 32 H 8.938107 9.501664 9.225495 8.337924 7.698453 33 H 8.978842 10.029898 10.219500 9.387438 8.259638 34 H 5.154791 6.032433 5.850375 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093171 8.715187 7.431275 6.435700 42 H 11.895525 12.902297 12.741571 11.536103 10.405665 43 H 10.987078 12.146548 12.256956 11.219065 9.957267 44 H 6.704992 7.876261 8.210053 7.452338 6.204456 45 H 5.303683 6.351529 6.569731 5.802723 4.636769 46 H 6.366115 7.340962 7.213169 6.059876 4.840193 47 H 6.751260 7.895274 8.042112 7.079210 5.778767 48 H 7.782362 8.869583 8.853202 7.735898 6.466308 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153254 5.736257 6.288619 6.283292 33 H 3.376234 4.281194 4.708282 4.423120 3.540916 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530387 9.937289 9.110481 37 H 8.322774 9.153671 10.512757 11.131992 10.466613 38 H 10.034780 10.649474 12.031935 12.830867 12.333502 39 H 8.112806 8.187435 9.485100 10.598487 10.547783 40 H 5.856726 6.111269 7.459371 8.456312 8.280002 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913841 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919817 4.151888 0.000000 34 H 4.416840 5.368465 5.232423 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333934 8.027180 5.261097 5.198824 37 H 9.092235 9.379523 9.047707 5.700490 6.826215 38 H 10.981853 10.316936 10.832710 7.061366 8.935766 39 H 9.387658 8.350506 9.762146 4.972642 8.039954 40 H 7.076330 7.173789 7.733712 2.705602 5.586093 41 H 3.358089 5.071132 4.978624 3.152771 4.414233 42 H 3.376666 6.974629 5.196626 6.903841 5.945103 43 H 2.129151 6.963898 3.774047 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381844 2.560853 3.053911 47 H 4.501097 8.582598 6.690337 3.847683 2.510263 48 H 3.199827 7.603749 5.766099 3.659103 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846343 10.142962 7.364176 5.437885 42 H 10.992449 12.210112 13.901707 11.580873 9.477866 43 H 9.605450 11.090989 13.059179 11.496332 9.191059 44 H 5.524094 6.711356 8.681662 7.993074 5.787298 45 H 4.824064 5.490452 7.199777 6.328464 4.282852 46 H 5.802478 6.807019 8.362271 6.283863 3.965569 47 H 5.430534 6.941643 8.820985 7.491690 5.123298 48 H 6.718705 8.074663 9.859146 7.989127 5.622513 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817597 6.074913 4.769186 4.904309 48 H 3.318258 5.105216 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190473482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792046415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000008 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1365 31. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000023 0.000003815 0.000001199 2 9 0.000002244 0.000003250 0.000001470 3 9 -0.000001369 -0.000001117 -0.000000675 4 8 -0.000000679 -0.000000815 -0.000000400 5 7 0.000003342 -0.000000771 0.000000351 6 7 0.000003179 -0.000002592 -0.000000128 7 7 0.000005251 -0.000002045 0.000000414 8 7 -0.000001116 0.000000786 -0.000000047 9 7 -0.000003124 -0.000005869 -0.000002517 10 6 0.000004443 -0.000003196 -0.000000149 11 6 0.000004562 -0.000000577 0.000000813 12 6 0.000002213 0.000000412 0.000000577 13 6 0.000000284 0.000000692 0.000000208 14 6 -0.000000722 0.000002322 0.000000628 15 6 -0.000002656 0.000002573 0.000000277 16 6 -0.000000693 0.000002188 0.000000498 17 6 -0.000000432 0.000002544 0.000000724 18 6 -0.000000989 0.000000926 0.000000192 19 6 -0.000002695 -0.000004754 -0.000002022 20 6 -0.000001405 -0.000000513 -0.000000445 21 6 -0.000000981 -0.000000519 -0.000000366 22 6 -0.000001429 -0.000001882 -0.000000892 23 6 -0.000002338 -0.000003275 -0.000001536 24 6 -0.000002707 -0.000003325 -0.000001609 25 6 -0.000002293 -0.000001921 -0.000001073 26 6 0.000000299 0.000000923 0.000000326 27 6 -0.000000624 -0.000000211 -0.000000136 28 6 -0.000000537 -0.000000016 -0.000000066 29 6 0.000000393 0.000001312 0.000000469 30 6 0.000001319 0.000002388 0.000001089 31 6 0.000001345 0.000002116 0.000000978 32 1 0.000004648 -0.000004620 -0.000000523 33 1 0.000004902 0.000000747 0.000001241 34 1 -0.000000889 -0.000000839 -0.000000436 35 1 0.000000040 0.000003444 0.000001116 36 1 -0.000000219 0.000003024 0.000000917 37 1 -0.000000294 0.000000560 0.000000119 38 1 -0.000001083 -0.000001879 -0.000000821 39 1 -0.000003394 -0.000004408 -0.000002091 40 1 -0.000002616 -0.000001933 -0.000001160 41 1 -0.000001310 -0.000001260 -0.000000680 42 1 0.000000427 0.000001414 0.000000524 43 1 0.000002108 0.000003423 0.000001513 44 1 0.000002871 0.000001660 0.000001111 45 1 0.000002113 -0.000000020 0.000000425 46 1 -0.000003375 0.000001399 -0.000000241 47 1 -0.000003335 0.000003692 0.000000495 48 1 -0.000002705 0.000002748 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000019 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= 3.64D-11 DEPred=-2.44D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.25455427D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 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 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.131795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901557 8.100706 6.703122 2 9 0 -1.707146 11.025973 3.033189 3 9 0 2.316917 9.183279 -0.078960 4 8 0 1.179270 8.317549 4.484323 5 7 0 1.080564 11.284227 4.983510 6 7 0 2.361953 11.070313 5.345140 7 7 0 2.167746 13.017920 4.215782 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572281 4.011905 12.032576 10 6 0 2.969798 12.137025 4.863599 11 6 0 0.986139 12.441978 4.309046 12 6 0 0.046433 10.312774 5.238647 13 6 0 0.063907 9.133636 4.236212 14 6 0 -1.255962 8.316074 4.393503 15 6 0 -1.256754 7.085932 3.485361 16 6 0 -1.425136 7.892695 5.822012 17 6 0 -2.169905 7.374474 8.070363 18 6 0 -0.876118 7.028291 7.795050 19 6 0 2.818153 4.523518 11.316121 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204440 6.282068 10.080702 22 6 0 0.690310 5.670423 10.936741 23 6 0 1.888759 5.153179 10.434658 24 6 0 2.176253 5.255890 9.071122 25 6 0 1.271754 5.867248 8.223108 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219473 9.178811 1.991255 28 6 0 1.313098 9.636221 0.689994 29 6 0 0.414743 10.538061 0.151301 30 6 0 -0.614916 11.000259 0.959059 31 6 0 -0.705588 10.541003 2.257556 32 1 0 4.028912 12.287462 4.991168 33 1 0 0.050755 12.814640 3.926029 34 1 0 1.005183 7.864198 5.326181 35 1 0 -2.084650 8.969939 4.122700 36 1 0 -2.727074 7.230753 8.979686 37 1 0 -1.118453 6.693155 10.485084 38 1 0 0.472210 5.595965 11.992051 39 1 0 3.102182 4.855640 8.684519 40 1 0 1.487682 5.941757 7.167861 41 1 0 1.940034 8.476319 2.378076 42 1 0 0.523897 10.870657 -0.869994 43 1 0 -1.342564 11.711122 0.596723 44 1 0 -0.908180 10.830492 5.204895 45 1 0 0.196278 9.918740 6.241035 46 1 0 -0.403620 6.452334 3.719988 47 1 0 -2.170071 6.510794 3.625977 48 1 0 -1.192571 7.383737 2.440347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380442 3.412004 5.618822 3.010002 0.000000 6 N 6.194127 4.680240 5.743152 3.117283 1.348515 7 N 7.487569 4.514551 5.759474 4.810685 2.185650 8 N 2.551247 5.225003 7.395849 2.800232 4.520612 9 N 9.329093 12.572131 13.229073 9.013390 10.429989 10 C 7.358568 5.143796 5.794805 4.235355 2.076258 11 C 6.300192 3.299494 5.625361 4.132667 1.343207 12 C 3.965927 2.906499 5.891333 2.415212 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753549 3.991395 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299315 17 C 1.712331 6.238647 9.477068 4.996604 5.948141 18 C 2.538659 6.272750 8.765813 4.104597 5.463181 19 C 8.172584 11.461554 12.321221 7.984615 9.424881 20 C 3.975885 7.546081 9.495907 4.779374 6.238434 21 C 4.689343 8.627294 10.862459 6.113698 7.256321 22 C 6.060637 9.843569 11.676116 6.991427 8.191951 23 C 6.749771 10.109500 11.267706 6.776658 8.243661 24 C 6.283675 9.210390 9.958322 5.604146 7.365457 25 C 4.971441 7.900731 9.000709 4.471134 6.314682 26 C 5.202098 2.364523 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604810 29 C 7.737241 3.611890 2.346640 4.928514 4.934605 30 C 6.828645 2.344278 3.602020 4.779490 4.376242 31 C 5.526336 1.356437 4.054412 3.668097 3.342685 32 H 8.275936 6.190912 6.186524 4.912999 3.114370 33 H 6.216877 2.662087 5.861929 4.670018 2.126249 34 H 4.149039 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088780 3.348068 4.014411 36 H 2.443360 7.127747 10.550510 6.053837 6.848224 37 H 4.411791 8.640059 11.384266 6.627769 7.495394 38 H 6.754910 10.700271 12.727179 8.017040 9.046882 39 H 7.106425 9.650916 9.805288 5.772698 7.688377 40 H 4.913498 7.290520 7.981949 3.597343 5.786114 41 H 6.502931 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894441 43 H 7.263172 2.557091 4.498704 5.743642 5.029681 44 H 3.697292 2.322254 6.405754 3.345378 2.051825 45 H 3.621513 3.890921 6.706739 2.572183 2.056182 46 H 4.225625 4.805107 5.412152 2.562963 5.210229 47 H 3.540016 4.577394 6.403264 3.901181 5.932553 48 H 4.648218 3.725873 4.679932 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683943 0.000000 9 N 9.798358 12.007635 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852409 0.000000 11 C 2.201777 1.317803 5.759600 11.722081 2.082169 12 C 2.438614 3.586647 3.289189 9.914133 3.466210 13 C 3.203351 4.417490 2.956324 9.966149 4.225892 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888338 3.133737 10.287084 6.728805 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451651 8.094535 2.300774 7.744592 7.705957 18 C 5.729319 7.612616 1.376286 6.844229 7.034460 19 C 8.872500 11.090208 6.465630 1.159209 9.981158 20 C 6.207567 8.282584 2.455603 5.378171 7.503031 21 C 7.206886 9.241010 3.728764 4.819448 8.460169 22 C 7.951050 10.066768 4.867129 3.501042 9.159479 23 C 7.819180 10.030274 5.070980 2.586522 8.998858 24 C 6.908324 9.155518 4.228859 3.502371 8.104504 25 C 6.045090 8.245821 2.849542 4.821491 7.312985 26 C 3.636336 4.166632 4.412749 11.318213 4.269690 27 C 4.016414 4.537236 5.171993 11.535196 4.479400 28 C 4.982680 4.959586 6.514442 12.860443 5.139810 29 C 5.572332 5.073729 7.181165 13.918529 5.593813 30 C 5.301355 4.735020 6.659632 13.747454 5.421056 31 C 4.384421 4.269171 5.337223 12.509209 4.779875 32 H 2.094159 2.144465 6.873710 10.875421 1.077325 33 H 3.224622 2.146377 6.090487 12.474189 3.139906 34 H 3.481430 5.398647 1.973874 8.148981 4.725541 35 H 5.067367 5.871771 3.315077 10.915545 6.010557 36 H 7.338279 8.952393 3.340273 7.704739 8.571348 37 H 7.595509 9.492413 4.074236 5.620216 8.828964 38 H 8.815953 10.882583 5.825163 3.481570 9.991908 39 H 7.093768 9.352304 4.862516 3.484591 8.224081 40 H 5.512599 7.697359 2.492323 5.633413 6.774041 41 H 3.963620 4.904606 4.925246 10.761254 4.543017 42 H 6.484305 5.760044 8.249714 14.926870 6.360834 43 H 6.056530 5.208416 7.413728 14.635997 6.081455 44 H 3.281913 3.901860 3.765103 10.638839 4.106363 45 H 2.611301 4.194432 2.693103 8.934766 3.809269 46 H 5.622744 7.068569 2.925815 9.532188 6.708465 47 H 6.654621 7.842654 3.442571 10.482842 7.720390 48 H 5.887555 6.796170 4.133656 11.228711 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435250 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643746 4.773393 3.903999 4.683945 18 C 6.702852 4.263112 4.240454 3.656937 4.326849 19 C 10.731141 8.839322 8.886180 8.882823 9.191933 20 C 7.543391 5.242831 5.252544 4.913263 5.438672 21 C 8.524904 6.305159 6.508573 6.130833 6.726967 22 C 9.479864 7.377959 7.568575 7.321298 7.830567 23 C 9.563704 7.550769 7.589128 7.509243 7.869085 24 C 8.702506 6.692987 6.547922 6.559341 6.807005 25 C 7.656927 5.492824 5.293726 5.201151 5.506795 26 C 3.283845 2.527462 1.516873 2.516005 3.004834 27 C 4.009346 3.634206 2.525313 3.555684 3.569901 28 C 4.590937 4.769949 3.793247 4.696683 4.574078 29 C 4.608495 5.105634 4.333819 5.071958 5.082032 30 C 3.983006 4.384620 3.832076 4.405813 4.702777 31 C 3.268678 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825299 3.694073 4.707774 5.892526 34 H 4.689455 2.631043 1.919768 2.487339 3.018389 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584493 5.823322 4.937121 5.689500 37 H 8.696075 6.479483 6.811925 6.305564 7.012098 38 H 10.303426 8.248517 8.534335 8.253697 8.807559 39 H 9.009713 7.140864 6.878939 7.027150 7.141831 40 H 7.118794 4.990476 4.561775 4.567496 4.733061 41 H 4.512760 3.891164 2.721137 3.781800 3.657692 42 H 5.431867 6.152618 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664884 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176913 4.172754 2.770280 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815893 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466134 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534544 10.544224 7.368996 28 C 6.072513 8.468568 7.878818 11.887788 8.745109 29 C 6.522275 8.910681 8.509506 12.907529 9.521501 30 C 5.827668 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779370 6.559883 11.431732 7.715896 32 H 7.053433 8.487887 7.718805 10.087110 8.021644 33 H 5.477093 7.190427 7.022125 11.446163 8.014738 34 H 2.480547 4.225110 3.214553 7.094110 3.811793 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274639 9.812460 6.928050 42 H 7.579574 9.970449 9.581587 13.930226 10.590079 43 H 6.472314 8.680225 8.600139 13.560189 9.809273 44 H 3.046101 4.663359 4.600724 9.539946 5.745628 45 H 2.628578 3.926646 3.452490 7.857426 4.313122 46 H 2.745294 4.784963 4.142597 8.473571 5.016039 47 H 2.699472 4.527528 4.395826 9.379231 5.559906 48 H 3.427650 5.714224 5.375809 10.151165 6.475843 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015828 9.055594 9.005371 7.893693 6.682498 27 C 8.709638 9.623436 9.377884 8.150414 7.057278 28 C 10.086558 11.005055 10.741858 9.496086 8.423459 29 C 10.820807 11.836196 11.701158 10.515106 9.365096 30 C 10.277849 11.387050 11.412437 10.324436 9.092510 31 C 8.921395 10.049843 10.130364 9.091871 7.832093 32 H 8.938086 9.501647 9.225499 8.337948 7.698473 33 H 8.978843 10.029903 10.219515 9.387461 8.259659 34 H 5.154784 6.032428 5.850374 4.711610 3.528606 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911344 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378963 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079687 41 H 8.291197 9.093163 8.715182 7.431274 6.435701 42 H 11.895519 12.902292 12.741568 11.536104 10.405667 43 H 10.987075 12.146547 12.256959 11.219071 9.957273 44 H 6.704992 7.876265 8.210066 7.452358 6.204475 45 H 5.303678 6.351529 6.569744 5.802746 4.636792 46 H 6.366110 7.340953 7.213154 6.059857 4.840175 47 H 6.751259 7.895269 8.042099 7.079190 5.778748 48 H 7.782359 8.869577 8.853191 7.735884 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153515 5.153264 5.736272 6.288635 6.283306 33 H 3.376223 4.281181 4.708267 4.423106 3.540905 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235174 8.258833 9.530385 9.937287 9.110479 37 H 8.322765 9.153661 10.512747 11.131983 10.466606 38 H 10.034774 10.649465 12.031926 12.830860 12.333497 39 H 8.112814 8.187440 9.485104 10.598492 10.547791 40 H 5.856737 6.111276 7.459376 8.456318 8.280011 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040054 3.796814 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739185 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368466 5.232421 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760876 9.333913 8.027177 5.261093 5.198826 37 H 9.092228 9.379486 9.047697 5.700479 6.826215 38 H 10.981849 10.316909 10.832710 7.061358 8.935766 39 H 9.387668 8.350547 9.762177 4.972651 8.039954 40 H 7.076340 7.173828 7.733741 2.705618 5.586093 41 H 3.358089 5.071140 4.978610 3.152770 4.414233 42 H 3.376666 6.974646 5.196612 6.903841 5.945102 43 H 2.129151 6.963913 3.774039 6.532880 4.527393 44 H 2.968443 5.152021 2.547920 3.531936 2.452934 45 H 4.131426 4.675692 3.710346 2.390068 3.254259 46 H 4.352828 7.437201 6.381837 2.560848 3.053911 47 H 4.501097 8.582600 6.690334 3.847680 2.510263 48 H 3.199827 7.603755 5.766092 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267795 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846332 10.142951 7.364178 5.437891 42 H 10.992448 12.210104 13.901700 11.580877 9.477872 43 H 9.605449 11.090983 13.059176 11.496341 9.191067 44 H 5.524088 6.711347 8.681662 7.993100 5.787324 45 H 4.824051 5.490434 7.199771 6.328496 4.282887 46 H 5.802482 6.807019 8.362265 6.283840 3.965544 47 H 5.430542 6.941650 8.820984 7.491664 5.123271 48 H 6.718709 8.074663 9.859142 7.989109 5.622495 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650570 4.327994 47 H 4.723718 6.817597 6.074912 4.769186 4.904307 48 H 3.318257 5.105216 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190486120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792059039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000004 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3139 2650. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000178 0.000003778 0.000001181 2 9 0.000002193 0.000003281 0.000001510 3 9 -0.000001403 -0.000001105 -0.000000645 4 8 -0.000000697 -0.000000831 -0.000000431 5 7 0.000003564 -0.000000826 0.000000272 6 7 0.000003268 -0.000002528 -0.000000071 7 7 0.000005340 -0.000002008 0.000000366 8 7 -0.000001163 0.000000739 0.000000173 9 7 -0.000003093 -0.000005877 -0.000002468 10 6 0.000004328 -0.000003398 -0.000000142 11 6 0.000004460 -0.000000338 0.000000928 12 6 0.000002128 0.000000311 0.000000565 13 6 0.000000352 0.000000657 0.000000269 14 6 -0.000000744 0.000002266 0.000000567 15 6 -0.000002605 0.000002575 0.000000299 16 6 -0.000000464 0.000002155 0.000000628 17 6 -0.000000329 0.000002538 0.000000717 18 6 -0.000000912 0.000000941 -0.000000043 19 6 -0.000002818 -0.000004682 -0.000002165 20 6 -0.000001401 -0.000000507 -0.000000471 21 6 -0.000000996 -0.000000528 -0.000000443 22 6 -0.000001316 -0.000001948 -0.000000911 23 6 -0.000002298 -0.000003291 -0.000001514 24 6 -0.000002704 -0.000003320 -0.000001491 25 6 -0.000002359 -0.000001871 -0.000001039 26 6 0.000000347 0.000000849 0.000000401 27 6 -0.000000498 -0.000000234 -0.000000317 28 6 -0.000000608 0.000000010 0.000000012 29 6 0.000000436 0.000001265 0.000000486 30 6 0.000001412 0.000002391 0.000000912 31 6 0.000001230 0.000002233 0.000000999 32 1 0.000004632 -0.000004613 -0.000000550 33 1 0.000004832 0.000000733 0.000001224 34 1 -0.000000912 -0.000000829 -0.000000420 35 1 -0.000000001 0.000003509 0.000001100 36 1 -0.000000233 0.000003044 0.000000907 37 1 -0.000000316 0.000000534 0.000000119 38 1 -0.000001098 -0.000001897 -0.000000838 39 1 -0.000003412 -0.000004370 -0.000002084 40 1 -0.000002614 -0.000001915 -0.000001128 41 1 -0.000001324 -0.000001265 -0.000000687 42 1 0.000000409 0.000001412 0.000000565 43 1 0.000002107 0.000003430 0.000001527 44 1 0.000002822 0.000001686 0.000001091 45 1 0.000002116 -0.000000014 0.000000439 46 1 -0.000003390 0.000001406 -0.000000236 47 1 -0.000003369 0.000003672 0.000000498 48 1 -0.000002719 0.000002776 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000046 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= 4.55D-13 DEPred=-2.13D-12 R=-2.13D-01 Trust test=-2.13D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.69073476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.609316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901584 8.100637 6.703094 2 9 0 -1.707122 11.026001 3.033224 3 9 0 2.316879 9.183277 -0.078988 4 8 0 1.179260 8.317507 4.484295 5 7 0 1.080602 11.284193 4.983506 6 7 0 2.362002 11.070248 5.345078 7 7 0 2.167780 13.017895 4.215791 8 7 0 -0.478476 7.325603 6.511442 9 7 0 3.572296 4.012000 12.032625 10 6 0 2.969843 12.136965 4.863545 11 6 0 0.986166 12.441969 4.309087 12 6 0 0.046466 10.312747 5.238653 13 6 0 0.063909 9.133618 4.236204 14 6 0 -1.255971 8.316076 4.393500 15 6 0 -1.256795 7.085946 3.485344 16 6 0 -1.425141 7.892683 5.822006 17 6 0 -2.169930 7.374414 8.070339 18 6 0 -0.876128 7.028271 7.795042 19 6 0 2.818164 4.523592 11.316159 20 6 0 0.069862 6.386681 8.713200 21 6 0 -0.204489 6.282005 10.080691 22 6 0 0.690267 5.670384 10.936741 23 6 0 1.888765 5.153228 10.434683 24 6 0 2.176301 5.256003 9.071162 25 6 0 1.271796 5.867338 8.223136 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219455 9.178800 1.991237 28 6 0 1.313074 9.636226 0.689982 29 6 0 0.414730 10.538088 0.151309 30 6 0 -0.614913 11.000294 0.959083 31 6 0 -0.705580 10.541024 2.257575 32 1 0 4.028966 12.287381 4.991074 33 1 0 0.050772 12.814656 3.926119 34 1 0 1.005181 7.864168 5.326160 35 1 0 -2.084650 8.969959 4.122714 36 1 0 -2.727108 7.230673 8.979653 37 1 0 -1.118542 6.693020 10.485055 38 1 0 0.472134 5.595875 11.992040 39 1 0 3.102267 4.855821 8.684577 40 1 0 1.487759 5.941895 7.167900 41 1 0 1.940007 8.476291 2.378041 42 1 0 0.523880 10.870695 -0.869984 43 1 0 -1.342552 11.711175 0.596762 44 1 0 -0.908142 10.830476 5.204921 45 1 0 0.196324 9.918702 6.241035 46 1 0 -0.403669 6.452330 3.719952 47 1 0 -2.170121 6.510821 3.625964 48 1 0 -1.192622 7.383764 2.440333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842772 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650096 4.215774 4.781975 0.000000 5 N 5.380503 3.411988 5.618814 3.010012 0.000000 6 N 6.194201 4.680213 5.743100 3.117276 1.348515 7 N 7.487626 4.514528 5.759484 4.810708 2.185649 8 N 2.551247 5.224990 7.395859 2.800230 4.520592 9 N 9.329093 12.572100 13.229110 9.013396 10.429929 10 C 7.358637 5.143765 5.794762 4.235360 2.076257 11 C 6.300241 3.299483 5.625395 4.132695 1.343207 12 C 3.965982 2.906496 5.891331 2.415214 1.441612 13 C 3.993338 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436923 3.823270 15 C 3.753511 3.991396 5.465748 2.906718 5.033209 16 C 1.731891 4.204105 7.105637 2.958522 4.299322 17 C 1.712331 6.238655 9.477076 4.996621 5.948182 18 C 2.538659 6.272743 8.765825 4.104607 5.463186 19 C 8.172585 11.461525 12.321255 7.984621 9.424826 20 C 3.975885 7.546065 9.495926 4.779382 6.238416 21 C 4.689340 8.627294 10.862493 6.113729 7.256352 22 C 6.060635 9.843561 11.676154 6.991455 8.191961 23 C 6.749772 10.109474 11.267735 6.776665 8.243616 24 C 6.283678 9.210350 9.958337 5.604128 7.365363 25 C 4.971444 7.900693 9.000718 4.471111 6.314593 26 C 5.202113 2.364523 3.614915 2.348164 2.873057 27 C 6.351928 3.614241 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604800 29 C 7.737248 3.611890 2.346640 4.928514 4.934591 30 C 6.828656 2.344278 3.602020 4.779490 4.376226 31 C 5.526352 1.356436 4.054412 3.668096 3.342670 32 H 8.276011 6.190877 6.186456 4.912998 3.114369 33 H 6.216910 2.662093 5.862000 4.670053 2.126249 34 H 4.149058 4.755138 5.716312 0.971883 3.437975 35 H 2.842791 2.357292 6.088782 3.348066 4.014407 36 H 2.443358 7.127756 10.550518 6.053856 6.848275 37 H 4.411786 8.640078 11.384309 6.627818 7.495475 38 H 6.754906 10.700272 12.727225 8.017079 9.046919 39 H 7.106429 9.650862 9.805293 5.772659 7.688239 40 H 4.913506 7.290469 7.981941 3.597282 5.785975 41 H 6.502938 4.497981 2.584348 2.245050 3.925728 42 H 8.761195 4.498501 2.586098 5.967964 5.894426 43 H 7.263184 2.557092 4.498704 5.743642 5.029663 44 H 3.697344 2.322255 6.405756 3.345379 2.051825 45 H 3.621587 3.890921 6.706735 2.572183 2.056184 46 H 4.225593 4.805107 5.412152 2.562961 5.210233 47 H 3.539956 4.577396 6.403268 3.901179 5.932554 48 H 4.648182 3.725872 4.679938 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842632 6.683926 0.000000 9 N 9.798314 12.007569 7.607377 0.000000 10 C 1.318799 1.356072 6.144565 10.852360 0.000000 11 C 2.201777 1.317803 5.759578 11.722009 2.082169 12 C 2.438614 3.586648 3.289161 9.914078 3.466210 13 C 3.203336 4.417498 2.956316 9.966139 4.225884 14 C 4.645501 5.818998 2.463983 10.009668 5.716435 15 C 5.694643 6.888344 3.133765 10.287141 6.728796 16 C 4.966571 6.461950 1.301182 8.865995 6.184534 17 C 6.451716 8.094575 2.300774 7.744592 7.706017 18 C 5.729344 7.612622 1.376286 6.844230 7.034481 19 C 8.872463 11.090149 6.465633 1.159209 9.981116 20 C 6.207572 8.282569 2.455604 5.378172 7.503032 21 C 7.206953 9.241046 3.728768 4.819448 8.460233 22 C 7.951095 10.066784 4.867133 3.501041 9.159522 23 C 7.819153 10.030227 5.070983 2.586522 8.998827 24 C 6.908229 9.155417 4.228860 3.502372 8.104405 25 C 6.045001 8.245730 2.849542 4.821492 7.312895 26 C 3.636301 4.166634 4.412746 11.318211 4.269663 27 C 4.016371 4.537247 5.171997 11.535214 4.479370 28 C 4.982629 4.959590 6.514447 12.860465 5.139767 29 C 5.572280 5.073720 7.181168 13.918539 5.593763 30 C 5.301309 4.735001 6.659629 13.747448 5.421008 31 C 4.384383 4.269156 5.337217 12.509196 4.779837 32 H 2.094159 2.144465 6.873703 10.875382 1.077325 33 H 3.224622 2.146378 6.090460 12.474106 3.139906 34 H 3.481417 5.398653 1.973876 8.148985 4.725537 35 H 5.067356 5.871763 3.315075 10.915544 6.010546 36 H 7.338358 8.952443 3.340273 7.704739 8.571423 37 H 7.595634 9.492503 4.074242 5.620214 8.829088 38 H 8.816034 10.882630 5.825168 3.481568 9.991989 39 H 7.093613 9.352153 4.862516 3.484593 8.223920 40 H 5.512439 7.697217 2.492321 5.633413 6.773885 41 H 3.963585 4.904627 4.925256 10.761285 4.542997 42 H 6.484251 5.760033 8.249717 14.926884 6.360781 43 H 6.056485 5.208389 7.413724 14.635982 6.081405 44 H 3.281916 3.901855 3.765069 10.638773 4.106363 45 H 2.611313 4.194431 2.693072 8.934698 3.809276 46 H 5.622734 7.068581 2.925853 9.532263 6.708462 47 H 6.654612 7.842657 3.442603 10.482911 7.720384 48 H 5.887534 6.796174 4.133680 11.228771 6.766904 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435266 1.547757 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864845 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891822 2.504388 1.499503 2.477731 17 C 7.056067 4.643776 4.773408 3.903997 4.683931 18 C 6.702846 4.263107 4.240458 3.656940 4.326861 19 C 10.731075 8.839271 8.886170 8.882833 9.191986 20 C 7.543364 5.242806 5.252541 4.913268 5.438701 21 C 8.524918 6.305172 6.508591 6.130840 6.726981 22 C 9.479859 7.377955 7.568587 7.321306 7.830592 23 C 9.563648 7.550724 7.589120 7.509252 7.869133 24 C 8.702407 6.692905 6.547894 6.559349 6.807069 25 C 7.656837 5.492744 5.293695 5.201158 5.506855 26 C 3.283867 2.527461 1.516873 2.516005 3.004835 27 C 4.009379 3.634205 2.525313 3.555684 3.569903 28 C 4.590967 4.769946 3.793247 4.696683 4.574080 29 C 4.608516 5.105631 4.333819 5.071959 5.082035 30 C 3.983015 4.384617 3.832076 4.405815 4.702779 31 C 3.268684 3.082938 2.547131 3.132970 3.707940 32 H 3.122121 4.452053 5.122277 6.637688 7.567127 33 H 1.077275 2.825299 3.694099 4.707785 5.892549 34 H 4.689463 2.631032 1.919766 2.487345 3.018405 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922133 5.584530 5.823339 4.937119 5.689481 37 H 8.696136 6.479537 6.811963 6.305572 7.012093 38 H 10.303446 8.248534 8.534358 8.253705 8.807575 39 H 9.009575 7.140752 6.878894 7.027157 7.141911 40 H 7.118663 4.990357 4.561719 4.567503 4.733143 41 H 4.512799 3.891165 2.721138 3.781801 3.657694 42 H 5.431886 6.152615 5.413148 6.115408 6.038544 43 H 4.442785 5.043027 4.676267 5.094056 5.453806 44 H 2.643450 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157135 2.844459 4.210687 46 H 6.176932 4.172756 2.770280 2.157229 1.088271 47 H 6.753318 4.687074 3.498907 2.164192 1.088442 48 H 5.815909 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218965 0.000000 21 C 4.713881 3.016262 2.496439 3.708750 1.398663 22 C 5.964401 4.393257 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709945 1.398043 26 C 3.835227 6.192210 5.724859 10.265297 6.738289 27 C 4.829365 7.190217 6.534553 10.544240 7.369008 28 C 6.072515 8.468576 7.878827 11.887807 8.745121 29 C 6.522277 8.910687 8.509512 12.907538 9.521507 30 C 5.827670 8.132346 7.910470 12.688685 9.048794 31 C 4.498516 6.779378 6.559883 11.431719 7.715891 32 H 7.053446 8.487958 7.718836 10.087079 8.021657 33 H 5.477091 7.190432 7.022105 11.446087 8.014697 34 H 2.480553 4.225129 3.214565 7.094113 3.811801 35 H 2.117326 4.258730 4.326277 9.775143 5.691029 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720399 2.721641 4.571084 2.155369 38 H 6.851591 5.052073 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755262 4.030533 2.676094 4.581443 2.143879 41 H 4.850331 7.106896 6.274653 9.812489 6.928070 42 H 7.579575 9.970455 9.581592 13.930238 10.590086 43 H 6.472315 8.680230 8.600137 13.560176 9.809266 44 H 3.046097 4.663378 4.600708 9.539883 5.745592 45 H 2.628590 3.926692 3.452489 7.857363 4.313092 46 H 2.745297 4.784954 4.142618 8.473642 5.016081 47 H 2.699470 4.527501 4.395837 9.379295 5.559938 48 H 3.427649 5.714209 5.375821 10.151220 6.475871 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015847 9.055609 9.005370 7.893674 6.682478 27 C 8.709667 9.623464 9.377899 8.150412 7.057272 28 C 10.086586 11.005083 10.741875 9.496088 8.423457 29 C 10.820828 11.836216 11.701166 10.515100 9.365088 30 C 10.277862 11.387059 11.412431 10.324417 9.092491 31 C 8.921406 10.049848 10.130354 9.091845 7.832068 32 H 8.938170 9.501711 9.225480 8.337851 7.698387 33 H 8.978833 10.029875 10.219448 9.387363 8.259570 34 H 5.154814 6.032452 5.850378 4.711591 3.528582 35 H 6.801294 8.063394 8.378330 7.512411 6.140477 36 H 2.911334 4.235936 5.266799 5.286882 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862352 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291234 9.093201 8.715208 7.431282 6.435703 42 H 11.895540 12.902313 12.741579 11.536102 10.405662 43 H 10.987082 12.146550 12.256947 11.219047 9.957250 44 H 6.704987 7.876244 8.210009 7.452272 6.204393 45 H 5.303694 6.351523 6.569687 5.802645 4.636693 46 H 6.366136 7.340993 7.213220 6.059942 4.840255 47 H 6.751265 7.895291 8.042156 7.079275 5.778829 48 H 7.782374 8.869605 8.853241 7.735948 6.466353 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373257 2.711267 2.385678 1.380301 32 H 5.153478 5.153217 5.736208 6.288565 6.283244 33 H 3.376271 4.281242 4.708334 4.423169 3.540954 34 H 3.182159 3.591083 4.972839 5.854705 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235186 8.258844 9.530393 9.937293 9.110486 37 H 8.322800 9.153702 10.512786 11.132016 10.466633 38 H 10.034798 10.649502 12.031963 12.830888 12.333514 39 H 8.112781 8.187424 9.485095 10.598475 10.547760 40 H 5.856696 6.111250 7.459357 8.456295 8.279978 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444130 4.433399 5.669313 6.125039 5.452244 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664250 3.040058 3.796818 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739138 0.000000 33 H 2.919848 4.151888 0.000000 34 H 4.416840 5.368461 5.232432 0.000000 35 H 2.801575 7.009682 4.402314 3.495442 0.000000 36 H 7.760885 9.334002 8.027184 5.261113 5.198819 37 H 9.092255 9.379634 9.047727 5.700525 6.826214 38 H 10.981863 10.317017 10.832702 7.061392 8.935764 39 H 9.387629 8.350378 9.762049 4.972613 8.039952 40 H 7.076299 7.173667 7.733623 2.705554 5.586093 41 H 3.358090 5.071104 4.978672 3.152776 4.414234 42 H 3.376667 6.974570 5.196674 6.903843 5.945104 43 H 2.129151 6.963849 3.774075 6.532879 4.527395 44 H 2.968444 5.152022 2.547905 3.531924 2.452930 45 H 4.131424 4.675702 3.710333 2.390053 3.254264 46 H 4.352828 7.437192 6.381866 2.560869 3.053911 47 H 4.501100 8.582589 6.690350 3.847695 2.510264 48 H 3.199828 7.603730 5.766123 3.659115 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267773 0.000000 38 H 4.688517 2.450506 0.000000 39 H 6.301476 4.942898 4.290057 0.000000 40 H 4.765344 4.284916 4.942019 2.467084 0.000000 41 H 8.180147 8.846380 10.142999 7.364173 5.437871 42 H 10.992453 12.210136 13.901729 11.580864 9.477854 43 H 9.605454 11.091005 13.059186 11.496305 9.191033 44 H 5.524113 6.711380 8.681659 7.992989 5.787214 45 H 4.824104 5.490501 7.199789 6.328362 4.282741 46 H 5.802468 6.807025 8.362296 6.283942 3.965651 47 H 5.430507 6.941624 8.820990 7.491773 5.123385 48 H 6.718690 8.074662 9.859162 7.989189 5.622572 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650568 4.328000 47 H 4.723720 6.817601 6.074916 4.769183 4.904315 48 H 3.318261 5.105219 4.706136 4.427606 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190957894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792530881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000025 -0.000026 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 1212 314. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 0.000004105 0.000001360 2 9 0.000002220 0.000003237 0.000001505 3 9 -0.000001586 -0.000001043 -0.000000528 4 8 -0.000000498 -0.000000834 -0.000000336 5 7 0.000002755 -0.000001023 0.000001049 6 7 0.000003283 -0.000002726 -0.000000612 7 7 0.000005069 -0.000002110 0.000000707 8 7 -0.000000956 0.000000818 -0.000000136 9 7 -0.000003047 -0.000005942 -0.000002523 10 6 0.000004470 -0.000002762 -0.000000052 11 6 0.000004910 -0.000000984 0.000000003 12 6 0.000002371 0.000000810 0.000000693 13 6 0.000000124 0.000000604 0.000000477 14 6 -0.000000525 0.000002503 0.000000586 15 6 -0.000002797 0.000002490 0.000000185 16 6 -0.000001103 0.000002053 0.000000537 17 6 -0.000000535 0.000002409 0.000000753 18 6 -0.000001014 0.000001069 0.000000205 19 6 -0.000002962 -0.000004553 -0.000002132 20 6 -0.000001507 -0.000000497 -0.000000416 21 6 -0.000000965 -0.000000506 -0.000000125 22 6 -0.000001614 -0.000001798 -0.000000887 23 6 -0.000002058 -0.000003438 -0.000001407 24 6 -0.000002830 -0.000003254 -0.000001770 25 6 -0.000002011 -0.000002111 -0.000001166 26 6 0.000000392 0.000000879 0.000000304 27 6 -0.000000620 -0.000000310 -0.000000005 28 6 -0.000000279 -0.000000024 -0.000000582 29 6 0.000000421 0.000001273 0.000000597 30 6 0.000001232 0.000002427 0.000001232 31 6 0.000001255 0.000002184 0.000000688 32 1 0.000004665 -0.000004674 -0.000000479 33 1 0.000004975 0.000000912 0.000001282 34 1 -0.000000927 -0.000000807 -0.000000528 35 1 0.000000042 0.000003374 0.000001086 36 1 -0.000000217 0.000002916 0.000000921 37 1 -0.000000254 0.000000570 0.000000110 38 1 -0.000001105 -0.000001860 -0.000000801 39 1 -0.000003358 -0.000004426 -0.000002120 40 1 -0.000002618 -0.000001944 -0.000001165 41 1 -0.000001349 -0.000001228 -0.000000591 42 1 0.000000470 0.000001400 0.000000496 43 1 0.000002104 0.000003417 0.000001525 44 1 0.000002923 0.000001609 0.000001167 45 1 0.000002107 -0.000000096 0.000000370 46 1 -0.000003313 0.000001417 -0.000000237 47 1 -0.000003246 0.000003782 0.000000516 48 1 -0.000002640 0.000002692 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005942 RMS 0.000002049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000095 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= 5.37D-11 DEPred=-3.61D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.65538715D-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: 0.37142 0.62858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 0.00000 1.85655 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 0.00000 2.10614 A44 2.24756 -0.00000 -0.00000 0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10839 A52 2.09817 0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 0.00000 2.09377 A60 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A61 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.10302 -0.00000 -0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 -0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06905 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 -0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 -0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 -0.00000 0.00000 2.12113 A78 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 -0.00000 0.00000 2.08337 A81 2.07430 -0.00000 -0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 -0.00000 0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 -0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 0.00001 -0.00000 0.00001 3.13344 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00001 0.00000 0.00001 -3.11931 D5 1.22896 0.00000 0.00002 0.00000 0.00002 1.22898 D6 -0.86700 0.00000 0.00002 0.00000 0.00002 -0.86699 D7 -2.94916 0.00000 0.00002 0.00000 0.00002 -2.94915 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00825 -0.00000 -0.00000 -0.00000 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 -0.00000 -0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35969 -0.00000 -0.00002 -0.00000 -0.00002 -1.35971 D15 2.78520 0.00000 -0.00002 -0.00000 -0.00002 2.78518 D16 0.73747 -0.00000 -0.00002 -0.00000 -0.00002 0.73745 D17 1.69611 -0.00000 -0.00002 -0.00000 -0.00002 1.69608 D18 -0.44219 -0.00000 -0.00002 -0.00000 -0.00003 -0.44222 D19 -2.48992 -0.00000 -0.00002 -0.00000 -0.00003 -2.48995 D20 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 -0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 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3.09503 D61 -1.09350 -0.00000 0.00000 -0.00000 0.00000 -1.09350 D62 1.00250 -0.00000 0.00000 -0.00000 0.00000 1.00251 D63 2.29850 -0.00000 -0.00004 -0.00000 -0.00004 2.29847 D64 -0.85233 -0.00000 -0.00003 -0.00000 -0.00003 -0.85236 D65 -1.84475 -0.00000 -0.00004 -0.00000 -0.00004 -1.84479 D66 1.28760 -0.00000 -0.00003 -0.00000 -0.00003 1.28757 D67 0.24644 -0.00000 -0.00004 -0.00000 -0.00004 0.24640 D68 -2.90439 -0.00000 -0.00003 -0.00000 -0.00003 -2.90442 D69 -0.00995 -0.00000 -0.00000 -0.00000 -0.00000 -0.00995 D70 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D71 3.11304 -0.00000 -0.00001 0.00000 -0.00001 3.11303 D72 -0.01970 0.00000 -0.00000 0.00000 -0.00000 -0.01970 D73 2.94169 -0.00000 -0.00003 0.00000 -0.00002 2.94166 D74 -0.19917 -0.00000 -0.00003 0.00000 -0.00002 -0.19919 D75 -0.20920 -0.00000 -0.00003 0.00000 -0.00003 -0.20923 D76 2.93313 -0.00000 -0.00003 0.00000 -0.00003 2.93311 D77 3.13640 -0.00000 -0.00000 0.00000 -0.00000 3.13640 D78 -0.01975 -0.00000 -0.00000 0.00000 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-0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.282669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100682 6.703112 2 9 0 -1.707137 11.025984 3.033201 3 9 0 2.316902 9.183276 -0.078971 4 8 0 1.179267 8.317534 4.484313 5 7 0 1.080578 11.284215 4.983508 6 7 0 2.361971 11.070290 5.345118 7 7 0 2.167760 13.017910 4.215784 8 7 0 -0.478476 7.325599 6.511441 9 7 0 3.572287 4.011939 12.032593 10 6 0 2.969815 12.137003 4.863579 11 6 0 0.986150 12.441974 4.309059 12 6 0 0.046445 10.312765 5.238649 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255965 8.316076 4.393502 15 6 0 -1.256769 7.085938 3.485356 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169915 7.374452 8.070355 18 6 0 -0.876122 7.028284 7.795047 19 6 0 2.818157 4.523545 11.316135 20 6 0 0.069866 6.386680 8.713199 21 6 0 -0.204460 6.282041 10.080698 22 6 0 0.690293 5.670405 10.936740 23 6 0 1.888761 5.153197 10.434667 24 6 0 2.176272 5.255934 9.071137 25 6 0 1.271771 5.867284 8.223119 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991249 28 6 0 1.313089 9.636221 0.689990 29 6 0 0.414738 10.538070 0.151304 30 6 0 -0.614915 11.000272 0.959067 31 6 0 -0.705585 10.541011 2.257563 32 1 0 4.028933 12.287432 4.991134 33 1 0 0.050763 12.814645 3.926060 34 1 0 1.005182 7.864188 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727087 7.230723 8.979674 37 1 0 -1.118489 6.693099 10.485073 38 1 0 0.472180 5.595926 11.992046 39 1 0 3.102216 4.855712 8.684541 40 1 0 1.487712 5.941813 7.167876 41 1 0 1.940024 8.476308 2.378064 42 1 0 0.523891 10.870669 -0.869991 43 1 0 -1.342560 11.711141 0.596737 44 1 0 -0.908166 10.830487 5.204904 45 1 0 0.196295 9.918727 6.241035 46 1 0 -0.403638 6.452333 3.719975 47 1 0 -2.170090 6.510805 3.625973 48 1 0 -1.192590 7.383748 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781975 0.000000 5 N 5.380465 3.411998 5.618819 3.010005 0.000000 6 N 6.194155 4.680230 5.743134 3.117280 1.348515 7 N 7.487591 4.514542 5.759477 4.810693 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520605 9 N 9.329093 12.572120 13.229085 9.013391 10.429967 10 C 7.358594 5.143785 5.794790 4.235357 2.076258 11 C 6.300211 3.299489 5.625373 4.132676 1.343207 12 C 3.965948 2.906498 5.891333 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753535 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238651 9.477071 4.996610 5.948157 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172584 11.461544 12.321233 7.984617 9.424861 20 C 3.975885 7.546075 9.495913 4.779377 6.238428 21 C 4.689342 8.627296 10.862472 6.113710 7.256335 22 C 6.060636 9.843568 11.676130 6.991438 8.191957 23 C 6.749771 10.109491 11.267716 6.776660 8.243645 24 C 6.283676 9.210375 9.958326 5.604138 7.365421 25 C 4.971442 7.900717 9.000711 4.471124 6.314648 26 C 5.202104 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737244 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376236 31 C 5.526342 1.356437 4.054412 3.668097 3.342680 32 H 8.275964 6.190900 6.186500 4.912998 3.114369 33 H 6.216890 2.662088 5.861953 4.670030 2.126249 34 H 4.149046 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088781 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053844 6.848244 37 H 4.411789 8.640069 11.384283 6.627789 7.495429 38 H 6.754909 10.700273 12.727196 8.017055 9.046899 39 H 7.106426 9.650894 9.805287 5.772682 7.688323 40 H 4.913501 7.290500 7.981944 3.597318 5.786059 41 H 6.502933 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263177 2.557091 4.498704 5.743642 5.029675 44 H 3.697312 2.322255 6.405755 3.345379 2.051825 45 H 3.621540 3.890921 6.706738 2.572183 2.056183 46 H 4.225614 4.805107 5.412151 2.562962 5.210230 47 H 3.539993 4.577395 6.403265 3.901180 5.932553 48 H 4.648204 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683937 0.000000 9 N 9.798342 12.007611 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852391 0.000000 11 C 2.201777 1.317803 5.759593 11.722055 2.082169 12 C 2.438614 3.586648 3.289179 9.914113 3.466210 13 C 3.203346 4.417493 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694651 6.888340 3.133747 10.287105 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184528 17 C 6.451676 8.094551 2.300774 7.744592 7.705980 18 C 5.729329 7.612619 1.376286 6.844229 7.034468 19 C 8.872486 11.090187 6.465631 1.159209 9.981143 20 C 6.207569 8.282579 2.455603 5.378171 7.503032 21 C 7.206914 9.241026 3.728765 4.819448 8.460196 22 C 7.951069 10.066777 4.867131 3.501042 9.159497 23 C 7.819170 10.030258 5.070981 2.586522 8.998847 24 C 6.908287 9.155479 4.228859 3.502371 8.104465 25 C 6.045055 8.245786 2.849542 4.821491 7.312950 26 C 3.636324 4.166632 4.412748 11.318212 4.269680 27 C 4.016399 4.537239 5.171994 11.535202 4.479390 28 C 4.982662 4.959587 6.514444 12.860450 5.139795 29 C 5.572313 5.073726 7.181166 13.918532 5.593795 30 C 5.301338 4.735013 6.659631 13.747452 5.421039 31 C 4.384408 4.269165 5.337221 12.509204 4.779862 32 H 2.094159 2.144465 6.873707 10.875406 1.077325 33 H 3.224622 2.146377 6.090478 12.474160 3.139906 34 H 3.481426 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338309 8.952413 3.340273 7.704739 8.571377 37 H 7.595560 9.492452 4.074238 5.620215 8.829015 38 H 8.815987 10.882605 5.825165 3.481569 9.991942 39 H 7.093707 9.352244 4.862516 3.484591 8.224018 40 H 5.512535 7.697302 2.492322 5.633413 6.773978 41 H 3.963608 4.904613 4.925249 10.761264 4.543010 42 H 6.484286 5.760040 8.249715 14.926874 6.360816 43 H 6.056514 5.208406 7.413727 14.635991 6.081437 44 H 3.281914 3.901858 3.765091 10.638815 4.106363 45 H 2.611305 4.194431 2.693092 8.934742 3.809271 46 H 5.622740 7.068572 2.925829 9.532215 6.708464 47 H 6.654617 7.842655 3.442582 10.482866 7.720388 48 H 5.887548 6.796171 4.133665 11.228732 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864836 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056052 4.643758 4.773399 3.903998 4.683940 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731118 8.839303 8.886176 8.882826 9.191952 20 C 7.543382 5.242822 5.252543 4.913265 5.438682 21 C 8.524913 6.305166 6.508581 6.130836 6.726971 22 C 9.479865 7.377959 7.568580 7.321301 7.830576 23 C 9.563684 7.550753 7.589125 7.509246 7.869102 24 C 8.702468 6.692956 6.547911 6.559343 6.807029 25 C 7.656892 5.492794 5.293713 5.201153 5.506817 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009357 3.634206 2.525313 3.555683 3.569901 28 C 4.590947 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567136 33 H 1.077275 2.825299 3.694082 4.707778 5.892533 34 H 4.689458 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922115 5.584508 5.823329 4.937120 5.689493 37 H 8.696103 6.479507 6.811941 6.305567 7.012095 38 H 10.303438 8.248526 8.534345 8.253700 8.807564 39 H 9.009658 7.140821 6.878921 7.027152 7.141861 40 H 7.118742 4.990429 4.561753 4.567498 4.733092 41 H 4.512774 3.891165 2.721138 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844456 4.210684 46 H 6.176919 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265298 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072513 8.468571 7.878821 11.887794 8.745113 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688689 9.048796 31 C 4.498515 6.779374 6.559883 11.431727 7.715895 32 H 7.053438 8.487914 7.718817 10.087099 8.021649 33 H 5.477093 7.190431 7.022119 11.446136 8.014725 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667641 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560184 9.809271 44 H 3.046100 4.663368 4.600719 9.539924 5.745616 45 H 2.628583 3.926665 3.452491 7.857403 4.313112 46 H 2.745295 4.784959 4.142604 8.473596 5.016054 47 H 2.699471 4.527517 4.395829 9.379253 5.559916 48 H 3.427649 5.714218 5.375813 10.151185 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055600 9.005371 7.893685 6.682489 27 C 8.709649 9.623446 9.377889 8.150412 7.057274 28 C 10.086569 11.005066 10.741864 9.496085 8.423457 29 C 10.820815 11.836204 11.701161 10.515103 9.365092 30 C 10.277855 11.387054 11.412435 10.324428 9.092502 31 C 8.921401 10.049846 10.130361 9.091861 7.832083 32 H 8.938120 9.501674 9.225492 8.337910 7.698439 33 H 8.978843 10.029896 10.219491 9.387424 8.259625 34 H 5.154796 6.032437 5.850375 4.711602 3.528596 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093177 8.715191 7.431275 6.435700 42 H 11.895528 12.902300 12.741572 11.536102 10.405664 43 H 10.987079 12.146549 12.256955 11.219061 9.957263 44 H 6.704992 7.876259 8.210045 7.452325 6.204444 45 H 5.303687 6.351529 6.569724 5.802708 4.636754 46 H 6.366118 7.340967 7.213178 6.059888 4.840205 47 H 6.751259 7.895276 8.042119 7.079221 5.778778 48 H 7.782364 8.869587 8.853209 7.735908 6.466316 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153502 5.153248 5.736250 6.288610 6.283284 33 H 3.376240 4.281202 4.708290 4.423128 3.540921 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258837 9.530388 9.937290 9.110483 37 H 8.322779 9.153678 10.512763 11.131997 10.466618 38 H 10.034784 10.649479 12.031940 12.830871 12.333505 39 H 8.112800 8.187432 9.485098 10.598484 10.547777 40 H 5.856720 6.111264 7.459367 8.456307 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739168 0.000000 33 H 2.919822 4.151888 0.000000 34 H 4.416840 5.368464 5.232425 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760880 9.333946 8.027182 5.261100 5.198824 37 H 9.092240 9.379545 9.047714 5.700497 6.826216 38 H 10.981856 10.316953 10.832712 7.061371 8.935766 39 H 9.387652 8.350480 9.762127 4.972636 8.039953 40 H 7.076323 7.173764 7.733694 2.705592 5.586093 41 H 3.358089 5.071128 4.978631 3.152772 4.414233 42 H 3.376666 6.974619 5.196633 6.903842 5.945103 43 H 2.129151 6.963890 3.774051 6.532880 4.527394 44 H 2.968444 5.152021 2.547915 3.531931 2.452933 45 H 4.131426 4.675695 3.710342 2.390063 3.254261 46 H 4.352828 7.437197 6.381847 2.560855 3.053911 47 H 4.501098 8.582596 6.690339 3.847685 2.510264 48 H 3.199827 7.603746 5.766102 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846351 10.142969 7.364174 5.437881 42 H 10.992450 12.210118 13.901712 11.580870 9.477863 43 H 9.605451 11.090994 13.059181 11.496326 9.191053 44 H 5.524098 6.711363 8.681663 7.993057 5.787281 45 H 4.824072 5.490463 7.199781 6.328444 4.282830 46 H 5.802477 6.807020 8.362275 6.283878 3.965584 47 H 5.430528 6.941638 8.820984 7.491705 5.123314 48 H 6.718702 8.074662 9.859148 7.989139 5.622524 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438151 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904310 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190595861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792168799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2742 416. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1269 224. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000001 0.000003834 0.000001233 2 9 0.000002225 0.000003254 0.000001488 3 9 -0.000001446 -0.000001087 -0.000000625 4 8 -0.000000647 -0.000000807 -0.000000394 5 7 0.000003439 -0.000000846 0.000000497 6 7 0.000003205 -0.000002567 -0.000000248 7 7 0.000005247 -0.000001999 0.000000458 8 7 -0.000001078 0.000000811 -0.000000044 9 7 -0.000003125 -0.000005854 -0.000002520 10 6 0.000004376 -0.000003284 -0.000000104 11 6 0.000004559 -0.000000552 0.000000696 12 6 0.000002271 0.000000473 0.000000592 13 6 0.000000250 0.000000568 0.000000261 14 6 -0.000000710 0.000002352 0.000000613 15 6 -0.000002688 0.000002573 0.000000280 16 6 -0.000000693 0.000002145 0.000000556 17 6 -0.000000509 0.000002547 0.000000728 18 6 -0.000000953 0.000000953 0.000000090 19 6 -0.000002730 -0.000004740 -0.000002038 20 6 -0.000001413 -0.000000527 -0.000000395 21 6 -0.000001028 -0.000000507 -0.000000348 22 6 -0.000001449 -0.000001888 -0.000000903 23 6 -0.000002243 -0.000003321 -0.000001538 24 6 -0.000002715 -0.000003303 -0.000001587 25 6 -0.000002239 -0.000001935 -0.000001104 26 6 0.000000413 0.000000844 0.000000330 27 6 -0.000000569 -0.000000240 -0.000000199 28 6 -0.000000463 -0.000000064 -0.000000088 29 6 0.000000419 0.000001293 0.000000483 30 6 0.000001316 0.000002428 0.000001019 31 6 0.000001205 0.000002219 0.000000971 32 1 0.000004650 -0.000004622 -0.000000528 33 1 0.000004867 0.000000792 0.000001238 34 1 -0.000000912 -0.000000830 -0.000000446 35 1 0.000000038 0.000003451 0.000001102 36 1 -0.000000216 0.000003002 0.000000918 37 1 -0.000000291 0.000000544 0.000000111 38 1 -0.000001100 -0.000001891 -0.000000798 39 1 -0.000003391 -0.000004389 -0.000002094 40 1 -0.000002619 -0.000001918 -0.000001157 41 1 -0.000001343 -0.000001242 -0.000000669 42 1 0.000000431 0.000001417 0.000000517 43 1 0.000002109 0.000003427 0.000001525 44 1 0.000002809 0.000001680 0.000001109 45 1 0.000002108 -0.000000044 0.000000440 46 1 -0.000003353 0.000001392 -0.000000237 47 1 -0.000003320 0.000003710 0.000000498 48 1 -0.000002693 0.000002749 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000022 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= -6.91D-11 DEPred=-6.28D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.50765597D-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: 0.82080 0.17920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 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Maximum Force 0.000000 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=-2.753724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901571 8.100675 6.703110 2 9 0 -1.707134 11.025987 3.033205 3 9 0 2.316898 9.183276 -0.078973 4 8 0 1.179265 8.317529 4.484310 5 7 0 1.080582 11.284211 4.983508 6 7 0 2.361977 11.070281 5.345110 7 7 0 2.167763 13.017907 4.215785 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572290 4.011952 12.032598 10 6 0 2.969820 12.136996 4.863573 11 6 0 0.986153 12.441973 4.309064 12 6 0 0.046449 10.312761 5.238650 13 6 0 0.063908 9.133628 4.236209 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256774 7.085939 3.485354 16 6 0 -1.425139 7.892690 5.822010 17 6 0 -2.169918 7.374445 8.070352 18 6 0 -0.876124 7.028281 7.795046 19 6 0 2.818160 4.523555 11.316139 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204466 6.282033 10.080696 22 6 0 0.690288 5.670400 10.936740 23 6 0 1.888762 5.153203 10.434669 24 6 0 2.176278 5.255948 9.071141 25 6 0 1.271776 5.867295 8.223122 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219464 9.178804 1.991247 28 6 0 1.313086 9.636222 0.689989 29 6 0 0.414738 10.538073 0.151305 30 6 0 -0.614914 11.000276 0.959070 31 6 0 -0.705584 10.541013 2.257565 32 1 0 4.028939 12.287422 4.991123 33 1 0 0.050764 12.814647 3.926071 34 1 0 1.005181 7.864183 5.326171 35 1 0 -2.084650 8.969950 4.122707 36 1 0 -2.727091 7.230714 8.979670 37 1 0 -1.118499 6.693082 10.485069 38 1 0 0.472171 5.595915 11.992044 39 1 0 3.102226 4.855735 8.684547 40 1 0 1.487721 5.941830 7.167880 41 1 0 1.940020 8.476304 2.378060 42 1 0 0.523890 10.870674 -0.869989 43 1 0 -1.342557 11.711148 0.596742 44 1 0 -0.908161 10.830485 5.204908 45 1 0 0.196301 9.918722 6.241035 46 1 0 -0.403644 6.452333 3.719971 47 1 0 -2.170096 6.510808 3.625972 48 1 0 -1.192596 7.383750 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380472 3.411996 5.618818 3.010006 0.000000 6 N 6.194163 4.680227 5.743126 3.117279 1.348515 7 N 7.487597 4.514540 5.759479 4.810696 2.185650 8 N 2.551247 5.224996 7.395853 2.800231 4.520603 9 N 9.329093 12.572115 13.229088 9.013391 10.429958 10 C 7.358601 5.143781 5.794785 4.235358 2.076258 11 C 6.300216 3.299488 5.625376 4.132680 1.343207 12 C 3.965954 2.906498 5.891332 2.415213 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753531 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996612 5.948162 18 C 2.538659 6.272747 8.765818 4.104602 5.463184 19 C 8.172585 11.461540 12.321235 7.984616 9.424853 20 C 3.975885 7.546073 9.495915 4.779377 6.238426 21 C 4.689341 8.627296 10.862475 6.113713 7.256339 22 C 6.060636 9.843567 11.676133 6.991440 8.191958 23 C 6.749772 10.109487 11.267718 6.776660 8.243639 24 C 6.283677 9.210370 9.958327 5.604135 7.365409 25 C 4.971443 7.900712 9.000711 4.471120 6.314636 26 C 5.202105 2.364524 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828651 2.344278 3.602020 4.779490 4.376234 31 C 5.526344 1.356437 4.054412 3.668097 3.342678 32 H 8.275972 6.190895 6.186492 4.912999 3.114369 33 H 6.216893 2.662089 5.861962 4.670034 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127753 10.550514 6.053846 6.848250 37 H 4.411788 8.640071 11.384288 6.627794 7.495439 38 H 6.754908 10.700273 12.727201 8.017059 9.046904 39 H 7.106427 9.650887 9.805286 5.772676 7.688305 40 H 4.913502 7.290493 7.981942 3.597310 5.786042 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894433 43 H 7.263179 2.557091 4.498704 5.743642 5.029672 44 H 3.697317 2.322255 6.405755 3.345379 2.051825 45 H 3.621549 3.890922 6.706737 2.572182 2.056183 46 H 4.225610 4.805107 5.412151 2.562962 5.210230 47 H 3.539987 4.577395 6.403265 3.901180 5.932553 48 H 4.648201 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683935 0.000000 9 N 9.798335 12.007601 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852383 0.000000 11 C 2.201777 1.317803 5.759590 11.722045 2.082169 12 C 2.438614 3.586648 3.289176 9.914105 3.466210 13 C 3.203344 4.417494 2.956320 9.966143 4.225888 14 C 4.645505 5.818997 2.463980 10.009662 5.716439 15 C 5.694649 6.888340 3.133750 10.287111 6.728801 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451684 8.094556 2.300774 7.744592 7.705987 18 C 5.729332 7.612620 1.376286 6.844229 7.034471 19 C 8.872481 11.090179 6.465631 1.159209 9.981137 20 C 6.207570 8.282577 2.455603 5.378172 7.503033 21 C 7.206922 9.241031 3.728766 4.819448 8.460204 22 C 7.951075 10.066779 4.867131 3.501042 9.159502 23 C 7.819167 10.030251 5.070981 2.586522 8.998842 24 C 6.908275 9.155466 4.228859 3.502371 8.104453 25 C 6.045044 8.245775 2.849542 4.821491 7.312939 26 C 3.636319 4.166633 4.412747 11.318211 4.269677 27 C 4.016393 4.537241 5.171994 11.535202 4.479386 28 C 4.982655 4.959588 6.514444 12.860451 5.139790 29 C 5.572306 5.073724 7.181166 13.918532 5.593788 30 C 5.301332 4.735010 6.659631 13.747450 5.421032 31 C 4.384403 4.269163 5.337220 12.509202 4.779857 32 H 2.094159 2.144465 6.873707 10.875400 1.077325 33 H 3.224622 2.146377 6.090475 12.474148 3.139906 34 H 3.481425 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010552 36 H 7.338319 8.952419 3.340273 7.704739 8.571386 37 H 7.595576 9.492463 4.074239 5.620215 8.829030 38 H 8.815997 10.882611 5.825166 3.481569 9.991952 39 H 7.093687 9.352225 4.862516 3.484591 8.223997 40 H 5.512516 7.697285 2.492322 5.633413 6.773959 41 H 3.963603 4.904616 4.925250 10.761266 4.543008 42 H 6.484278 5.760038 8.249715 14.926874 6.360808 43 H 6.056508 5.208402 7.413726 14.635989 6.081431 44 H 3.281914 3.901857 3.765087 10.638806 4.106363 45 H 2.611307 4.194431 2.693089 8.934732 3.809272 46 H 5.622738 7.068574 2.925833 9.532223 6.708463 47 H 6.654616 7.842655 3.442585 10.482874 7.720387 48 H 5.887545 6.796171 4.133667 11.228739 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056055 4.643762 4.773401 3.903998 4.683938 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731109 8.839296 8.886174 8.882827 9.191958 20 C 7.543379 5.242819 5.252542 4.913266 5.438685 21 C 8.524914 6.305167 6.508583 6.130837 6.726973 22 C 9.479864 7.377959 7.568581 7.321302 7.830578 23 C 9.563677 7.550747 7.589123 7.509247 7.869108 24 C 8.702455 6.692945 6.547907 6.559344 6.807036 25 C 7.656881 5.492783 5.293709 5.201154 5.506824 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009361 3.634206 2.525313 3.555684 3.569901 28 C 4.590951 4.769947 3.793247 4.696683 4.574078 29 C 4.608503 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567135 33 H 1.077275 2.825299 3.694085 4.707779 5.892536 34 H 4.689459 2.631038 1.919767 2.487341 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922119 5.584512 5.823331 4.937120 5.689491 37 H 8.696111 6.479513 6.811946 6.305569 7.012095 38 H 10.303440 8.248528 8.534347 8.253701 8.807565 39 H 9.009641 7.140806 6.878914 7.027152 7.141870 40 H 7.118726 4.990414 4.561745 4.567498 4.733101 41 H 4.512778 3.891165 2.721137 3.781800 3.657692 42 H 5.431874 6.152617 5.413148 6.115407 6.038543 43 H 4.442784 5.043029 4.676267 5.094056 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844456 4.210684 46 H 6.176921 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724857 10.265296 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072514 8.468572 7.878822 11.887795 8.745114 29 C 6.522276 8.910684 8.509509 12.907532 9.521504 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559883 11.431725 7.715894 32 H 7.053440 8.487922 7.718821 10.087094 8.021651 33 H 5.477092 7.190431 7.022117 11.446126 8.014720 34 H 2.480550 4.225119 3.214558 7.094110 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812472 6.928058 42 H 7.579575 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560182 9.809270 44 H 3.046099 4.663370 4.600717 9.539915 5.745611 45 H 2.628584 3.926670 3.452491 7.857395 4.313108 46 H 2.745295 4.784958 4.142606 8.473604 5.016058 47 H 2.699470 4.527514 4.395830 9.379261 5.559920 48 H 3.427649 5.714217 5.375815 10.151191 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015838 9.055602 9.005370 7.893682 6.682486 27 C 8.709652 9.623449 9.377889 8.150411 7.057273 28 C 10.086572 11.005068 10.741865 9.496084 8.423456 29 C 10.820818 11.836206 11.701161 10.515101 9.365090 30 C 10.277857 11.387055 11.412433 10.324425 9.092499 31 C 8.921402 10.049846 10.130359 9.091857 7.832079 32 H 8.938130 9.501681 9.225489 8.337897 7.698429 33 H 8.978842 10.029893 10.219483 9.387411 8.259614 34 H 5.154799 6.032440 5.850375 4.711598 3.528592 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291215 9.093180 8.715193 7.431275 6.435699 42 H 11.895530 12.902302 12.741572 11.536100 10.405662 43 H 10.987080 12.146549 12.256953 11.219058 9.957260 44 H 6.704992 7.876257 8.210038 7.452314 6.204434 45 H 5.303689 6.351528 6.569716 5.802695 4.636742 46 H 6.366121 7.340971 7.213185 6.059897 4.840214 47 H 6.751260 7.895278 8.042126 7.079231 5.778787 48 H 7.782366 8.869590 8.853214 7.735915 6.466322 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153498 5.153243 5.736242 6.288601 6.283276 33 H 3.376246 4.281210 4.708298 4.423135 3.540927 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235180 8.258838 9.530389 9.937291 9.110484 37 H 8.322784 9.153682 10.512768 11.132001 10.466622 38 H 10.034787 10.649483 12.031944 12.830874 12.333507 39 H 8.112795 8.187429 9.485096 10.598480 10.547772 40 H 5.856714 6.111260 7.459364 8.456304 8.279992 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259338 45 H 3.444131 4.433400 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913843 5.448511 48 H 2.664249 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739162 0.000000 33 H 2.919826 4.151888 0.000000 34 H 4.416840 5.368465 5.232427 0.000000 35 H 2.801574 7.009689 4.402313 3.495440 0.000000 36 H 7.760881 9.333957 8.027183 5.261102 5.198823 37 H 9.092244 9.379563 9.047718 5.700502 6.826216 38 H 10.981857 10.316966 10.832711 7.061375 8.935766 39 H 9.387646 8.350459 9.762111 4.972630 8.039952 40 H 7.076318 7.173744 7.733679 2.705583 5.586092 41 H 3.358089 5.071124 4.978639 3.152772 4.414233 42 H 3.376667 6.974609 5.196640 6.903842 5.945103 43 H 2.129151 6.963882 3.774055 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531930 2.452932 45 H 4.131425 4.675697 3.710340 2.390061 3.254262 46 H 4.352828 7.437196 6.381850 2.560857 3.053911 47 H 4.501098 8.582595 6.690341 3.847686 2.510264 48 H 3.199828 7.603744 5.766106 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267783 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846356 10.142974 7.364171 5.437877 42 H 10.992451 12.210122 13.901715 11.580867 9.477860 43 H 9.605452 11.090997 13.059182 11.496320 9.191048 44 H 5.524101 6.711367 8.681663 7.993043 5.787267 45 H 4.824078 5.490471 7.199783 6.328427 4.282812 46 H 5.802475 6.807020 8.362278 6.283889 3.965596 47 H 5.430525 6.941635 8.820985 7.491717 5.123327 48 H 6.718700 8.074662 9.859150 7.989147 5.622532 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074915 4.769185 4.904311 48 H 3.318258 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191058578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792631514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2407 1647. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 0.000003848 0.000001225 2 9 0.000002237 0.000003244 0.000001476 3 9 -0.000001427 -0.000001095 -0.000000634 4 8 -0.000000652 -0.000000841 -0.000000386 5 7 0.000003284 -0.000000848 0.000000445 6 7 0.000003204 -0.000002577 -0.000000148 7 7 0.000005234 -0.000002042 0.000000430 8 7 -0.000001088 0.000000745 0.000000011 9 7 -0.000003128 -0.000005874 -0.000002530 10 6 0.000004420 -0.000003182 -0.000000146 11 6 0.000004603 -0.000000583 0.000000713 12 6 0.000002240 0.000000473 0.000000593 13 6 0.000000254 0.000000664 0.000000273 14 6 -0.000000684 0.000002336 0.000000595 15 6 -0.000002668 0.000002556 0.000000269 16 6 -0.000000714 0.000002184 0.000000559 17 6 -0.000000402 0.000002548 0.000000715 18 6 -0.000000968 0.000000942 0.000000132 19 6 -0.000002619 -0.000004800 -0.000001931 20 6 -0.000001420 -0.000000508 -0.000000444 21 6 -0.000000993 -0.000000491 -0.000000391 22 6 -0.000001528 -0.000001832 -0.000000859 23 6 -0.000002328 -0.000003279 -0.000001544 24 6 -0.000002722 -0.000003299 -0.000001729 25 6 -0.000002305 -0.000001926 -0.000001095 26 6 0.000000329 0.000000892 0.000000332 27 6 -0.000000596 -0.000000228 -0.000000154 28 6 -0.000000491 -0.000000010 -0.000000162 29 6 0.000000399 0.000001292 0.000000504 30 6 0.000001325 0.000002390 0.000001077 31 6 0.000001287 0.000002171 0.000000933 32 1 0.000004646 -0.000004628 -0.000000518 33 1 0.000004908 0.000000772 0.000001238 34 1 -0.000000903 -0.000000822 -0.000000456 35 1 0.000000034 0.000003443 0.000001109 36 1 -0.000000214 0.000003002 0.000000913 37 1 -0.000000280 0.000000560 0.000000117 38 1 -0.000001077 -0.000001884 -0.000000801 39 1 -0.000003375 -0.000004425 -0.000002091 40 1 -0.000002623 -0.000001941 -0.000001141 41 1 -0.000001315 -0.000001258 -0.000000659 42 1 0.000000432 0.000001408 0.000000531 43 1 0.000002107 0.000003421 0.000001516 44 1 0.000002872 0.000001658 0.000001119 45 1 0.000002110 -0.000000030 0.000000414 46 1 -0.000003368 0.000001402 -0.000000241 47 1 -0.000003330 0.000003705 0.000000499 48 1 -0.000002691 0.000002746 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000027 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= 1.82D-12 DEPred=-2.75D-12 R=-6.61D-01 Trust test=-6.61D-01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.67138004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 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D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000038 0.000004 NO Predicted change in Energy=-1.296621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901555 8.100715 6.703126 2 9 0 -1.707149 11.025971 3.033184 3 9 0 2.316921 9.183277 -0.078957 4 8 0 1.179271 8.317555 4.484327 5 7 0 1.080560 11.284232 4.983510 6 7 0 2.361947 11.070321 5.345148 7 7 0 2.167744 13.017923 4.215780 8 7 0 -0.478477 7.325596 6.511441 9 7 0 3.572281 4.011894 12.032569 10 6 0 2.969793 12.137032 4.863606 11 6 0 0.986137 12.441978 4.309038 12 6 0 0.046429 10.312779 5.238647 13 6 0 0.063906 9.133639 4.236213 14 6 0 -1.255961 8.316075 4.393504 15 6 0 -1.256749 7.085931 3.485364 16 6 0 -1.425136 7.892697 5.822013 17 6 0 -2.169903 7.374481 8.070366 18 6 0 -0.876117 7.028293 7.795051 19 6 0 2.818152 4.523509 11.316116 20 6 0 0.069868 6.386678 8.713198 21 6 0 -0.204437 6.282071 10.080703 22 6 0 0.690313 5.670423 10.936740 23 6 0 1.888758 5.153173 10.434654 24 6 0 2.176249 5.255880 9.071118 25 6 0 1.271751 5.867241 8.223105 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219475 9.178811 1.991258 28 6 0 1.313101 9.636219 0.689996 29 6 0 0.414745 10.538056 0.151300 30 6 0 -0.614916 11.000254 0.959056 31 6 0 -0.705589 10.541001 2.257553 32 1 0 4.028907 12.287471 4.991179 33 1 0 0.050755 12.814638 3.926015 34 1 0 1.005183 7.864202 5.326184 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727071 7.230761 8.979690 37 1 0 -1.118446 6.693163 10.485086 38 1 0 0.472216 5.595968 11.992051 39 1 0 3.102175 4.855625 8.684512 40 1 0 1.487675 5.941747 7.167857 41 1 0 1.940037 8.476322 2.378082 42 1 0 0.523900 10.870650 -0.869996 43 1 0 -1.342565 11.711116 0.596717 44 1 0 -0.908184 10.830496 5.204891 45 1 0 0.196273 9.918746 6.241035 46 1 0 -0.403615 6.452335 3.719993 47 1 0 -2.170066 6.510792 3.625980 48 1 0 -1.192566 7.383735 2.440349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380436 3.412006 5.618823 3.010000 0.000000 6 N 6.194119 4.680244 5.743159 3.117284 1.348515 7 N 7.487564 4.514554 5.759472 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520615 9 N 9.329093 12.572135 13.229066 9.013388 10.429996 10 C 7.358560 5.143800 5.794810 4.235354 2.076258 11 C 6.300188 3.299495 5.625355 4.132662 1.343207 12 C 3.965921 2.906500 5.891334 2.415212 1.441611 13 C 3.993313 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753553 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238648 9.477067 4.996602 5.948138 18 C 2.538659 6.272752 8.765811 4.104595 5.463182 19 C 8.172584 11.461558 12.321216 7.984614 9.424887 20 C 3.975885 7.546083 9.495903 4.779372 6.238437 21 C 4.689343 8.627297 10.862455 6.113694 7.256321 22 C 6.060637 9.843572 11.676111 6.991424 8.191953 23 C 6.749771 10.109504 11.267701 6.776657 8.243667 24 C 6.283674 9.210395 9.958318 5.604147 7.365466 25 C 4.971440 7.900735 9.000706 4.471135 6.314690 26 C 5.202097 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934606 30 C 6.828644 2.344278 3.602020 4.779490 4.376244 31 C 5.526335 1.356437 4.054412 3.668097 3.342687 32 H 8.275927 6.190917 6.186533 4.912999 3.114370 33 H 6.216875 2.662086 5.861918 4.670013 2.126249 34 H 4.149036 4.755141 5.716306 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127748 10.550509 6.053834 6.848221 37 H 4.411791 8.640060 11.384262 6.627765 7.495391 38 H 6.754911 10.700274 12.727173 8.017036 9.046882 39 H 7.106424 9.650920 9.805283 5.772700 7.688389 40 H 4.913497 7.290525 7.981947 3.597347 5.786126 41 H 6.502930 4.497981 2.584350 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263172 2.557091 4.498704 5.743643 5.029684 44 H 3.697287 2.322255 6.405754 3.345378 2.051826 45 H 3.621505 3.890922 6.706740 2.572182 2.056182 46 H 4.225629 4.805106 5.412151 2.562963 5.210228 47 H 3.540023 4.577394 6.403263 3.901181 5.932553 48 H 4.648222 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683945 0.000000 9 N 9.798363 12.007643 7.607373 0.000000 10 C 1.318799 1.356071 6.144578 10.852415 0.000000 11 C 2.201777 1.317803 5.759603 11.722090 2.082169 12 C 2.438614 3.586647 3.289193 9.914140 3.466210 13 C 3.203353 4.417489 2.956325 9.966150 4.225893 14 C 4.645510 5.818996 2.463978 10.009656 5.716442 15 C 5.694657 6.888337 3.133733 10.287077 6.728805 16 C 4.966557 6.461943 1.301183 8.865992 6.184522 17 C 6.451644 8.094533 2.300774 7.744593 7.705951 18 C 5.729317 7.612617 1.376286 6.844229 7.034458 19 C 8.872505 11.090215 6.465629 1.159209 9.981163 20 C 6.207567 8.282587 2.455602 5.378171 7.503032 21 C 7.206882 9.241010 3.728764 4.819448 8.460166 22 C 7.951048 10.066770 4.867129 3.501043 9.159477 23 C 7.819183 10.030281 5.070979 2.586522 8.998861 24 C 6.908333 9.155528 4.228858 3.502371 8.104512 25 C 6.045098 8.245830 2.849542 4.821490 7.312992 26 C 3.636341 4.166631 4.412749 11.318213 4.269693 27 C 4.016420 4.537234 5.171992 11.535192 4.479404 28 C 4.982687 4.959585 6.514441 12.860439 5.139816 29 C 5.572338 5.073730 7.181165 13.918527 5.593819 30 C 5.301361 4.735022 6.659632 13.747455 5.421062 31 C 4.384427 4.269172 5.337224 12.509211 4.779880 32 H 2.094159 2.144465 6.873710 10.875424 1.077325 33 H 3.224622 2.146376 6.090491 12.474200 3.139906 34 H 3.481432 5.398646 1.973873 8.148981 4.725541 35 H 5.067368 5.871771 3.315077 10.915545 6.010559 36 H 7.338271 8.952390 3.340273 7.704739 8.571342 37 H 7.595500 9.492410 4.074236 5.620216 8.828956 38 H 8.815948 10.882584 5.825163 3.481570 9.991904 39 H 7.093782 9.352317 4.862516 3.484590 8.224095 40 H 5.512612 7.697370 2.492323 5.633413 6.774053 41 H 3.963625 4.904602 4.925244 10.761249 4.543019 42 H 6.484312 5.760045 8.249714 14.926867 6.360841 43 H 6.056536 5.208419 7.413729 14.635998 6.081462 44 H 3.281912 3.901860 3.765108 10.638848 4.106363 45 H 2.611300 4.194432 2.693108 8.934775 3.809268 46 H 5.622744 7.068566 2.925811 9.532178 6.708465 47 H 6.654621 7.842653 3.442566 10.482833 7.720391 48 H 5.887558 6.796169 4.133653 11.228703 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435247 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864829 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643744 4.773392 3.903999 4.683946 18 C 6.702854 4.263114 4.240454 3.656937 4.326846 19 C 10.731150 8.839329 8.886181 8.882822 9.191926 20 C 7.543396 5.242835 5.252544 4.913262 5.438668 21 C 8.524907 6.305160 6.508572 6.130833 6.726964 22 C 9.479868 7.377962 7.568574 7.321298 7.830563 23 C 9.563712 7.550775 7.589129 7.509242 7.869079 24 C 8.702515 6.692996 6.547924 6.559339 6.806997 25 C 7.656935 5.492832 5.293728 5.201150 5.506787 26 C 3.283841 2.527463 1.516873 2.516005 3.004834 27 C 4.009341 3.634206 2.525313 3.555683 3.569900 28 C 4.590932 4.769949 3.793248 4.696683 4.574077 29 C 4.608491 5.105634 4.333819 5.071957 5.082032 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268676 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567143 33 H 1.077275 2.825300 3.694069 4.707772 5.892522 34 H 4.689454 2.631045 1.919768 2.487338 3.018387 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584491 5.823321 4.937122 5.689502 37 H 8.696075 6.479482 6.811923 6.305564 7.012097 38 H 10.303429 8.248519 8.534334 8.253696 8.807555 39 H 9.009725 7.140875 6.878942 7.027148 7.141822 40 H 7.118805 4.990487 4.561779 4.567495 4.733052 41 H 4.512754 3.891164 2.721137 3.781800 3.657691 42 H 5.431863 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844453 4.210681 46 H 6.176909 4.172754 2.770279 2.157228 1.088271 47 H 6.753307 4.687072 3.498906 2.164192 1.088442 48 H 5.815890 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190205 6.534542 10.544221 7.368994 28 C 6.072512 8.468568 7.878817 11.887784 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827669 8.132340 7.910470 12.688692 9.048797 31 C 4.498515 6.779370 6.559884 11.431733 7.715897 32 H 7.053432 8.487880 7.718801 10.087113 8.021643 33 H 5.477094 7.190429 7.022130 11.446174 8.014745 34 H 2.480545 4.225107 3.214550 7.094109 3.811791 35 H 2.117328 4.258736 4.326281 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720409 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812455 6.928047 42 H 7.579574 9.970449 9.581586 13.930224 10.590078 43 H 6.472315 8.680226 8.600140 13.560191 9.809274 44 H 3.046102 4.663359 4.600728 9.539955 5.745634 45 H 2.628577 3.926643 3.452492 7.857435 4.313127 46 H 2.745294 4.784963 4.142593 8.473561 5.016033 47 H 2.699471 4.527530 4.395824 9.379222 5.559900 48 H 3.427650 5.714225 5.375808 10.151157 6.475839 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005371 7.893693 6.682499 27 C 8.709635 9.623432 9.377881 8.150412 7.057276 28 C 10.086556 11.005052 10.741855 9.496083 8.423457 29 C 10.820806 11.836195 11.701156 10.515105 9.365095 30 C 10.277850 11.387050 11.412437 10.324437 9.092511 31 C 8.921396 10.049844 10.130366 9.091873 7.832095 32 H 8.938080 9.501643 9.225501 8.337956 7.698480 33 H 8.978849 10.029910 10.219525 9.387472 8.259669 34 H 5.154781 6.032425 5.850373 4.711610 3.528607 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291193 9.093158 8.715177 7.431270 6.435698 42 H 11.895518 12.902290 12.741566 11.536102 10.405666 43 H 10.987076 12.146548 12.256960 11.219073 9.957274 44 H 6.704996 7.876270 8.210074 7.452367 6.204484 45 H 5.303680 6.351532 6.569751 5.802757 4.636803 46 H 6.366105 7.340947 7.213146 6.059846 4.840166 47 H 6.751256 7.895265 8.042091 7.079180 5.778739 48 H 7.782356 8.869573 8.853185 7.735876 6.466288 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153520 5.153271 5.736281 6.288644 6.283314 33 H 3.376216 4.281171 4.708257 4.423097 3.540897 34 H 3.182158 3.591079 4.972835 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036204 36 H 7.235173 8.258832 9.530385 9.937287 9.110480 37 H 8.322763 9.153658 10.512744 11.131982 10.466606 38 H 10.034772 10.649461 12.031922 12.830858 12.333497 39 H 8.112816 8.187438 9.485101 10.598491 10.547792 40 H 5.856739 6.111276 7.459375 8.456318 8.280012 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448509 48 H 2.664248 3.040053 3.796813 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739191 0.000000 33 H 2.919802 4.151888 0.000000 34 H 4.416841 5.368467 5.232419 0.000000 35 H 2.801574 7.009697 4.402312 3.495438 0.000000 36 H 7.760876 9.333904 8.027180 5.261090 5.198827 37 H 9.092228 9.379474 9.047701 5.700474 6.826216 38 H 10.981850 10.316902 10.832717 7.061354 8.935767 39 H 9.387671 8.350561 9.762189 4.972654 8.039954 40 H 7.076343 7.173840 7.733751 2.705623 5.586093 41 H 3.358089 5.071145 4.978601 3.152769 4.414232 42 H 3.376666 6.974656 5.196602 6.903840 5.945102 43 H 2.129151 6.963921 3.774033 6.532880 4.527394 44 H 2.968443 5.152021 2.547922 3.531937 2.452935 45 H 4.131427 4.675690 3.710348 2.390070 3.254258 46 H 4.352827 7.437201 6.381833 2.560845 3.053911 47 H 4.501096 8.582601 6.690331 3.847677 2.510263 48 H 3.199827 7.603758 5.766087 3.659097 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180131 8.846327 10.142945 7.364175 5.437890 42 H 10.992448 12.210102 13.901698 11.580875 9.477871 43 H 9.605450 11.090984 13.059177 11.496343 9.191069 44 H 5.524087 6.711348 8.681666 7.993111 5.787334 45 H 4.824047 5.490432 7.199773 6.328510 4.282900 46 H 5.802482 6.807016 8.362260 6.283828 3.965532 47 H 5.430545 6.941650 8.820981 7.491652 5.123258 48 H 6.718711 8.074663 9.859139 7.989099 5.622486 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650570 4.327993 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318256 5.105215 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190170407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791743313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000015 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1993 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 546 168. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000003668 0.000001117 2 9 0.000002227 0.000003270 0.000001481 3 9 -0.000001307 -0.000001136 -0.000000710 4 8 -0.000000775 -0.000000825 -0.000000438 5 7 0.000003681 -0.000000731 0.000000034 6 7 0.000003189 -0.000002490 0.000000098 7 7 0.000005393 -0.000001985 0.000000237 8 7 -0.000001231 0.000000753 0.000000118 9 7 -0.000003134 -0.000005845 -0.000002482 10 6 0.000004367 -0.000003491 -0.000000172 11 6 0.000004362 -0.000000257 0.000001232 12 6 0.000002095 0.000000181 0.000000517 13 6 0.000000393 0.000000734 0.000000144 14 6 -0.000000813 0.000002215 0.000000599 15 6 -0.000002567 0.000002600 0.000000330 16 6 -0.000000388 0.000002231 0.000000532 17 6 -0.000000323 0.000002605 0.000000722 18 6 -0.000000943 0.000000864 0.000000046 19 6 -0.000002655 -0.000004795 -0.000002062 20 6 -0.000001362 -0.000000519 -0.000000481 21 6 -0.000000986 -0.000000534 -0.000000493 22 6 -0.000001274 -0.000001961 -0.000000898 23 6 -0.000002452 -0.000003208 -0.000001574 24 6 -0.000002660 -0.000003351 -0.000001479 25 6 -0.000002440 -0.000001820 -0.000001014 26 6 0.000000279 0.000000894 0.000000384 27 6 -0.000000557 -0.000000178 -0.000000299 28 6 -0.000000686 0.000000012 0.000000171 29 6 0.000000416 0.000001292 0.000000435 30 6 0.000001417 0.000002367 0.000000922 31 6 0.000001322 0.000002144 0.000001113 32 1 0.000004632 -0.000004591 -0.000000556 33 1 0.000004836 0.000000668 0.000001214 34 1 -0.000000878 -0.000000843 -0.000000400 35 1 0.000000015 0.000003508 0.000001121 36 1 -0.000000225 0.000003078 0.000000914 37 1 -0.000000327 0.000000550 0.000000123 38 1 -0.000001077 -0.000001894 -0.000000849 39 1 -0.000003422 -0.000004380 -0.000002072 40 1 -0.000002618 -0.000001918 -0.000001138 41 1 -0.000001301 -0.000001280 -0.000000714 42 1 0.000000398 0.000001417 0.000000565 43 1 0.000002104 0.000003434 0.000001515 44 1 0.000002833 0.000001693 0.000001077 45 1 0.000002116 0.000000024 0.000000443 46 1 -0.000003414 0.000001397 -0.000000242 47 1 -0.000003392 0.000003645 0.000000487 48 1 -0.000002737 0.000002788 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000002043 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 0.000000057 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= -2.27D-11 DEPred=-1.30D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.74380483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 -0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 -0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22899 -0.00000 0.00000 -0.00002 -0.00002 1.22896 D6 -0.86697 -0.00000 0.00000 -0.00003 -0.00003 -0.86700 D7 -2.94913 -0.00000 0.00000 -0.00003 -0.00003 -2.94916 D8 0.00639 -0.00000 0.00000 -0.00001 -0.00001 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00001 0.00001 -0.00825 D11 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 -0.00001 -0.00001 0.08102 D14 -1.35972 0.00000 0.00000 0.00003 0.00003 -1.35969 D15 2.78516 -0.00000 0.00000 0.00003 0.00003 2.78519 D16 0.73743 0.00000 0.00000 0.00004 0.00004 0.73747 D17 1.69607 0.00000 0.00000 0.00004 0.00004 1.69610 D18 -0.44224 0.00000 0.00000 0.00004 0.00004 -0.44220 D19 -2.48996 0.00000 0.00000 0.00004 0.00004 -2.48992 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 0.00001 0.00001 3.13515 D26 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D27 -3.13911 -0.00000 0.00000 0.00001 0.00001 -3.13910 D28 0.01037 0.00000 0.00000 0.00000 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3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12248 0.00000 0.00000 -0.00000 -0.00000 -3.12249 D88 0.01157 -0.00000 0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.439074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901580 8.100647 6.703098 2 9 0 -1.707125 11.025997 3.033219 3 9 0 2.316885 9.183279 -0.078984 4 8 0 1.179262 8.317512 4.484298 5 7 0 1.080596 11.284197 4.983507 6 7 0 2.361995 11.070256 5.345086 7 7 0 2.167774 13.017899 4.215791 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572295 4.011988 12.032619 10 6 0 2.969837 12.136973 4.863552 11 6 0 0.986161 12.441970 4.309083 12 6 0 0.046462 10.312749 5.238652 13 6 0 0.063909 9.133620 4.236205 14 6 0 -1.255970 8.316075 4.393500 15 6 0 -1.256789 7.085943 3.485346 16 6 0 -1.425141 7.892684 5.822006 17 6 0 -2.169927 7.374422 8.070342 18 6 0 -0.876127 7.028273 7.795042 19 6 0 2.818163 4.523582 11.316154 20 6 0 0.069863 6.386681 8.713199 21 6 0 -0.204481 6.282017 10.080693 22 6 0 0.690274 5.670392 10.936741 23 6 0 1.888764 5.153221 10.434680 24 6 0 2.176293 5.255985 9.071156 25 6 0 1.271789 5.867323 8.223132 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219458 9.178802 1.991240 28 6 0 1.313079 9.636226 0.689984 29 6 0 0.414733 10.538086 0.151308 30 6 0 -0.614913 11.000290 0.959080 31 6 0 -0.705581 10.541021 2.257572 32 1 0 4.028958 12.287392 4.991086 33 1 0 0.050768 12.814654 3.926110 34 1 0 1.005181 7.864171 5.326162 35 1 0 -2.084650 8.969956 4.122711 36 1 0 -2.727103 7.230685 8.979657 37 1 0 -1.118527 6.693044 10.485059 38 1 0 0.472147 5.595893 11.992042 39 1 0 3.102253 4.855792 8.684568 40 1 0 1.487746 5.941871 7.167893 41 1 0 1.940012 8.476295 2.378046 42 1 0 0.523883 10.870692 -0.869985 43 1 0 -1.342553 11.711168 0.596757 44 1 0 -0.908147 10.830477 5.204917 45 1 0 0.196317 9.918706 6.241035 46 1 0 -0.403663 6.452330 3.719956 47 1 0 -2.170114 6.510817 3.625964 48 1 0 -1.192614 7.383760 2.440334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842768 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650094 4.215774 4.781975 0.000000 5 N 5.380494 3.411990 5.618815 3.010011 0.000000 6 N 6.194191 4.680216 5.743105 3.117277 1.348515 7 N 7.487617 4.514531 5.759482 4.810706 2.185649 8 N 2.551247 5.224991 7.395858 2.800230 4.520594 9 N 9.329093 12.572103 13.229105 9.013395 10.429936 10 C 7.358627 5.143769 5.794767 4.235360 2.076257 11 C 6.300233 3.299485 5.625391 4.132692 1.343207 12 C 3.965974 2.906497 5.891331 2.415214 1.441612 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436924 3.823270 15 C 3.753517 3.991396 5.465749 2.906718 5.033209 16 C 1.731891 4.204105 7.105637 2.958522 4.299321 17 C 1.712331 6.238653 9.477075 4.996618 5.948176 18 C 2.538659 6.272744 8.765824 4.104605 5.463185 19 C 8.172585 11.461529 12.321250 7.984620 9.424833 20 C 3.975885 7.546066 9.495923 4.779381 6.238418 21 C 4.689340 8.627293 10.862488 6.113724 7.256345 22 C 6.060635 9.843561 11.676148 6.991450 8.191957 23 C 6.749772 10.109477 11.267731 6.776663 8.243621 24 C 6.283677 9.210356 9.958336 5.604131 7.365376 25 C 4.971444 7.900699 9.000717 4.471114 6.314606 26 C 5.202111 2.364523 3.614915 2.348164 2.873057 27 C 6.351927 3.614241 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604801 29 C 7.737247 3.611890 2.346640 4.928514 4.934592 30 C 6.828654 2.344278 3.602020 4.779490 4.376227 31 C 5.526349 1.356436 4.054412 3.668096 3.342672 32 H 8.276000 6.190881 6.186463 4.912998 3.114369 33 H 6.216904 2.662093 5.861992 4.670050 2.126249 34 H 4.149055 4.755138 5.716311 0.971883 3.437976 35 H 2.842792 2.357292 6.088782 3.348066 4.014407 36 H 2.443358 7.127754 10.550517 6.053853 6.848267 37 H 4.411787 8.640073 11.384302 6.627810 7.495460 38 H 6.754907 10.700270 12.727218 8.017072 9.046911 39 H 7.106428 9.650870 9.805294 5.772665 7.688260 40 H 4.913505 7.290477 7.981944 3.597293 5.785997 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967964 5.894428 43 H 7.263183 2.557092 4.498704 5.743642 5.029665 44 H 3.697336 2.322255 6.405756 3.345379 2.051825 45 H 3.621576 3.890921 6.706735 2.572183 2.056184 46 H 4.225597 4.805107 5.412154 2.562962 5.210233 47 H 3.539965 4.577395 6.403269 3.901179 5.932554 48 H 4.648187 3.725872 4.679938 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683928 0.000000 9 N 9.798319 12.007577 7.607377 0.000000 10 C 1.318799 1.356072 6.144566 10.852366 0.000000 11 C 2.201777 1.317803 5.759581 11.722017 2.082169 12 C 2.438614 3.586648 3.289165 9.914085 3.466210 13 C 3.203338 4.417498 2.956317 9.966140 4.225885 14 C 4.645502 5.818998 2.463982 10.009667 5.716436 15 C 5.694645 6.888343 3.133761 10.287134 6.728798 16 C 4.966569 6.461949 1.301183 8.865995 6.184533 17 C 6.451707 8.094568 2.300774 7.744592 7.706008 18 C 5.729341 7.612620 1.376286 6.844230 7.034478 19 C 8.872467 11.090156 6.465633 1.159209 9.981121 20 C 6.207571 8.282570 2.455604 5.378172 7.503032 21 C 7.206942 9.241037 3.728767 4.819448 8.460222 22 C 7.951087 10.066779 4.867133 3.501042 9.159514 23 C 7.819157 10.030233 5.070983 2.586523 8.998831 24 C 6.908243 9.155432 4.228860 3.502372 8.104420 25 C 6.045015 8.245745 2.849542 4.821492 7.312910 26 C 3.636305 4.166635 4.412747 11.318211 4.269666 27 C 4.016376 4.537245 5.171997 11.535211 4.479373 28 C 4.982634 4.959589 6.514447 12.860461 5.139772 29 C 5.572285 5.073721 7.181167 13.918537 5.593768 30 C 5.301314 4.735004 6.659629 13.747448 5.421013 31 C 4.384387 4.269158 5.337218 12.509197 4.779842 32 H 2.094159 2.144465 6.873704 10.875386 1.077325 33 H 3.224622 2.146377 6.090463 12.474116 3.139906 34 H 3.481419 5.398653 1.973875 8.148984 4.725538 35 H 5.067358 5.871764 3.315075 10.915544 6.010547 36 H 7.338347 8.952435 3.340273 7.704739 8.571412 37 H 7.595614 9.492486 4.074241 5.620214 8.829067 38 H 8.816020 10.882620 5.825167 3.481568 9.991974 39 H 7.093637 9.352176 4.862516 3.484593 8.223946 40 H 5.512465 7.697240 2.492322 5.633413 6.773910 41 H 3.963588 4.904625 4.925255 10.761280 4.542999 42 H 6.484257 5.760034 8.249717 14.926882 6.360786 43 H 6.056490 5.208392 7.413724 14.635984 6.081411 44 H 3.281916 3.901855 3.765073 10.638781 4.106363 45 H 2.611312 4.194431 2.693076 8.934706 3.809275 46 H 5.622735 7.068581 2.925848 9.532254 6.708463 47 H 6.654613 7.842657 3.442599 10.482903 7.720385 48 H 5.887536 6.796173 4.133677 11.228763 6.766906 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435264 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864844 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891822 2.504387 1.499503 2.477731 17 C 7.056062 4.643771 4.773406 3.903997 4.683933 18 C 6.702846 4.263107 4.240457 3.656939 4.326859 19 C 10.731083 8.839277 8.886171 8.882832 9.191979 20 C 7.543366 5.242809 5.252541 4.913268 5.438697 21 C 8.524913 6.305168 6.508588 6.130839 6.726979 22 C 9.479856 7.377953 7.568584 7.321305 7.830589 23 C 9.563655 7.550729 7.589121 7.509251 7.869127 24 C 8.702421 6.692917 6.547898 6.559348 6.807060 25 C 7.656850 5.492756 5.293700 5.201157 5.506847 26 C 3.283865 2.527461 1.516873 2.516005 3.004835 27 C 4.009376 3.634205 2.525313 3.555684 3.569903 28 C 4.590964 4.769946 3.793247 4.696684 4.574080 29 C 4.608513 5.105631 4.333819 5.071959 5.082035 30 C 3.983014 4.384617 3.832076 4.405815 4.702779 31 C 3.268684 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122279 6.637690 7.567129 33 H 1.077275 2.825299 3.694096 4.707784 5.892547 34 H 4.689462 2.631034 1.919766 2.487344 3.018403 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922127 5.584524 5.823337 4.937119 5.689484 37 H 8.696123 6.479526 6.811956 6.305570 7.012095 38 H 10.303439 8.248529 8.534353 8.253704 8.807574 39 H 9.009596 7.140769 6.878901 7.027156 7.141900 40 H 7.118685 4.990375 4.561728 4.567502 4.733131 41 H 4.512795 3.891165 2.721138 3.781801 3.657694 42 H 5.431883 6.152615 5.413148 6.115408 6.038544 43 H 4.442785 5.043027 4.676267 5.094056 5.453806 44 H 2.643451 1.086489 2.182342 2.664881 4.135215 45 H 3.274623 1.087427 2.157135 2.844459 4.210687 46 H 6.176931 4.172756 2.770281 2.157229 1.088271 47 H 6.753318 4.687073 3.498906 2.164192 1.088442 48 H 5.815907 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218965 0.000000 21 C 4.713881 3.016262 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478832 3.709946 1.398043 26 C 3.835227 6.192208 5.724859 10.265297 6.738288 27 C 4.829365 7.190215 6.534552 10.544238 7.369006 28 C 6.072515 8.468575 7.878825 11.887804 8.745119 29 C 6.522277 8.910686 8.509511 12.907537 9.521506 30 C 5.827670 8.132345 7.910470 12.688685 9.048794 31 C 4.498516 6.779377 6.559882 11.431721 7.715891 32 H 7.053445 8.487948 7.718831 10.087083 8.021655 33 H 5.477091 7.190429 7.022107 11.446096 8.014701 34 H 2.480552 4.225126 3.214563 7.094113 3.811800 35 H 2.117326 4.258731 4.326277 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720400 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850331 7.106894 6.274651 9.812485 6.928067 42 H 7.579575 9.970454 9.581592 13.930236 10.590085 43 H 6.472315 8.680229 8.600137 13.560177 9.809267 44 H 3.046097 4.663374 4.600709 9.539891 5.745596 45 H 2.628588 3.926685 3.452488 7.857370 4.313095 46 H 2.745296 4.784955 4.142615 8.473632 5.016075 47 H 2.699470 4.527506 4.395836 9.379287 5.559934 48 H 3.427649 5.714212 5.375819 10.151213 6.475867 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015843 9.055606 9.005370 7.893677 6.682481 27 C 8.709662 9.623459 9.377896 8.150413 7.057273 28 C 10.086581 11.005079 10.741873 9.496088 8.423458 29 C 10.820824 11.836212 11.701165 10.515101 9.365090 30 C 10.277859 11.387056 11.412432 10.324420 9.092494 31 C 8.921403 10.049846 10.130355 9.091849 7.832071 32 H 8.938156 9.501700 9.225483 8.337867 7.698402 33 H 8.978831 10.029876 10.219455 9.387377 8.259583 34 H 5.154809 6.032448 5.850377 4.711594 3.528585 35 H 6.801294 8.063394 8.378331 7.512411 6.140478 36 H 2.911336 4.235937 5.266799 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291229 9.093195 8.715204 7.431281 6.435704 42 H 11.895537 12.902309 12.741577 11.536102 10.405663 43 H 10.987080 12.146548 12.256949 11.219051 9.957254 44 H 6.704985 7.876245 8.210015 7.452284 6.204405 45 H 5.303689 6.351521 6.569694 5.802659 4.636707 46 H 6.366133 7.340988 7.213211 6.059930 4.840244 47 H 6.751266 7.895290 8.042149 7.079264 5.778818 48 H 7.782373 8.869601 8.853234 7.735939 6.466345 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153482 5.153223 5.736215 6.288573 6.283251 33 H 3.376267 4.281236 4.708327 4.423162 3.540949 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235184 8.258843 9.530392 9.937292 9.110485 37 H 8.322793 9.153695 10.512779 11.132010 10.466627 38 H 10.034793 10.649496 12.031957 12.830883 12.333510 39 H 8.112787 8.187428 9.485097 10.598478 10.547765 40 H 5.856703 6.111255 7.459362 8.456300 8.279984 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324567 47 H 3.996695 4.612988 5.524562 5.913845 5.448512 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739143 0.000000 33 H 2.919844 4.151888 0.000000 34 H 4.416840 5.368462 5.232431 0.000000 35 H 2.801575 7.009684 4.402314 3.495442 0.000000 36 H 7.760883 9.333989 8.027181 5.261110 5.198820 37 H 9.092249 9.379610 9.047717 5.700517 6.826214 38 H 10.981860 10.316999 10.832698 7.061386 8.935764 39 H 9.387635 8.350405 9.762068 4.972619 8.039953 40 H 7.076306 7.173694 7.733642 2.705564 5.586093 41 H 3.358090 5.071108 4.978665 3.152775 4.414234 42 H 3.376667 6.974578 5.196667 6.903843 5.945104 43 H 2.129151 6.963856 3.774071 6.532879 4.527395 44 H 2.968444 5.152022 2.547907 3.531925 2.452930 45 H 4.131424 4.675701 3.710334 2.390055 3.254264 46 H 4.352829 7.437194 6.381864 2.560866 3.053911 47 H 4.501099 8.582591 6.690349 3.847693 2.510264 48 H 3.199828 7.603733 5.766120 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267777 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301475 4.942899 4.290057 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846373 10.142991 7.364174 5.437875 42 H 10.992452 12.210130 13.901724 11.580867 9.477857 43 H 9.605453 11.091000 13.059183 11.496311 9.191039 44 H 5.524108 6.711372 8.681656 7.993005 5.787231 45 H 4.824096 5.490488 7.199784 6.328381 4.282764 46 H 5.802470 6.807025 8.362292 6.283927 3.965635 47 H 5.430513 6.941630 8.820992 7.491758 5.123368 48 H 6.718693 8.074663 9.859159 7.989178 5.622560 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650568 4.327999 47 H 4.723720 6.817601 6.074915 4.769183 4.904314 48 H 3.318261 5.105220 4.706136 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191156867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792729844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000032 -0.000025 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3035 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2734 2686. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000056 0.000004083 0.000001341 2 9 0.000002198 0.000003252 0.000001517 3 9 -0.000001567 -0.000001051 -0.000000535 4 8 -0.000000520 -0.000000847 -0.000000354 5 7 0.000002818 -0.000001018 0.000000937 6 7 0.000003307 -0.000002692 -0.000000515 7 7 0.000005126 -0.000002108 0.000000667 8 7 -0.000000993 0.000000770 -0.000000034 9 7 -0.000003071 -0.000005930 -0.000002536 10 6 0.000004450 -0.000002825 -0.000000072 11 6 0.000004847 -0.000000902 0.000000107 12 6 0.000002300 0.000000740 0.000000682 13 6 0.000000165 0.000000659 0.000000484 14 6 -0.000000533 0.000002457 0.000000566 15 6 -0.000002754 0.000002488 0.000000191 16 6 -0.000000994 0.000002063 0.000000584 17 6 -0.000000439 0.000002401 0.000000739 18 6 -0.000000994 0.000001068 0.000000159 19 6 -0.000002825 -0.000004645 -0.000002021 20 6 -0.000001499 -0.000000485 -0.000000454 21 6 -0.000000958 -0.000000503 -0.000000212 22 6 -0.000001665 -0.000001772 -0.000000854 23 6 -0.000002142 -0.000003384 -0.000001453 24 6 -0.000002806 -0.000003250 -0.000001852 25 6 -0.000002108 -0.000002063 -0.000001137 26 6 0.000000370 0.000000875 0.000000338 27 6 -0.000000589 -0.000000303 -0.000000062 28 6 -0.000000351 0.000000014 -0.000000534 29 6 0.000000436 0.000001252 0.000000597 30 6 0.000001275 0.000002413 0.000001177 31 6 0.000001275 0.000002186 0.000000705 32 1 0.000004654 -0.000004671 -0.000000490 33 1 0.000004956 0.000000887 0.000001270 34 1 -0.000000928 -0.000000805 -0.000000514 35 1 0.000000023 0.000003401 0.000001085 36 1 -0.000000225 0.000002937 0.000000910 37 1 -0.000000256 0.000000559 0.000000116 38 1 -0.000001094 -0.000001871 -0.000000796 39 1 -0.000003346 -0.000004433 -0.000002108 40 1 -0.000002611 -0.000001949 -0.000001142 41 1 -0.000001341 -0.000001236 -0.000000601 42 1 0.000000458 0.000001399 0.000000519 43 1 0.000002100 0.000003419 0.000001525 44 1 0.000002939 0.000001608 0.000001161 45 1 0.000002111 -0.000000083 0.000000368 46 1 -0.000003333 0.000001426 -0.000000237 47 1 -0.000003270 0.000003764 0.000000516 48 1 -0.000002653 0.000002703 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005930 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000081 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= 4.41D-11 DEPred=-3.44D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.25138556D-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: 0.39194 0.60806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 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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 0.000036 0.000004 NO Predicted change in Energy=-5.151510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100688 6.703115 2 9 0 -1.707139 11.025981 3.033198 3 9 0 2.316907 9.183278 -0.078967 4 8 0 1.179267 8.317538 4.484316 5 7 0 1.080574 11.284218 4.983509 6 7 0 2.361966 11.070296 5.345124 7 7 0 2.167756 13.017913 4.215784 8 7 0 -0.478477 7.325598 6.511441 9 7 0 3.572286 4.011930 12.032589 10 6 0 2.969810 12.137009 4.863585 11 6 0 0.986146 12.441975 4.309056 12 6 0 0.046442 10.312767 5.238649 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316075 4.393502 15 6 0 -1.256765 7.085936 3.485357 16 6 0 -1.425138 7.892692 5.822011 17 6 0 -2.169912 7.374458 8.070357 18 6 0 -0.876121 7.028285 7.795048 19 6 0 2.818156 4.523538 11.316131 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204454 6.282050 10.080699 22 6 0 0.690298 5.670411 10.936741 23 6 0 1.888761 5.153192 10.434664 24 6 0 2.176267 5.255921 9.071133 25 6 0 1.271766 5.867273 8.223116 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219468 9.178807 1.991251 28 6 0 1.313092 9.636222 0.689991 29 6 0 0.414740 10.538068 0.151303 30 6 0 -0.614915 11.000268 0.959065 31 6 0 -0.705586 10.541009 2.257561 32 1 0 4.028927 12.287440 4.991143 33 1 0 0.050760 12.814644 3.926052 34 1 0 1.005182 7.864190 5.326175 35 1 0 -2.084650 8.969945 4.122704 36 1 0 -2.727083 7.230731 8.979677 37 1 0 -1.118478 6.693116 10.485076 38 1 0 0.472189 5.595938 11.992048 39 1 0 3.102205 4.855691 8.684534 40 1 0 1.487703 5.941796 7.167872 41 1 0 1.940027 8.476311 2.378068 42 1 0 0.523893 10.870667 -0.869992 43 1 0 -1.342561 11.711136 0.596733 44 1 0 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6.238650 9.477070 4.996608 5.948152 18 C 2.538659 6.272749 8.765816 4.104599 5.463183 19 C 8.172584 11.461547 12.321230 7.984616 9.424866 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627295 10.862468 6.113706 7.256331 22 C 6.060636 9.843568 11.676126 6.991435 8.191954 23 C 6.749771 10.109493 11.267713 6.776659 8.243649 24 C 6.283676 9.210379 9.958325 5.604141 7.365431 25 C 4.971442 7.900721 9.000710 4.471127 6.314657 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356437 4.054412 3.668097 3.342681 32 H 8.275956 6.190903 6.186506 4.912998 3.114369 33 H 6.216886 2.662089 5.861947 4.670027 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053842 6.848238 37 H 4.411789 8.640065 11.384278 6.627782 7.495418 38 H 6.754909 10.700272 12.727191 8.017051 9.046893 39 H 7.106426 9.650901 9.805288 5.772687 7.688338 40 H 4.913500 7.290506 7.981946 3.597326 5.786075 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697306 2.322255 6.405754 3.345379 2.051825 45 H 3.621532 3.890921 6.706738 2.572183 2.056183 46 H 4.225617 4.805107 5.412152 2.562962 5.210230 47 H 3.540000 4.577395 6.403265 3.901180 5.932553 48 H 4.648208 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683939 0.000000 9 N 9.798346 12.007617 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852395 0.000000 11 C 2.201777 1.317803 5.759595 11.722062 2.082169 12 C 2.438614 3.586647 3.289182 9.914118 3.466210 13 C 3.203347 4.417492 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716440 15 C 5.694652 6.888339 3.133744 10.287099 6.728802 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451669 8.094546 2.300774 7.744592 7.705973 18 C 5.729326 7.612618 1.376286 6.844229 7.034466 19 C 8.872490 11.090192 6.465631 1.159209 9.981147 20 C 6.207569 8.282580 2.455603 5.378172 7.503032 21 C 7.206905 9.241021 3.728765 4.819448 8.460188 22 C 7.951063 10.066773 4.867130 3.501042 9.159491 23 C 7.819173 10.030262 5.070981 2.586522 8.998849 24 C 6.908298 9.155490 4.228859 3.502371 8.104476 25 C 6.045065 8.245796 2.849542 4.821491 7.312960 26 C 3.636327 4.166632 4.412748 11.318213 4.269683 27 C 4.016403 4.537238 5.171994 11.535200 4.479392 28 C 4.982666 4.959587 6.514443 12.860448 5.139799 29 C 5.572318 5.073726 7.181166 13.918531 5.593799 30 C 5.301343 4.735015 6.659631 13.747452 5.421043 31 C 4.384411 4.269167 5.337222 12.509206 4.779865 32 H 2.094159 2.144465 6.873708 10.875409 1.077325 33 H 3.224622 2.146377 6.090480 12.474167 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915544 6.010554 36 H 7.338300 8.952407 3.340273 7.704739 8.571369 37 H 7.595544 9.492440 4.074238 5.620215 8.828999 38 H 8.815976 10.882598 5.825164 3.481569 9.991931 39 H 7.093725 9.352262 4.862516 3.484591 8.224036 40 H 5.512554 7.697319 2.492322 5.633413 6.773997 41 H 3.963611 4.904611 4.925248 10.761261 4.543012 42 H 6.484291 5.760041 8.249715 14.926873 6.360820 43 H 6.056518 5.208409 7.413727 14.635993 6.081442 44 H 3.281914 3.901858 3.765094 10.638822 4.106363 45 H 2.611304 4.194431 2.693095 8.934748 3.809270 46 H 5.622741 7.068572 2.925825 9.532208 6.708464 47 H 6.654618 7.842655 3.442579 10.482860 7.720389 48 H 5.887549 6.796170 4.133662 11.228727 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056049 4.643755 4.773397 3.903998 4.683941 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731124 8.839308 8.886177 8.882826 9.191947 20 C 7.543384 5.242825 5.252543 4.913264 5.438679 21 C 8.524909 6.305163 6.508578 6.130835 6.726970 22 C 9.479864 7.377959 7.568578 7.321301 7.830573 23 C 9.563689 7.550757 7.589126 7.509245 7.869098 24 C 8.702479 6.692965 6.547914 6.559343 6.807022 25 C 7.656902 5.492802 5.293717 5.201153 5.506811 26 C 3.283850 2.527462 1.516873 2.516005 3.004834 27 C 4.009354 3.634206 2.525313 3.555684 3.569901 28 C 4.590945 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567137 33 H 1.077275 2.825299 3.694079 4.707777 5.892532 34 H 4.689457 2.631040 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922111 5.584503 5.823327 4.937121 5.689495 37 H 8.696094 6.479499 6.811936 6.305566 7.012096 38 H 10.303433 8.248523 8.534342 8.253699 8.807563 39 H 9.009674 7.140833 6.878926 7.027151 7.141853 40 H 7.118758 4.990443 4.561759 4.567498 4.733083 41 H 4.512770 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724857 10.265298 6.738288 27 C 4.829364 7.190209 6.534546 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431728 7.715895 32 H 7.053436 8.487906 7.718813 10.087101 8.021647 33 H 5.477093 7.190429 7.022121 11.446143 8.014728 34 H 2.480548 4.225115 3.214556 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106887 6.274642 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663365 4.600721 9.539930 5.745619 45 H 2.628581 3.926659 3.452490 7.857409 4.313114 46 H 2.745295 4.784960 4.142602 8.473589 5.016050 47 H 2.699471 4.527521 4.395829 9.379248 5.559914 48 H 3.427649 5.714220 5.375812 10.151179 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893687 6.682492 27 C 8.709646 9.623443 9.377887 8.150413 7.057275 28 C 10.086566 11.005062 10.741862 9.496085 8.423458 29 C 10.820813 11.836202 11.701160 10.515104 9.365093 30 C 10.277853 11.387053 11.412435 10.324430 9.092504 31 C 8.921399 10.049845 10.130362 9.091864 7.832086 32 H 8.938109 9.501665 9.225493 8.337920 7.698449 33 H 8.978842 10.029897 10.219498 9.387434 8.259635 34 H 5.154792 6.032434 5.850375 4.711604 3.528599 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235940 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291207 9.093172 8.715188 7.431275 6.435700 42 H 11.895525 12.902297 12.741571 11.536102 10.405665 43 H 10.987078 12.146548 12.256956 11.219064 9.957266 44 H 6.704992 7.876260 8.210051 7.452335 6.204453 45 H 5.303683 6.351528 6.569729 5.802719 4.636765 46 H 6.366116 7.340963 7.213171 6.059879 4.840196 47 H 6.751260 7.895274 8.042114 7.079213 5.778770 48 H 7.782363 8.869584 8.853204 7.735901 6.466310 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153252 5.736255 6.288616 6.283290 33 H 3.376236 4.281196 4.708284 4.423122 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110482 37 H 8.322775 9.153672 10.512758 11.131993 10.466614 38 H 10.034781 10.649475 12.031936 12.830868 12.333502 39 H 8.112804 8.187434 9.485100 10.598486 10.547781 40 H 5.856725 6.111268 7.459370 8.456311 8.280001 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416840 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760879 9.333937 8.027180 5.261098 5.198824 37 H 9.092236 9.379527 9.047708 5.700491 6.826215 38 H 10.981854 10.316939 10.832710 7.061367 8.935766 39 H 9.387657 8.350500 9.762142 4.972640 8.039953 40 H 7.076328 7.173783 7.733708 2.705600 5.586093 41 H 3.358089 5.071131 4.978626 3.152771 4.414233 42 H 3.376666 6.974626 5.196628 6.903841 5.945103 43 H 2.129151 6.963896 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675695 3.710343 2.390065 3.254260 46 H 4.352828 7.437198 6.381845 2.560853 3.053911 47 H 4.501097 8.582597 6.690338 3.847683 2.510263 48 H 3.199827 7.603748 5.766100 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267789 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846345 10.142964 7.364175 5.437884 42 H 10.992450 12.210113 13.901708 11.580872 9.477866 43 H 9.605451 11.090990 13.059179 11.496330 9.191058 44 H 5.524095 6.711358 8.681662 7.993070 5.787294 45 H 4.824066 5.490454 7.199777 6.328459 4.282847 46 H 5.802478 6.807020 8.362273 6.283867 3.965573 47 H 5.430533 6.941642 8.820985 7.491694 5.123302 48 H 6.718704 8.074663 9.859147 7.989130 5.622516 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190537972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792110907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3438 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2064 290. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000015 0.000003817 0.000001215 2 9 0.000002229 0.000003258 0.000001484 3 9 -0.000001415 -0.000001100 -0.000000647 4 8 -0.000000661 -0.000000810 -0.000000405 5 7 0.000003447 -0.000000799 0.000000412 6 7 0.000003215 -0.000002575 -0.000000196 7 7 0.000005252 -0.000002016 0.000000442 8 7 -0.000001096 0.000000802 -0.000000028 9 7 -0.000003123 -0.000005858 -0.000002513 10 6 0.000004384 -0.000003285 -0.000000121 11 6 0.000004540 -0.000000526 0.000000764 12 6 0.000002226 0.000000432 0.000000585 13 6 0.000000268 0.000000609 0.000000236 14 6 -0.000000719 0.000002328 0.000000620 15 6 -0.000002662 0.000002577 0.000000284 16 6 -0.000000661 0.000002157 0.000000554 17 6 -0.000000474 0.000002544 0.000000721 18 6 -0.000000958 0.000000945 0.000000106 19 6 -0.000002743 -0.000004730 -0.000002062 20 6 -0.000001406 -0.000000523 -0.000000412 21 6 -0.000001012 -0.000000516 -0.000000368 22 6 -0.000001416 -0.000001901 -0.000000906 23 6 -0.000002271 -0.000003303 -0.000001542 24 6 -0.000002707 -0.000003314 -0.000001560 25 6 -0.000002267 -0.000001924 -0.000001080 26 6 0.000000391 0.000000861 0.000000327 27 6 -0.000000580 -0.000000229 -0.000000195 28 6 -0.000000501 -0.000000053 -0.000000044 29 6 0.000000417 0.000001297 0.000000470 30 6 0.000001322 0.000002420 0.000001022 31 6 0.000001239 0.000002192 0.000000994 32 1 0.000004647 -0.000004621 -0.000000533 33 1 0.000004872 0.000000770 0.000001240 34 1 -0.000000908 -0.000000834 -0.000000434 35 1 0.000000034 0.000003459 0.000001105 36 1 -0.000000222 0.000003014 0.000000917 37 1 -0.000000298 0.000000542 0.000000114 38 1 -0.000001097 -0.000001891 -0.000000810 39 1 -0.000003397 -0.000004385 -0.000002090 40 1 -0.000002615 -0.000001919 -0.000001158 41 1 -0.000001336 -0.000001246 -0.000000680 42 1 0.000000427 0.000001419 0.000000520 43 1 0.000002110 0.000003428 0.000001521 44 1 0.000002827 0.000001674 0.000001106 45 1 0.000002112 -0.000000036 0.000000443 46 1 -0.000003366 0.000001397 -0.000000239 47 1 -0.000003333 0.000003698 0.000000497 48 1 -0.000002701 0.000002752 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000021 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= -4.50D-11 DEPred=-5.15D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.06798121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75942 0.24058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 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D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 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=-4.234215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100679 6.703111 2 9 0 -1.707136 11.025985 3.033203 3 9 0 2.316901 9.183277 -0.078971 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080579 11.284213 4.983508 6 7 0 2.361973 11.070286 5.345114 7 7 0 2.167760 13.017910 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572289 4.011945 12.032596 10 6 0 2.969817 12.137000 4.863577 11 6 0 0.986150 12.441974 4.309061 12 6 0 0.046447 10.312763 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316075 4.393502 15 6 0 -1.256771 7.085938 3.485355 16 6 0 -1.425139 7.892690 5.822010 17 6 0 -2.169916 7.374449 8.070354 18 6 0 -0.876122 7.028283 7.795046 19 6 0 2.818158 4.523549 11.316136 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204461 6.282040 10.080697 22 6 0 0.690291 5.670405 10.936740 23 6 0 1.888762 5.153199 10.434668 24 6 0 2.176274 5.255938 9.071138 25 6 0 1.271772 5.867287 8.223120 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991248 28 6 0 1.313088 9.636222 0.689990 29 6 0 0.414739 10.538072 0.151305 30 6 0 -0.614914 11.000274 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028934 12.287429 4.991129 33 1 0 0.050762 12.814646 3.926065 34 1 0 1.005182 7.864185 5.326172 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727088 7.230720 8.979673 37 1 0 -1.118492 6.693095 10.485072 38 1 0 0.472178 5.595924 11.992046 39 1 0 3.102218 4.855718 8.684543 40 1 0 1.487714 5.941817 7.167877 41 1 0 1.940023 8.476307 2.378063 42 1 0 0.523891 10.870672 -0.869990 43 1 0 -1.342558 11.711144 0.596739 44 1 0 -0.908164 10.830486 5.204906 45 1 0 0.196297 9.918724 6.241035 46 1 0 -0.403641 6.452333 3.719974 47 1 0 -2.170092 6.510806 3.625972 48 1 0 -1.192592 7.383748 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380467 3.411997 5.618818 3.010006 0.000000 6 N 6.194158 4.680229 5.743130 3.117280 1.348515 7 N 7.487592 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572118 13.229086 9.013391 10.429963 10 C 7.358596 5.143783 5.794787 4.235357 2.076258 11 C 6.300212 3.299489 5.625374 4.132678 1.343207 12 C 3.965950 2.906498 5.891332 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753534 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238651 9.477071 4.996611 5.948158 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172585 11.461542 12.321234 7.984616 9.424858 20 C 3.975885 7.546074 9.495914 4.779377 6.238427 21 C 4.689342 8.627295 10.862473 6.113711 7.256336 22 C 6.060636 9.843567 11.676131 6.991438 8.191956 23 C 6.749772 10.109489 11.267717 6.776660 8.243642 24 C 6.283676 9.210373 9.958327 5.604137 7.365417 25 C 4.971442 7.900715 9.000711 4.471123 6.314644 26 C 5.202104 2.364524 3.614915 2.348165 2.873060 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356436 4.054412 3.668097 3.342679 32 H 8.275967 6.190898 6.186496 4.912999 3.114369 33 H 6.216890 2.662089 5.861958 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014409 36 H 2.443359 7.127751 10.550513 6.053844 6.848246 37 H 4.411789 8.640068 11.384284 6.627790 7.495430 38 H 6.754909 10.700272 12.727197 8.017056 9.046899 39 H 7.106427 9.650892 9.805287 5.772680 7.688318 40 H 4.913502 7.290498 7.981944 3.597316 5.786054 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697313 2.322255 6.405755 3.345379 2.051825 45 H 3.621543 3.890921 6.706737 2.572182 2.056183 46 H 4.225612 4.805107 5.412152 2.562962 5.210230 47 H 3.539992 4.577395 6.403266 3.901180 5.932553 48 H 4.648204 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798339 12.007607 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852388 0.000000 11 C 2.201777 1.317803 5.759592 11.722051 2.082169 12 C 2.438614 3.586647 3.289178 9.914110 3.466210 13 C 3.203345 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287107 6.728801 16 C 4.966564 6.461946 1.301183 8.865994 6.184528 17 C 6.451679 8.094552 2.300774 7.744593 7.705982 18 C 5.729330 7.612619 1.376286 6.844230 7.034469 19 C 8.872485 11.090184 6.465631 1.159209 9.981141 20 C 6.207570 8.282578 2.455603 5.378172 7.503032 21 C 7.206916 9.241027 3.728766 4.819448 8.460198 22 C 7.951071 10.066776 4.867131 3.501042 9.159498 23 C 7.819169 10.030255 5.070981 2.586522 8.998845 24 C 6.908284 9.155475 4.228859 3.502372 8.104462 25 C 6.045052 8.245783 2.849542 4.821491 7.312947 26 C 3.636321 4.166633 4.412748 11.318212 4.269679 27 C 4.016396 4.537240 5.171994 11.535202 4.479388 28 C 4.982658 4.959587 6.514444 12.860451 5.139792 29 C 5.572309 5.073725 7.181166 13.918532 5.593791 30 C 5.301335 4.735011 6.659631 13.747451 5.421035 31 C 4.384405 4.269164 5.337221 12.509203 4.779859 32 H 2.094159 2.144465 6.873708 10.875404 1.077325 33 H 3.224622 2.146377 6.090476 12.474155 3.139906 34 H 3.481426 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338312 8.952415 3.340273 7.704739 8.571380 37 H 7.595564 9.492454 4.074239 5.620215 8.829019 38 H 8.815989 10.882605 5.825165 3.481569 9.991944 39 H 7.093701 9.352239 4.862516 3.484592 8.224012 40 H 5.512530 7.697298 2.492322 5.633413 6.773974 41 H 3.963605 4.904615 4.925250 10.761265 4.543009 42 H 6.484282 5.760038 8.249715 14.926874 6.360811 43 H 6.056511 5.208404 7.413727 14.635990 6.081434 44 H 3.281914 3.901858 3.765089 10.638811 4.106363 45 H 2.611306 4.194431 2.693091 8.934737 3.809271 46 H 5.622739 7.068574 2.925830 9.532218 6.708464 47 H 6.654617 7.842655 3.442583 10.482870 7.720388 48 H 5.887546 6.796171 4.133666 11.228735 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056052 4.643759 4.773400 3.903998 4.683939 18 C 6.702850 4.263110 4.240456 3.656938 4.326853 19 C 10.731114 8.839300 8.886175 8.882827 9.191954 20 C 7.543381 5.242821 5.252543 4.913265 5.438683 21 C 8.524912 6.305165 6.508581 6.130836 6.726972 22 C 9.479863 7.377958 7.568580 7.321302 7.830577 23 C 9.563681 7.550750 7.589124 7.509246 7.869104 24 C 8.702464 6.692952 6.547909 6.559344 6.807031 25 C 7.656888 5.492790 5.293712 5.201153 5.506819 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555684 3.569901 28 C 4.590949 4.769947 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567136 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922115 5.584509 5.823329 4.937120 5.689492 37 H 8.696104 6.479507 6.811942 6.305568 7.012095 38 H 10.303437 8.248526 8.534345 8.253700 8.807565 39 H 9.009653 7.140816 6.878919 7.027152 7.141864 40 H 7.118738 4.990425 4.561750 4.567498 4.733094 41 H 4.512776 3.891165 2.721137 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038543 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534547 10.544229 7.369000 28 C 6.072514 8.468572 7.878821 11.887795 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487917 7.718818 10.087097 8.021650 33 H 5.477092 7.190430 7.022118 11.446132 8.014722 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812471 6.928057 42 H 7.579575 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560183 9.809270 44 H 3.046099 4.663367 4.600718 9.539920 5.745613 45 H 2.628583 3.926666 3.452490 7.857400 4.313110 46 H 2.745295 4.784959 4.142605 8.473599 5.016055 47 H 2.699471 4.527517 4.395830 9.379257 5.559918 48 H 3.427649 5.714218 5.375814 10.151187 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055600 9.005370 7.893684 6.682488 27 C 8.709650 9.623447 9.377889 8.150412 7.057274 28 C 10.086570 11.005066 10.741864 9.496085 8.423457 29 C 10.820816 11.836205 11.701160 10.515102 9.365091 30 C 10.277855 11.387054 11.412434 10.324427 9.092501 31 C 8.921400 10.049845 10.130360 9.091859 7.832082 32 H 8.938123 9.501676 9.225491 8.337906 7.698437 33 H 8.978841 10.029893 10.219487 9.387419 8.259622 34 H 5.154797 6.032438 5.850375 4.711601 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291212 9.093178 8.715191 7.431275 6.435700 42 H 11.895528 12.902300 12.741572 11.536101 10.405664 43 H 10.987079 12.146549 12.256954 11.219060 9.957263 44 H 6.704991 7.876257 8.210042 7.452321 6.204440 45 H 5.303686 6.351527 6.569720 5.802703 4.636750 46 H 6.366119 7.340969 7.213180 6.059891 4.840208 47 H 6.751260 7.895277 8.042122 7.079225 5.778781 48 H 7.782365 8.869588 8.853211 7.735910 6.466318 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153245 5.736246 6.288605 6.283280 33 H 3.376243 4.281206 4.708294 4.423131 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322780 9.153679 10.512764 11.131998 10.466618 38 H 10.034784 10.649480 12.031941 12.830872 12.333505 39 H 8.112799 8.187431 9.485098 10.598483 10.547776 40 H 5.856718 6.111263 7.459367 8.456307 8.279996 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448511 48 H 2.664249 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739165 0.000000 33 H 2.919824 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333950 8.027181 5.261101 5.198824 37 H 9.092241 9.379550 9.047713 5.700498 6.826216 38 H 10.981856 10.316956 10.832709 7.061372 8.935766 39 H 9.387651 8.350475 9.762122 4.972634 8.039953 40 H 7.076322 7.173759 7.733690 2.705590 5.586093 41 H 3.358089 5.071126 4.978635 3.152772 4.414233 42 H 3.376667 6.974614 5.196636 6.903842 5.945103 43 H 2.129151 6.963886 3.774053 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390062 3.254261 46 H 4.352828 7.437197 6.381849 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199828 7.603745 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846352 10.142970 7.364173 5.437880 42 H 10.992450 12.210118 13.901712 11.580869 9.477862 43 H 9.605451 11.090994 13.059181 11.496324 9.191052 44 H 5.524098 6.711363 8.681662 7.993052 5.787277 45 H 4.824073 5.490464 7.199780 6.328439 4.282824 46 H 5.802476 6.807020 8.362276 6.283882 3.965588 47 H 5.430528 6.941638 8.820986 7.491709 5.123318 48 H 6.718701 8.074663 9.859149 7.989141 5.622526 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074914 4.769185 4.904310 48 H 3.318258 5.105218 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190913670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792486604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000003 0.000003847 0.000001220 2 9 0.000002231 0.000003247 0.000001480 3 9 -0.000001420 -0.000001098 -0.000000637 4 8 -0.000000653 -0.000000837 -0.000000388 5 7 0.000003285 -0.000000838 0.000000436 6 7 0.000003208 -0.000002582 -0.000000150 7 7 0.000005242 -0.000002044 0.000000430 8 7 -0.000001085 0.000000760 -0.000000017 9 7 -0.000003070 -0.000005912 -0.000002474 10 6 0.000004421 -0.000003177 -0.000000145 11 6 0.000004601 -0.000000584 0.000000720 12 6 0.000002236 0.000000460 0.000000592 13 6 0.000000262 0.000000669 0.000000272 14 6 -0.000000694 0.000002333 0.000000600 15 6 -0.000002669 0.000002557 0.000000267 16 6 -0.000000717 0.000002179 0.000000546 17 6 -0.000000424 0.000002550 0.000000721 18 6 -0.000000986 0.000000947 0.000000136 19 6 -0.000002912 -0.000004602 -0.000002211 20 6 -0.000001414 -0.000000510 -0.000000453 21 6 -0.000000974 -0.000000518 -0.000000311 22 6 -0.000001338 -0.000001920 -0.000000918 23 6 -0.000002242 -0.000003337 -0.000001459 24 6 -0.000002746 -0.000003328 -0.000001516 25 6 -0.000002236 -0.000001960 -0.000001083 26 6 0.000000322 0.000000895 0.000000339 27 6 -0.000000593 -0.000000229 -0.000000156 28 6 -0.000000501 -0.000000006 -0.000000154 29 6 0.000000400 0.000001293 0.000000501 30 6 0.000001326 0.000002390 0.000001075 31 6 0.000001298 0.000002164 0.000000929 32 1 0.000004646 -0.000004627 -0.000000517 33 1 0.000004905 0.000000770 0.000001237 34 1 -0.000000901 -0.000000824 -0.000000455 35 1 0.000000034 0.000003444 0.000001109 36 1 -0.000000218 0.000003006 0.000000919 37 1 -0.000000297 0.000000571 0.000000113 38 1 -0.000001092 -0.000001867 -0.000000844 39 1 -0.000003416 -0.000004402 -0.000002100 40 1 -0.000002629 -0.000001934 -0.000001159 41 1 -0.000001314 -0.000001258 -0.000000662 42 1 0.000000431 0.000001408 0.000000533 43 1 0.000002108 0.000003420 0.000001516 44 1 0.000002868 0.000001660 0.000001118 45 1 0.000002110 -0.000000029 0.000000415 46 1 -0.000003367 0.000001402 -0.000000240 47 1 -0.000003329 0.000003704 0.000000499 48 1 -0.000002694 0.000002746 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005912 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000027 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 4.73D-11 DEPred=-4.23D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.62577112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22898 -0.00000 0.00000 0.00001 0.00001 1.22899 D6 -0.86699 0.00000 0.00000 0.00001 0.00001 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00001 0.00001 -2.94913 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 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-3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.241317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100719 6.703127 2 9 0 -1.707150 11.025969 3.033182 3 9 0 2.316924 9.183278 -0.078955 4 8 0 1.179272 8.317557 4.484329 5 7 0 1.080557 11.284233 4.983511 6 7 0 2.361944 11.070325 5.345151 7 7 0 2.167741 13.017924 4.215780 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572280 4.011888 12.032567 10 6 0 2.969790 12.137035 4.863609 11 6 0 0.986135 12.441979 4.309037 12 6 0 0.046427 10.312780 5.238647 13 6 0 0.063906 9.133640 4.236213 14 6 0 -1.255960 8.316074 4.393503 15 6 0 -1.256747 7.085930 3.485365 16 6 0 -1.425135 7.892697 5.822013 17 6 0 -2.169901 7.374484 8.070368 18 6 0 -0.876116 7.028294 7.795051 19 6 0 2.818151 4.523505 11.316114 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204433 6.282077 10.080704 22 6 0 0.690317 5.670428 10.936740 23 6 0 1.888758 5.153170 10.434653 24 6 0 2.176246 5.255872 9.071115 25 6 0 1.271747 5.867234 8.223103 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219477 9.178812 1.991259 28 6 0 1.313102 9.636219 0.689997 29 6 0 0.414746 10.538056 0.151300 30 6 0 -0.614917 11.000253 0.959055 31 6 0 -0.705589 10.541000 2.257552 32 1 0 4.028903 12.287475 4.991185 33 1 0 0.050753 12.814637 3.926011 34 1 0 1.005183 7.864204 5.326185 35 1 0 -2.084650 8.969936 4.122698 36 1 0 -2.727068 7.230766 8.979692 37 1 0 -1.118440 6.693174 10.485088 38 1 0 0.472223 5.595977 11.992052 39 1 0 3.102168 4.855611 8.684508 40 1 0 1.487669 5.941736 7.167854 41 1 0 1.940039 8.476324 2.378083 42 1 0 0.523901 10.870649 -0.869996 43 1 0 -1.342566 11.711113 0.596715 44 1 0 -0.908187 10.830496 5.204890 45 1 0 0.196270 9.918747 6.241035 46 1 0 -0.403612 6.452335 3.719995 47 1 0 -2.170063 6.510790 3.625980 48 1 0 -1.192563 7.383733 2.440350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650077 4.215774 4.781975 0.000000 5 N 5.380432 3.412007 5.618823 3.010000 0.000000 6 N 6.194115 4.680245 5.743161 3.117284 1.348515 7 N 7.487560 4.514555 5.759471 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520616 9 N 9.329092 12.572137 13.229064 9.013388 10.429999 10 C 7.358556 5.143802 5.794812 4.235354 2.076258 11 C 6.300184 3.299496 5.625353 4.132661 1.343207 12 C 3.965918 2.906500 5.891334 2.415212 1.441611 13 C 3.993311 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753555 3.991395 5.465745 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238647 9.477066 4.996601 5.948134 18 C 2.538659 6.272752 8.765810 4.104595 5.463181 19 C 8.172584 11.461560 12.321214 7.984613 9.424890 20 C 3.975885 7.546084 9.495903 4.779372 6.238437 21 C 4.689343 8.627296 10.862452 6.113692 7.256318 22 C 6.060637 9.843572 11.676109 6.991422 8.191950 23 C 6.749771 10.109505 11.267699 6.776656 8.243669 24 C 6.283674 9.210397 9.958318 5.604149 7.365473 25 C 4.971440 7.900738 9.000706 4.471137 6.314697 26 C 5.202096 2.364524 3.614915 2.348165 2.873065 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737240 3.611890 2.346640 4.928514 4.934607 30 C 6.828643 2.344278 3.602020 4.779490 4.376245 31 C 5.526334 1.356437 4.054412 3.668097 3.342688 32 H 8.275923 6.190919 6.186536 4.912999 3.114370 33 H 6.216872 2.662086 5.861915 4.670011 2.126249 34 H 4.149035 4.755141 5.716306 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127747 10.550509 6.053833 6.848216 37 H 4.411792 8.640058 11.384259 6.627761 7.495383 38 H 6.754911 10.700272 12.727170 8.017033 9.046877 39 H 7.106424 9.650924 9.805284 5.772703 7.688399 40 H 4.913497 7.290529 7.981948 3.597352 5.786136 41 H 6.502930 4.497981 2.584350 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263171 2.557091 4.498704 5.743643 5.029685 44 H 3.697284 2.322255 6.405753 3.345378 2.051826 45 H 3.621500 3.890921 6.706740 2.572182 2.056182 46 H 4.225631 4.805106 5.412151 2.562963 5.210228 47 H 3.540026 4.577394 6.403264 3.901181 5.932553 48 H 4.648224 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683946 0.000000 9 N 9.798365 12.007646 7.607372 0.000000 10 C 1.318799 1.356071 6.144578 10.852417 0.000000 11 C 2.201777 1.317803 5.759605 11.722094 2.082169 12 C 2.438614 3.586647 3.289194 9.914142 3.466210 13 C 3.203353 4.417489 2.956326 9.966150 4.225893 14 C 4.645510 5.818996 2.463977 10.009655 5.716442 15 C 5.694658 6.888337 3.133732 10.287074 6.728806 16 C 4.966556 6.461942 1.301183 8.865991 6.184522 17 C 6.451640 8.094529 2.300774 7.744592 7.705947 18 C 5.729315 7.612616 1.376286 6.844228 7.034456 19 C 8.872506 11.090218 6.465629 1.159209 9.981165 20 C 6.207567 8.282587 2.455602 5.378171 7.503031 21 C 7.206876 9.241006 3.728763 4.819448 8.460160 22 C 7.951044 10.066767 4.867129 3.501042 9.159473 23 C 7.819185 10.030283 5.070979 2.586522 8.998863 24 C 6.908339 9.155535 4.228858 3.502371 8.104519 25 C 6.045104 8.245836 2.849542 4.821490 7.312999 26 C 3.636343 4.166631 4.412749 11.318213 4.269694 27 C 4.016422 4.537233 5.171991 11.535191 4.479406 28 C 4.982689 4.959585 6.514441 12.860438 5.139818 29 C 5.572341 5.073730 7.181165 13.918526 5.593821 30 C 5.301363 4.735023 6.659633 13.747455 5.421064 31 C 4.384429 4.269173 5.337225 12.509211 4.779882 32 H 2.094159 2.144465 6.873711 10.875426 1.077325 33 H 3.224622 2.146376 6.090493 12.474204 3.139906 34 H 3.481432 5.398646 1.973873 8.148980 4.725542 35 H 5.067368 5.871772 3.315077 10.915544 6.010559 36 H 7.338265 8.952386 3.340273 7.704739 8.571336 37 H 7.595490 9.492401 4.074235 5.620216 8.828945 38 H 8.815941 10.882578 5.825162 3.481570 9.991896 39 H 7.093793 9.352328 4.862516 3.484590 8.224107 40 H 5.512624 7.697381 2.492323 5.633413 6.774065 41 H 3.963627 4.904601 4.925244 10.761247 4.543020 42 H 6.484315 5.760045 8.249713 14.926867 6.360844 43 H 6.056538 5.208421 7.413730 14.635999 6.081464 44 H 3.281912 3.901860 3.765110 10.638851 4.106363 45 H 2.611299 4.194432 2.693109 8.934778 3.809267 46 H 5.622745 7.068566 2.925809 9.532174 6.708465 47 H 6.654622 7.842653 3.442565 10.482829 7.720391 48 H 5.887559 6.796169 4.133652 11.228699 6.766923 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435246 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864828 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643741 4.773391 3.903999 4.683948 18 C 6.702854 4.263113 4.240454 3.656936 4.326846 19 C 10.731153 8.839331 8.886181 8.882821 9.191923 20 C 7.543397 5.242836 5.252544 4.913262 5.438667 21 C 8.524904 6.305158 6.508570 6.130832 6.726964 22 C 9.479866 7.377961 7.568573 7.321297 7.830562 23 C 9.563714 7.550777 7.589129 7.509241 7.869077 24 C 8.702522 6.693001 6.547927 6.559339 6.806993 25 C 7.656942 5.492838 5.293730 5.201150 5.506784 26 C 3.283840 2.527463 1.516873 2.516005 3.004834 27 C 4.009339 3.634206 2.525313 3.555683 3.569900 28 C 4.590931 4.769949 3.793248 4.696683 4.574077 29 C 4.608491 5.105634 4.333819 5.071958 5.082032 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268676 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567144 33 H 1.077275 2.825299 3.694068 4.707772 5.892521 34 H 4.689454 2.631045 1.919768 2.487338 3.018386 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584488 5.823320 4.937122 5.689504 37 H 8.696068 6.479476 6.811920 6.305563 7.012098 38 H 10.303425 8.248516 8.534332 8.253695 8.807555 39 H 9.009735 7.140883 6.878946 7.027148 7.141817 40 H 7.118815 4.990496 4.561784 4.567495 4.733047 41 H 4.512753 3.891164 2.721137 3.781800 3.657691 42 H 5.431862 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176909 4.172754 2.770280 2.157228 1.088271 47 H 6.753307 4.687072 3.498906 2.164192 1.088442 48 H 5.815889 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427313 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265298 6.738287 27 C 4.829363 7.190205 6.534542 10.544220 7.368994 28 C 6.072512 8.468567 7.878816 11.887783 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827669 8.132339 7.910469 12.688692 9.048797 31 C 4.498515 6.779370 6.559884 11.431734 7.715898 32 H 7.053431 8.487875 7.718799 10.087115 8.021642 33 H 5.477094 7.190428 7.022130 11.446177 8.014747 34 H 2.480545 4.225106 3.214550 7.094109 3.811791 35 H 2.117328 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720410 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928046 42 H 7.579574 9.970449 9.581586 13.930223 10.590078 43 H 6.472315 8.680225 8.600140 13.560191 9.809274 44 H 3.046102 4.663357 4.600728 9.539958 5.745636 45 H 2.628576 3.926639 3.452491 7.857438 4.313128 46 H 2.745294 4.784964 4.142593 8.473557 5.016031 47 H 2.699472 4.527532 4.395823 9.379219 5.559899 48 H 3.427650 5.714226 5.375807 10.151154 6.475837 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055591 9.005371 7.893695 6.682501 27 C 8.709633 9.623430 9.377880 8.150413 7.057277 28 C 10.086554 11.005050 10.741854 9.496084 8.423458 29 C 10.820804 11.836193 11.701156 10.515106 9.365096 30 C 10.277848 11.387049 11.412437 10.324438 9.092512 31 C 8.921395 10.049843 10.130366 9.091875 7.832097 32 H 8.938073 9.501637 9.225501 8.337963 7.698487 33 H 8.978847 10.029910 10.219528 9.387478 8.259675 34 H 5.154779 6.032423 5.850372 4.711612 3.528609 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291191 9.093155 8.715176 7.431271 6.435699 42 H 11.895516 12.902288 12.741566 11.536103 10.405667 43 H 10.987075 12.146548 12.256961 11.219074 9.957276 44 H 6.704994 7.876270 8.210076 7.452373 6.204490 45 H 5.303677 6.351531 6.569754 5.802764 4.636809 46 H 6.366104 7.340945 7.213142 6.059842 4.840161 47 H 6.751257 7.895264 8.042089 7.079175 5.778734 48 H 7.782356 8.869572 8.853182 7.735872 6.466284 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153522 5.153273 5.736284 6.288647 6.283318 33 H 3.376214 4.281168 4.708254 4.423094 3.540895 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036204 36 H 7.235172 8.258831 9.530384 9.937286 9.110479 37 H 8.322760 9.153654 10.512741 11.131979 10.466603 38 H 10.034770 10.649458 12.031920 12.830856 12.333495 39 H 8.112819 8.187440 9.485103 10.598493 10.547795 40 H 5.856742 6.111279 7.459378 8.456320 8.280015 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664249 3.040054 3.796813 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739194 0.000000 33 H 2.919800 4.151888 0.000000 34 H 4.416841 5.368467 5.232419 0.000000 35 H 2.801574 7.009698 4.402312 3.495438 0.000000 36 H 7.760875 9.333897 8.027178 5.261089 5.198827 37 H 9.092225 9.379462 9.047696 5.700471 6.826216 38 H 10.981848 10.316892 10.832714 7.061352 8.935767 39 H 9.387674 8.350573 9.762198 4.972657 8.039954 40 H 7.076346 7.173853 7.733760 2.705628 5.586093 41 H 3.358089 5.071147 4.978598 3.152768 4.414233 42 H 3.376666 6.974660 5.196599 6.903840 5.945102 43 H 2.129151 6.963924 3.774032 6.532880 4.527394 44 H 2.968443 5.152021 2.547923 3.531938 2.452935 45 H 4.131427 4.675690 3.710349 2.390071 3.254257 46 H 4.352828 7.437202 6.381831 2.560844 3.053911 47 H 4.501096 8.582602 6.690331 3.847676 2.510263 48 H 3.199827 7.603759 5.766085 3.659096 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846324 10.142942 7.364177 5.437893 42 H 10.992448 12.210100 13.901695 11.580877 9.477873 43 H 9.605449 11.090981 13.059175 11.496346 9.191072 44 H 5.524085 6.711344 8.681664 7.993118 5.787342 45 H 4.824042 5.490425 7.199770 6.328519 4.282911 46 H 5.802484 6.807017 8.362259 6.283822 3.965525 47 H 5.430548 6.941653 8.820982 7.491645 5.123251 48 H 6.718713 8.074663 9.859138 7.989095 5.622482 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327992 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318256 5.105215 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190474176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792047077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000014 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1362 821. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2352 2180. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000003672 0.000001121 2 9 0.000002220 0.000003275 0.000001486 3 9 -0.000001317 -0.000001132 -0.000000704 4 8 -0.000000771 -0.000000824 -0.000000439 5 7 0.000003704 -0.000000739 0.000000048 6 7 0.000003201 -0.000002483 0.000000087 7 7 0.000005403 -0.000001982 0.000000245 8 7 -0.000001232 0.000000750 0.000000120 9 7 -0.000003143 -0.000005841 -0.000002490 10 6 0.000004352 -0.000003507 -0.000000162 11 6 0.000004351 -0.000000253 0.000001214 12 6 0.000002091 0.000000179 0.000000519 13 6 0.000000393 0.000000726 0.000000152 14 6 -0.000000811 0.000002213 0.000000600 15 6 -0.000002568 0.000002599 0.000000331 16 6 -0.000000379 0.000002220 0.000000553 17 6 -0.000000324 0.000002599 0.000000716 18 6 -0.000000937 0.000000873 0.000000037 19 6 -0.000002595 -0.000004834 -0.000002004 20 6 -0.000001362 -0.000000514 -0.000000483 21 6 -0.000001010 -0.000000524 -0.000000497 22 6 -0.000001330 -0.000001933 -0.000000889 23 6 -0.000002431 -0.000003221 -0.000001564 24 6 -0.000002658 -0.000003340 -0.000001538 25 6 -0.000002441 -0.000001813 -0.000001035 26 6 0.000000298 0.000000881 0.000000387 27 6 -0.000000546 -0.000000181 -0.000000313 28 6 -0.000000685 0.000000008 0.000000179 29 6 0.000000428 0.000001283 0.000000431 30 6 0.000001418 0.000002374 0.000000905 31 6 0.000001307 0.000002158 0.000001116 32 1 0.000004631 -0.000004591 -0.000000559 33 1 0.000004827 0.000000674 0.000001212 34 1 -0.000000881 -0.000000841 -0.000000399 35 1 0.000000013 0.000003513 0.000001120 36 1 -0.000000224 0.000003078 0.000000912 37 1 -0.000000323 0.000000545 0.000000119 38 1 -0.000001083 -0.000001896 -0.000000835 39 1 -0.000003413 -0.000004382 -0.000002078 40 1 -0.000002620 -0.000001918 -0.000001130 41 1 -0.000001307 -0.000001274 -0.000000715 42 1 0.000000397 0.000001418 0.000000565 43 1 0.000002102 0.000003436 0.000001516 44 1 0.000002828 0.000001695 0.000001075 45 1 0.000002117 0.000000023 0.000000444 46 1 -0.000003413 0.000001398 -0.000000242 47 1 -0.000003392 0.000003644 0.000000487 48 1 -0.000002738 0.000002788 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000002043 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 0.000000058 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= -4.55D-12 DEPred=-1.24D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.12339851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36077 0.63923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -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 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.296715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100693 6.703116 2 9 0 -1.707141 11.025979 3.033195 3 9 0 2.316910 9.183279 -0.078965 4 8 0 1.179268 8.317540 4.484318 5 7 0 1.080571 11.284220 4.983509 6 7 0 2.361962 11.070300 5.345128 7 7 0 2.167753 13.017915 4.215784 8 7 0 -0.478477 7.325597 6.511440 9 7 0 3.572285 4.011925 12.032586 10 6 0 2.969807 12.137012 4.863589 11 6 0 0.986144 12.441976 4.309054 12 6 0 0.046439 10.312769 5.238649 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256762 7.085935 3.485358 16 6 0 -1.425137 7.892692 5.822011 17 6 0 -2.169910 7.374462 8.070358 18 6 0 -0.876120 7.028287 7.795048 19 6 0 2.818156 4.523533 11.316129 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204450 6.282056 10.080700 22 6 0 0.690302 5.670415 10.936741 23 6 0 1.888760 5.153189 10.434663 24 6 0 2.176263 5.255912 9.071130 25 6 0 1.271762 5.867266 8.223114 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219470 9.178808 1.991252 28 6 0 1.313094 9.636222 0.689992 29 6 0 0.414741 10.538067 0.151303 30 6 0 -0.614915 11.000266 0.959064 31 6 0 -0.705586 10.541007 2.257560 32 1 0 4.028923 12.287445 4.991149 33 1 0 0.050758 12.814643 3.926047 34 1 0 1.005182 7.864192 5.326177 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727081 7.230737 8.979679 37 1 0 -1.118471 6.693128 10.485078 38 1 0 0.472196 5.595947 11.992049 39 1 0 3.102198 4.855676 8.684530 40 1 0 1.487697 5.941784 7.167868 41 1 0 1.940029 8.476313 2.378070 42 1 0 0.523895 10.870665 -0.869992 43 1 0 -1.342561 11.711133 0.596730 44 1 0 -0.908173 10.830489 5.204900 45 1 0 0.196287 9.918732 6.241035 46 1 0 -0.403630 6.452333 3.719981 47 1 0 -2.170082 6.510800 3.625974 48 1 0 -1.192582 7.383743 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380454 3.412001 5.618820 3.010004 0.000000 6 N 6.194142 4.680235 5.743140 3.117282 1.348515 7 N 7.487580 4.514547 5.759475 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520608 9 N 9.329093 12.572125 13.229079 9.013390 10.429976 10 C 7.358581 5.143790 5.794795 4.235356 2.076258 11 C 6.300201 3.299492 5.625367 4.132673 1.343207 12 C 3.965938 2.906499 5.891333 2.415213 1.441611 13 C 3.993320 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753541 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238649 9.477070 4.996607 5.948149 18 C 2.538659 6.272749 8.765815 4.104599 5.463182 19 C 8.172584 11.461548 12.321227 7.984615 9.424869 20 C 3.975885 7.546078 9.495910 4.779375 6.238430 21 C 4.689342 8.627294 10.862465 6.113703 7.256327 22 C 6.060636 9.843568 11.676123 6.991432 8.191952 23 C 6.749771 10.109495 11.267711 6.776659 8.243652 24 C 6.283675 9.210382 9.958325 5.604142 7.365438 25 C 4.971441 7.900724 9.000710 4.471129 6.314664 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356436 4.054412 3.668097 3.342682 32 H 8.275951 6.190906 6.186509 4.912999 3.114369 33 H 6.216884 2.662089 5.861943 4.670025 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550512 6.053840 6.848234 37 H 4.411790 8.640063 11.384274 6.627778 7.495410 38 H 6.754909 10.700271 12.727187 8.017047 9.046889 39 H 7.106425 9.650905 9.805288 5.772690 7.688349 40 H 4.913500 7.290510 7.981947 3.597331 5.786086 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029677 44 H 3.697303 2.322255 6.405754 3.345379 2.051825 45 H 3.621527 3.890921 6.706738 2.572183 2.056183 46 H 4.225619 4.805107 5.412152 2.562962 5.210230 47 H 3.540004 4.577394 6.403266 3.901180 5.932553 48 H 4.648211 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798348 12.007621 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852398 0.000000 11 C 2.201777 1.317803 5.759596 11.722066 2.082169 12 C 2.438614 3.586647 3.289184 9.914121 3.466210 13 C 3.203348 4.417492 2.956322 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133742 10.287096 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184526 17 C 6.451664 8.094543 2.300774 7.744592 7.705968 18 C 5.729324 7.612617 1.376286 6.844229 7.034464 19 C 8.872492 11.090196 6.465630 1.159209 9.981149 20 C 6.207568 8.282581 2.455603 5.378171 7.503031 21 C 7.206899 9.241017 3.728765 4.819448 8.460182 22 C 7.951059 10.066771 4.867130 3.501042 9.159487 23 C 7.819174 10.030265 5.070980 2.586522 8.998851 24 C 6.908305 9.155498 4.228859 3.502371 8.104484 25 C 6.045072 8.245803 2.849542 4.821491 7.312967 26 C 3.636329 4.166633 4.412748 11.318212 4.269684 27 C 4.016405 4.537238 5.171993 11.535199 4.479394 28 C 4.982669 4.959587 6.514443 12.860447 5.139801 29 C 5.572321 5.073727 7.181166 13.918530 5.593802 30 C 5.301345 4.735016 6.659631 13.747452 5.421046 31 C 4.384414 4.269168 5.337222 12.509206 4.779867 32 H 2.094159 2.144465 6.873708 10.875412 1.077325 33 H 3.224622 2.146377 6.090482 12.474172 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915544 6.010555 36 H 7.338295 8.952403 3.340273 7.704739 8.571363 37 H 7.595534 9.492431 4.074237 5.620215 8.828988 38 H 8.815969 10.882592 5.825164 3.481569 9.991924 39 H 7.093737 9.352274 4.862516 3.484591 8.224049 40 H 5.512567 7.697331 2.492323 5.633413 6.774010 41 H 3.963613 4.904610 4.925248 10.761259 4.543012 42 H 6.484293 5.760041 8.249715 14.926872 6.360823 43 H 6.056521 5.208410 7.413728 14.635994 6.081445 44 H 3.281913 3.901859 3.765097 10.638826 4.106363 45 H 2.611304 4.194431 2.693097 8.934752 3.809270 46 H 5.622742 7.068571 2.925823 9.532203 6.708465 47 H 6.654619 7.842655 3.442577 10.482856 7.720389 48 H 5.887551 6.796170 4.133661 11.228723 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056046 4.643752 4.773396 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731128 8.839311 8.886177 8.882825 9.191944 20 C 7.543386 5.242826 5.252543 4.913264 5.438678 21 C 8.524906 6.305161 6.508576 6.130835 6.726970 22 C 9.479862 7.377958 7.568577 7.321300 7.830572 23 C 9.563693 7.550760 7.589126 7.509245 7.869095 24 C 8.702486 6.692971 6.547916 6.559342 6.807018 25 C 7.656909 5.492808 5.293719 5.201152 5.506807 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009353 3.634206 2.525313 3.555684 3.569902 28 C 4.590943 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567138 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922108 5.584500 5.823326 4.937121 5.689497 37 H 8.696087 6.479494 6.811933 6.305565 7.012097 38 H 10.303430 8.248520 8.534339 8.253698 8.807562 39 H 9.009685 7.140842 6.878930 7.027151 7.141847 40 H 7.118768 4.990452 4.561764 4.567497 4.733077 41 H 4.512768 3.891164 2.721137 3.781800 3.657692 42 H 5.431870 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544226 7.368998 28 C 6.072513 8.468570 7.878820 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907530 9.521502 30 C 5.827669 8.132341 7.910470 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487901 7.718811 10.087103 8.021646 33 H 5.477093 7.190428 7.022121 11.446148 8.014730 34 H 2.480548 4.225113 3.214555 7.094110 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812465 6.928054 42 H 7.579574 9.970451 9.581588 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560186 9.809272 44 H 3.046100 4.663363 4.600721 9.539934 5.745621 45 H 2.628580 3.926656 3.452490 7.857413 4.313116 46 H 2.745294 4.784961 4.142601 8.473585 5.016047 47 H 2.699471 4.527523 4.395828 9.379244 5.559912 48 H 3.427649 5.714221 5.375812 10.151176 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893689 6.682494 27 C 8.709644 9.623441 9.377886 8.150413 7.057276 28 C 10.086563 11.005060 10.741861 9.496086 8.423458 29 C 10.820811 11.836200 11.701159 10.515104 9.365094 30 C 10.277852 11.387051 11.412435 10.324432 9.092506 31 C 8.921398 10.049844 10.130362 9.091866 7.832088 32 H 8.938102 9.501660 9.225495 8.337928 7.698456 33 H 8.978841 10.029897 10.219501 9.387441 8.259642 34 H 5.154790 6.032432 5.850374 4.711606 3.528601 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093170 8.715186 7.431275 6.435701 42 H 11.895523 12.902295 12.741570 11.536103 10.405666 43 H 10.987077 12.146548 12.256956 11.219066 9.957268 44 H 6.704991 7.876261 8.210054 7.452341 6.204459 45 H 5.303681 6.351527 6.569732 5.802726 4.636773 46 H 6.366115 7.340961 7.213167 6.059874 4.840191 47 H 6.751260 7.895274 8.042111 7.079207 5.778764 48 H 7.782362 8.869583 8.853201 7.735897 6.466306 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153507 5.153255 5.736259 6.288620 6.283293 33 H 3.376233 4.281193 4.708280 4.423119 3.540915 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937289 9.110481 37 H 8.322772 9.153669 10.512755 11.131990 10.466611 38 H 10.034778 10.649472 12.031933 12.830865 12.333500 39 H 8.112807 8.187436 9.485101 10.598488 10.547784 40 H 5.856729 6.111271 7.459372 8.456313 8.280004 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739175 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760878 9.333930 8.027179 5.261096 5.198825 37 H 9.092234 9.379515 9.047703 5.700488 6.826215 38 H 10.981852 10.316930 10.832708 7.061364 8.935766 39 H 9.387660 8.350513 9.762151 4.972643 8.039954 40 H 7.076332 7.173796 7.733717 2.705605 5.586093 41 H 3.358089 5.071133 4.978622 3.152771 4.414233 42 H 3.376667 6.974630 5.196624 6.903841 5.945103 43 H 2.129151 6.963900 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381843 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603750 5.766098 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846341 10.142960 7.364176 5.437887 42 H 10.992449 12.210110 13.901705 11.580873 9.477868 43 H 9.605450 11.090988 13.059178 11.496333 9.191061 44 H 5.524093 6.711353 8.681661 7.993078 5.787302 45 H 4.824061 5.490447 7.199775 6.328469 4.282858 46 H 5.802479 6.807020 8.362271 6.283860 3.965565 47 H 5.430535 6.941645 8.820986 7.491686 5.123293 48 H 6.718705 8.074663 9.859146 7.989125 5.622510 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190745853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792318782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000012 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000070 0.000003805 0.000001191 2 9 0.000002270 0.000003236 0.000001450 3 9 -0.000001341 -0.000001126 -0.000000694 4 8 -0.000000688 -0.000000827 -0.000000395 5 7 0.000003272 -0.000000750 0.000000304 6 7 0.000003143 -0.000002604 -0.000000081 7 7 0.000005255 -0.000002050 0.000000382 8 7 -0.000001116 0.000000775 -0.000000097 9 7 -0.000003159 -0.000005854 -0.000002552 10 6 0.000004486 -0.000003139 -0.000000158 11 6 0.000004563 -0.000000635 0.000000858 12 6 0.000002209 0.000000410 0.000000577 13 6 0.000000278 0.000000757 0.000000189 14 6 -0.000000720 0.000002312 0.000000644 15 6 -0.000002653 0.000002568 0.000000272 16 6 -0.000000737 0.000002219 0.000000472 17 6 -0.000000420 0.000002559 0.000000710 18 6 -0.000001027 0.000000909 0.000000281 19 6 -0.000002521 -0.000004865 -0.000001858 20 6 -0.000001399 -0.000000507 -0.000000462 21 6 -0.000000982 -0.000000509 -0.000000368 22 6 -0.000001516 -0.000001829 -0.000000867 23 6 -0.000002411 -0.000003236 -0.000001566 24 6 -0.000002699 -0.000003322 -0.000001723 25 6 -0.000002312 -0.000001916 -0.000001091 26 6 0.000000257 0.000000955 0.000000309 27 6 -0.000000660 -0.000000197 -0.000000087 28 6 -0.000000544 -0.000000007 -0.000000074 29 6 0.000000379 0.000001325 0.000000456 30 6 0.000001303 0.000002373 0.000001141 31 6 0.000001392 0.000002073 0.000000991 32 1 0.000004651 -0.000004619 -0.000000518 33 1 0.000004930 0.000000735 0.000001240 34 1 -0.000000876 -0.000000839 -0.000000439 35 1 0.000000051 0.000003432 0.000001125 36 1 -0.000000213 0.000003026 0.000000917 37 1 -0.000000287 0.000000569 0.000000118 38 1 -0.000001071 -0.000001876 -0.000000810 39 1 -0.000003378 -0.000004431 -0.000002093 40 1 -0.000002619 -0.000001943 -0.000001159 41 1 -0.000001296 -0.000001264 -0.000000683 42 1 0.000000429 0.000001412 0.000000521 43 1 0.000002107 0.000003423 0.000001504 44 1 0.000002907 0.000001645 0.000001115 45 1 0.000002113 -0.000000008 0.000000409 46 1 -0.000003383 0.000001402 -0.000000245 47 1 -0.000003334 0.000003688 0.000000492 48 1 -0.000002706 0.000002744 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000045 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= 5.91D-12 DEPred=-2.30D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.24495414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58173 0.41827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 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-3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.184516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100703 6.703120 2 9 0 -1.707145 11.025974 3.033190 3 9 0 2.316916 9.183281 -0.078961 4 8 0 1.179270 8.317546 4.484321 5 7 0 1.080565 11.284225 4.983510 6 7 0 2.361954 11.070310 5.345138 7 7 0 2.167747 13.017919 4.215784 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572282 4.011910 12.032579 10 6 0 2.969799 12.137022 4.863598 11 6 0 0.986139 12.441977 4.309049 12 6 0 0.046434 10.312772 5.238647 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255962 8.316073 4.393502 15 6 0 -1.256756 7.085932 3.485360 16 6 0 -1.425136 7.892694 5.822011 17 6 0 -2.169906 7.374472 8.070362 18 6 0 -0.876118 7.028290 7.795049 19 6 0 2.818154 4.523521 11.316123 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204441 6.282068 10.080702 22 6 0 0.690309 5.670424 10.936741 23 6 0 1.888759 5.153181 10.434659 24 6 0 2.176254 5.255893 9.071124 25 6 0 1.271755 5.867250 8.223109 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219473 9.178811 1.991254 28 6 0 1.313098 9.636222 0.689994 29 6 0 0.414743 10.538063 0.151302 30 6 0 -0.614916 11.000261 0.959060 31 6 0 -0.705588 10.541004 2.257557 32 1 0 4.028914 12.287458 4.991165 33 1 0 0.050755 12.814640 3.926034 34 1 0 1.005183 7.864197 5.326179 35 1 0 -2.084650 8.969939 4.122700 36 1 0 -2.727075 7.230750 8.979684 37 1 0 -1.118455 6.693153 10.485083 38 1 0 0.472209 5.595965 11.992051 39 1 0 3.102184 4.855644 8.684521 40 1 0 1.487683 5.941760 7.167862 41 1 0 1.940034 8.476319 2.378075 42 1 0 0.523897 10.870660 -0.869994 43 1 0 -1.342564 11.711124 0.596724 44 1 0 -0.908179 10.830491 5.204895 45 1 0 0.196279 9.918737 6.241035 46 1 0 -0.403623 6.452333 3.719986 47 1 0 -2.170074 6.510795 3.625975 48 1 0 -1.192574 7.383739 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380444 3.412004 5.618821 3.010003 0.000000 6 N 6.194130 4.680239 5.743149 3.117283 1.348515 7 N 7.487571 4.514551 5.759474 4.810686 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520611 9 N 9.329093 12.572130 13.229075 9.013390 10.429985 10 C 7.358570 5.143795 5.794802 4.235356 2.076258 11 C 6.300193 3.299494 5.625362 4.132669 1.343207 12 C 3.965929 2.906499 5.891333 2.415213 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753547 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958520 4.299315 17 C 1.712331 6.238647 9.477069 4.996604 5.948141 18 C 2.538659 6.272749 8.765813 4.104597 5.463181 19 C 8.172584 11.461553 12.321223 7.984615 9.424878 20 C 3.975885 7.546080 9.495908 4.779374 6.238432 21 C 4.689343 8.627293 10.862460 6.113698 7.256320 22 C 6.060637 9.843568 11.676117 6.991428 8.191949 23 C 6.749771 10.109499 11.267707 6.776659 8.243658 24 C 6.283675 9.210389 9.958324 5.604146 7.365454 25 C 4.971441 7.900730 9.000710 4.471134 6.314679 26 C 5.202099 2.364523 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928514 4.934604 30 C 6.828645 2.344278 3.602020 4.779490 4.376242 31 C 5.526336 1.356436 4.054412 3.668097 3.342685 32 H 8.275938 6.190911 6.186520 4.912999 3.114369 33 H 6.216878 2.662088 5.861932 4.670020 2.126249 34 H 4.149040 4.755140 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127747 10.550511 6.053837 6.848225 37 H 4.411791 8.640058 11.384267 6.627770 7.495394 38 H 6.754910 10.700270 12.727180 8.017041 9.046880 39 H 7.106425 9.650914 9.805289 5.772698 7.688373 40 H 4.913498 7.290519 7.981950 3.597342 5.786110 41 H 6.502931 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894440 43 H 7.263173 2.557091 4.498704 5.743642 5.029681 44 H 3.697294 2.322254 6.405753 3.345378 2.051825 45 H 3.621515 3.890921 6.706739 2.572183 2.056182 46 H 4.225624 4.805107 5.412153 2.562963 5.210229 47 H 3.540013 4.577394 6.403266 3.901181 5.932553 48 H 4.648216 3.725872 4.679934 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683942 0.000000 9 N 9.798355 12.007631 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852406 0.000000 11 C 2.201777 1.317803 5.759599 11.722077 2.082169 12 C 2.438614 3.586647 3.289188 9.914130 3.466210 13 C 3.203350 4.417491 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463978 10.009658 5.716441 15 C 5.694655 6.888339 3.133738 10.287088 6.728804 16 C 4.966559 6.461943 1.301183 8.865993 6.184524 17 C 6.451653 8.094536 2.300774 7.744592 7.705958 18 C 5.729319 7.612615 1.376286 6.844229 7.034460 19 C 8.872498 11.090205 6.465630 1.159209 9.981156 20 C 6.207566 8.282582 2.455603 5.378171 7.503030 21 C 7.206886 9.241008 3.728764 4.819448 8.460169 22 C 7.951050 10.066766 4.867129 3.501042 9.159478 23 C 7.819178 10.030271 5.070980 2.586522 8.998855 24 C 6.908321 9.155515 4.228859 3.502371 8.104500 25 C 6.045087 8.245818 2.849543 4.821491 7.312982 26 C 3.636335 4.166633 4.412749 11.318214 4.269689 27 C 4.016412 4.537236 5.171993 11.535197 4.479399 28 C 4.982677 4.959586 6.514442 12.860445 5.139808 29 C 5.572329 5.073729 7.181166 13.918530 5.593810 30 C 5.301353 4.735020 6.659632 13.747454 5.421054 31 C 4.384420 4.269171 5.337223 12.509209 4.779874 32 H 2.094159 2.144465 6.873709 10.875418 1.077325 33 H 3.224622 2.146377 6.090486 12.474185 3.139906 34 H 3.481429 5.398647 1.973874 8.148982 4.725540 35 H 5.067366 5.871770 3.315077 10.915545 6.010557 36 H 7.338281 8.952394 3.340273 7.704739 8.571350 37 H 7.595511 9.492413 4.074236 5.620216 8.828965 38 H 8.815954 10.882582 5.825163 3.481570 9.991908 39 H 7.093764 9.352300 4.862516 3.484591 8.224076 40 H 5.512594 7.697356 2.492323 5.633413 6.774036 41 H 3.963618 4.904607 4.925247 10.761256 4.543015 42 H 6.484302 5.760044 8.249714 14.926871 6.360832 43 H 6.056528 5.208416 7.413728 14.635996 6.081453 44 H 3.281913 3.901859 3.765102 10.638837 4.106363 45 H 2.611302 4.194431 2.693102 8.934763 3.809269 46 H 5.622744 7.068570 2.925817 9.532192 6.708466 47 H 6.654620 7.842654 3.442573 10.482846 7.720390 48 H 5.887554 6.796170 4.133657 11.228714 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643746 4.773394 3.903999 4.683945 18 C 6.702851 4.263111 4.240454 3.656937 4.326850 19 C 10.731138 8.839320 8.886179 8.882824 9.191936 20 C 7.543389 5.242829 5.252543 4.913263 5.438674 21 C 8.524902 6.305158 6.508573 6.130833 6.726968 22 C 9.479861 7.377957 7.568575 7.321299 7.830569 23 C 9.563701 7.550767 7.589128 7.509243 7.869088 24 C 8.702502 6.692984 6.547922 6.559341 6.807008 25 C 7.656923 5.492822 5.293725 5.201152 5.506797 26 C 3.283847 2.527462 1.516873 2.516005 3.004835 27 C 4.009348 3.634206 2.525313 3.555684 3.569902 28 C 4.590939 4.769948 3.793247 4.696683 4.574079 29 C 4.608497 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567141 33 H 1.077275 2.825299 3.694074 4.707775 5.892527 34 H 4.689456 2.631043 1.919767 2.487340 3.018390 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584494 5.823323 4.937121 5.689500 37 H 8.696074 6.479483 6.811926 6.305564 7.012098 38 H 10.303423 8.248516 8.534335 8.253697 8.807560 39 H 9.009708 7.140861 6.878938 7.027151 7.141835 40 H 7.118791 4.990473 4.561774 4.567497 4.733064 41 H 4.512762 3.891164 2.721137 3.781801 3.657693 42 H 5.431868 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544225 7.368997 28 C 6.072513 8.468569 7.878818 11.887789 8.745110 29 C 6.522276 8.910681 8.509506 12.907530 9.521501 30 C 5.827669 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779370 6.559883 11.431731 7.715896 32 H 7.053433 8.487889 7.718805 10.087108 8.021643 33 H 5.477093 7.190426 7.022124 11.446159 8.014735 34 H 2.480547 4.225111 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720408 2.721640 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274640 9.812462 6.928051 42 H 7.579574 9.970450 9.581587 13.930227 10.590079 43 H 6.472314 8.680225 8.600139 13.560189 9.809272 44 H 3.046101 4.663360 4.600723 9.539944 5.745626 45 H 2.628578 3.926647 3.452489 7.857423 4.313120 46 H 2.745294 4.784963 4.142598 8.473575 5.016041 47 H 2.699472 4.527528 4.395827 9.379235 5.559908 48 H 3.427649 5.714223 5.375810 10.151168 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015828 9.055594 9.005371 7.893692 6.682498 27 C 8.709639 9.623436 9.377884 8.150415 7.057278 28 C 10.086559 11.005056 10.741859 9.496086 8.423460 29 C 10.820807 11.836197 11.701158 10.515106 9.365096 30 C 10.277849 11.387050 11.412436 10.324436 9.092510 31 C 8.921395 10.049842 10.130364 9.091871 7.832093 32 H 8.938087 9.501647 9.225497 8.337944 7.698471 33 H 8.978840 10.029899 10.219511 9.387457 8.259656 34 H 5.154785 6.032428 5.850374 4.711609 3.528605 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291199 9.093164 8.715183 7.431275 6.435702 42 H 11.895520 12.902292 12.741569 11.536105 10.405667 43 H 10.987075 12.146546 12.256958 11.219070 9.957272 44 H 6.704990 7.876263 8.210063 7.452355 6.204473 45 H 5.303677 6.351527 6.569741 5.802743 4.636789 46 H 6.366112 7.340956 7.213158 6.059861 4.840179 47 H 6.751261 7.895272 8.042103 7.079194 5.778752 48 H 7.782360 8.869579 8.853194 7.735887 6.466298 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153513 5.153262 5.736269 6.288632 6.283304 33 H 3.376226 4.281184 4.708270 4.423110 3.540908 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258833 9.530386 9.937287 9.110479 37 H 8.322765 9.153662 10.512748 11.131984 10.466606 38 H 10.034774 10.649466 12.031927 12.830860 12.333497 39 H 8.112814 8.187440 9.485105 10.598492 10.547790 40 H 5.856736 6.111276 7.459377 8.456318 8.280011 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913841 5.448509 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739183 0.000000 33 H 2.919811 4.151888 0.000000 34 H 4.416841 5.368466 5.232421 0.000000 35 H 2.801574 7.009695 4.402313 3.495439 0.000000 36 H 7.760876 9.333915 8.027175 5.261093 5.198825 37 H 9.092228 9.379488 9.047695 5.700480 6.826214 38 H 10.981849 10.316910 10.832706 7.061358 8.935766 39 H 9.387668 8.350542 9.762173 4.972651 8.039955 40 H 7.076340 7.173824 7.733738 2.705617 5.586094 41 H 3.358089 5.071138 4.978613 3.152770 4.414233 42 H 3.376667 6.974643 5.196615 6.903841 5.945103 43 H 2.129151 6.963910 3.774042 6.532880 4.527394 44 H 2.968442 5.152021 2.547919 3.531935 2.452933 45 H 4.131426 4.675692 3.710345 2.390068 3.254258 46 H 4.352828 7.437201 6.381839 2.560850 3.053911 47 H 4.501097 8.582600 6.690335 3.847681 2.510263 48 H 3.199827 7.603754 5.766093 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267795 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846333 10.142953 7.364179 5.437892 42 H 10.992448 12.210104 13.901700 11.580877 9.477872 43 H 9.605448 11.090983 13.059175 11.496340 9.191067 44 H 5.524088 6.711346 8.681660 7.993096 5.787321 45 H 4.824052 5.490434 7.199770 6.328492 4.282883 46 H 5.802482 6.807020 8.362267 6.283844 3.965549 47 H 5.430542 6.941650 8.820986 7.491669 5.123275 48 H 6.718709 8.074664 9.859144 7.989113 5.622499 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650570 4.327994 47 H 4.723719 6.817597 6.074912 4.769186 4.904308 48 H 3.318258 5.105217 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190480764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792053694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1711 1593. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2552 453. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000129 0.000003831 0.000001206 2 9 0.000002182 0.000003284 0.000001516 3 9 -0.000001432 -0.000001093 -0.000000625 4 8 -0.000000673 -0.000000825 -0.000000419 5 7 0.000003476 -0.000000865 0.000000382 6 7 0.000003272 -0.000002537 -0.000000150 7 7 0.000005323 -0.000002010 0.000000417 8 7 -0.000001142 0.000000751 0.000000126 9 7 -0.000003112 -0.000005871 -0.000002501 10 6 0.000004341 -0.000003331 -0.000000119 11 6 0.000004502 -0.000000432 0.000000790 12 6 0.000002145 0.000000372 0.000000584 13 6 0.000000329 0.000000655 0.000000298 14 6 -0.000000714 0.000002293 0.000000577 15 6 -0.000002625 0.000002565 0.000000282 16 6 -0.000000549 0.000002132 0.000000615 17 6 -0.000000355 0.000002512 0.000000720 18 6 -0.000000928 0.000000962 0.000000002 19 6 -0.000002746 -0.000004725 -0.000002071 20 6 -0.000001409 -0.000000507 -0.000000469 21 6 -0.000000989 -0.000000522 -0.000000415 22 6 -0.000001400 -0.000001905 -0.000000894 23 6 -0.000002307 -0.000003283 -0.000001543 24 6 -0.000002719 -0.000003307 -0.000001580 25 6 -0.000002328 -0.000001899 -0.000001049 26 6 0.000000372 0.000000841 0.000000392 27 6 -0.000000514 -0.000000238 -0.000000287 28 6 -0.000000574 0.000000005 -0.000000052 29 6 0.000000454 0.000001254 0.000000496 30 6 0.000001389 0.000002402 0.000000934 31 6 0.000001240 0.000002215 0.000000970 32 1 0.000004633 -0.000004618 -0.000000542 33 1 0.000004843 0.000000758 0.000001226 34 1 -0.000000913 -0.000000826 -0.000000435 35 1 0.000000001 0.000003494 0.000001096 36 1 -0.000000233 0.000003031 0.000000909 37 1 -0.000000304 0.000000540 0.000000122 38 1 -0.000001092 -0.000001893 -0.000000820 39 1 -0.000003396 -0.000004387 -0.000002084 40 1 -0.000002612 -0.000001924 -0.000001128 41 1 -0.000001332 -0.000001254 -0.000000677 42 1 0.000000414 0.000001412 0.000000557 43 1 0.000002101 0.000003431 0.000001526 44 1 0.000002837 0.000001675 0.000001101 45 1 0.000002116 -0.000000024 0.000000428 46 1 -0.000003382 0.000001410 -0.000000236 47 1 -0.000003353 0.000003686 0.000000500 48 1 -0.000002711 0.000002764 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000027 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= -1.55D-11 DEPred=-8.18D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.29410352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383052D-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 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 0.00000 -0.00001 -0.00001 1.22897 D6 -0.86698 -0.00000 0.00000 -0.00001 -0.00001 -0.86699 D7 -2.94914 0.00000 0.00000 -0.00001 -0.00001 -2.94915 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000032 0.000004 NO Predicted change in Energy=-9.236073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100668 6.703106 2 9 0 -1.707133 11.025988 3.033207 3 9 0 2.316897 9.183279 -0.078975 4 8 0 1.179265 8.317525 4.484307 5 7 0 1.080584 11.284208 4.983508 6 7 0 2.361979 11.070277 5.345107 7 7 0 2.167764 13.017906 4.215788 8 7 0 -0.478476 7.325599 6.511441 9 7 0 3.572290 4.011957 12.032603 10 6 0 2.969822 12.136991 4.863570 11 6 0 0.986153 12.441973 4.309069 12 6 0 0.046451 10.312759 5.238650 13 6 0 0.063908 9.133626 4.236207 14 6 0 -1.255967 8.316075 4.393501 15 6 0 -1.256776 7.085939 3.485351 16 6 0 -1.425139 7.892688 5.822008 17 6 0 -2.169919 7.374441 8.070350 18 6 0 -0.876123 7.028280 7.795045 19 6 0 2.818160 4.523559 11.316142 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204466 6.282036 10.080696 22 6 0 0.690288 5.670404 10.936741 23 6 0 1.888762 5.153206 10.434672 24 6 0 2.176279 5.255950 9.071144 25 6 0 1.271777 5.867296 8.223123 26 6 0 0.189270 9.631601 2.808899 27 6 0 1.219463 9.178805 1.991246 28 6 0 1.313086 9.636224 0.689988 29 6 0 0.414737 10.538077 0.151306 30 6 0 -0.614914 11.000278 0.959072 31 6 0 -0.705583 10.541014 2.257566 32 1 0 4.028941 12.287417 4.991117 33 1 0 0.050764 12.814649 3.926079 34 1 0 1.005182 7.864181 5.326169 35 1 0 -2.084650 8.969950 4.122707 36 1 0 -2.727092 7.230710 8.979668 37 1 0 -1.118500 6.693085 10.485068 38 1 0 0.472170 5.595919 11.992046 39 1 0 3.102227 4.855736 8.684550 40 1 0 1.487722 5.941830 7.167882 41 1 0 1.940020 8.476304 2.378057 42 1 0 0.523888 10.870679 -0.869988 43 1 0 -1.342558 11.711151 0.596744 44 1 0 -0.908159 10.830482 5.204908 45 1 0 0.196302 9.918718 6.241035 46 1 0 -0.403647 6.452331 3.719967 47 1 0 -2.170099 6.510809 3.625969 48 1 0 -1.192599 7.383752 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380475 3.411996 5.618817 3.010008 0.000000 6 N 6.194167 4.680226 5.743122 3.117279 1.348515 7 N 7.487600 4.514539 5.759479 4.810698 2.185649 8 N 2.551247 5.224996 7.395854 2.800231 4.520601 9 N 9.329093 12.572114 13.229093 9.013393 10.429955 10 C 7.358605 5.143779 5.794781 4.235358 2.076258 11 C 6.300218 3.299489 5.625380 4.132683 1.343207 12 C 3.965957 2.906498 5.891332 2.415214 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789684 2.436924 3.823270 15 C 3.753528 3.991396 5.465748 2.906719 5.033209 16 C 1.731891 4.204105 7.105636 2.958521 4.299318 17 C 1.712331 6.238651 9.477072 4.996613 5.948163 18 C 2.538659 6.272746 8.765820 4.104602 5.463183 19 C 8.172585 11.461538 12.321240 7.984618 9.424850 20 C 3.975885 7.546072 9.495917 4.779378 6.238423 21 C 4.689341 8.627293 10.862477 6.113714 7.256336 22 C 6.060636 9.843564 11.676136 6.991442 8.191954 23 C 6.749772 10.109486 11.267722 6.776662 8.243635 24 C 6.283676 9.210369 9.958331 5.604137 7.365406 25 C 4.971443 7.900711 9.000714 4.471122 6.314634 26 C 5.202106 2.364524 3.614915 2.348164 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828651 2.344278 3.602020 4.779490 4.376233 31 C 5.526344 1.356436 4.054412 3.668096 3.342677 32 H 8.275976 6.190893 6.186486 4.912998 3.114369 33 H 6.216894 2.662091 5.861968 4.670037 2.126249 34 H 4.149049 4.755139 5.716310 0.971883 3.437977 35 H 2.842793 2.357291 6.088782 3.348067 4.014409 36 H 2.443359 7.127752 10.550515 6.053847 6.848251 37 H 4.411788 8.640068 11.384289 6.627795 7.495435 38 H 6.754908 10.700270 12.727203 8.017060 9.046900 39 H 7.106427 9.650887 9.805292 5.772678 7.688303 40 H 4.913502 7.290494 7.981946 3.597311 5.786040 41 H 6.502935 4.497981 2.584348 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894433 43 H 7.263179 2.557091 4.498704 5.743642 5.029671 44 H 3.697320 2.322254 6.405754 3.345379 2.051825 45 H 3.621552 3.890921 6.706737 2.572183 2.056183 46 H 4.225608 4.805107 5.412153 2.562962 5.210231 47 H 3.539983 4.577395 6.403268 3.901180 5.932553 48 H 4.648198 3.725872 4.679936 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683933 0.000000 9 N 9.798333 12.007598 7.607376 0.000000 10 C 1.318799 1.356072 6.144569 10.852381 0.000000 11 C 2.201777 1.317803 5.759588 11.722041 2.082169 12 C 2.438614 3.586648 3.289174 9.914103 3.466210 13 C 3.203343 4.417495 2.956320 9.966144 4.225888 14 C 4.645505 5.818998 2.463981 10.009664 5.716438 15 C 5.694649 6.888341 3.133752 10.287116 6.728800 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451686 8.094556 2.300774 7.744592 7.705988 18 C 5.729332 7.612618 1.376286 6.844230 7.034470 19 C 8.872479 11.090175 6.465632 1.159209 9.981134 20 C 6.207569 8.282575 2.455603 5.378172 7.503031 21 C 7.206920 9.241027 3.728766 4.819448 8.460202 22 C 7.951073 10.066774 4.867131 3.501042 9.159500 23 C 7.819164 10.030248 5.070982 2.586522 8.998840 24 C 6.908272 9.155463 4.228859 3.502372 8.104450 25 C 6.045042 8.245772 2.849542 4.821491 7.312936 26 C 3.636317 4.166634 4.412748 11.318213 4.269675 27 C 4.016390 4.537242 5.171995 11.535206 4.479383 28 C 4.982651 4.959588 6.514445 12.860455 5.139786 29 C 5.572303 5.073724 7.181167 13.918535 5.593785 30 C 5.301330 4.735010 6.659631 13.747451 5.421030 31 C 4.384400 4.269163 5.337220 12.509202 4.779854 32 H 2.094159 2.144465 6.873706 10.875398 1.077325 33 H 3.224622 2.146377 6.090472 12.474143 3.139906 34 H 3.481423 5.398650 1.973875 8.148983 4.725539 35 H 5.067361 5.871767 3.315076 10.915544 6.010551 36 H 7.338321 8.952419 3.340273 7.704739 8.571388 37 H 7.595574 9.492459 4.074239 5.620215 8.829028 38 H 8.815995 10.882606 5.825165 3.481569 9.991949 39 H 7.093685 9.352223 4.862516 3.484592 8.223995 40 H 5.512513 7.697284 2.492322 5.633413 6.773957 41 H 3.963600 4.904618 4.925252 10.761271 4.543006 42 H 6.484275 5.760038 8.249716 14.926878 6.360805 43 H 6.056505 5.208401 7.413726 14.635989 6.081428 44 H 3.281914 3.901857 3.765084 10.638803 4.106363 45 H 2.611308 4.194431 2.693086 8.934729 3.809272 46 H 5.622738 7.068576 2.925837 9.532231 6.708464 47 H 6.654616 7.842656 3.442589 10.482881 7.720387 48 H 5.887544 6.796172 4.133670 11.228745 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547756 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891820 2.504386 1.499503 2.477732 17 C 7.056054 4.643762 4.773401 3.903998 4.683938 18 C 6.702848 4.263109 4.240456 3.656938 4.326856 19 C 10.731104 8.839294 8.886175 8.882829 9.191963 20 C 7.543375 5.242817 5.252542 4.913266 5.438688 21 C 8.524909 6.305164 6.508582 6.130837 6.726975 22 C 9.479859 7.377955 7.568581 7.321303 7.830582 23 C 9.563673 7.550744 7.589124 7.509248 7.869112 24 C 8.702452 6.692943 6.547907 6.559345 6.807041 25 C 7.656878 5.492781 5.293709 5.201155 5.506828 26 C 3.283857 2.527461 1.516873 2.516005 3.004835 27 C 4.009365 3.634205 2.525313 3.555684 3.569903 28 C 4.590954 4.769947 3.793247 4.696683 4.574079 29 C 4.608507 5.105632 4.333819 5.071959 5.082034 30 C 3.983011 4.384618 3.832076 4.405814 4.702779 31 C 3.268682 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567134 33 H 1.077275 2.825299 3.694087 4.707780 5.892539 34 H 4.689459 2.631037 1.919766 2.487342 3.018398 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922117 5.584512 5.823331 4.937120 5.689490 37 H 8.696105 6.479510 6.811945 6.305568 7.012096 38 H 10.303434 8.248525 8.534347 8.253701 8.807568 39 H 9.009639 7.140804 6.878915 7.027154 7.141875 40 H 7.118725 4.990413 4.561746 4.567500 4.733106 41 H 4.512782 3.891165 2.721138 3.781801 3.657694 42 H 5.431877 6.152616 5.413148 6.115407 6.038543 43 H 4.442786 5.043029 4.676267 5.094056 5.453805 44 H 2.643454 1.086488 2.182342 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176924 4.172755 2.770280 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815902 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265298 6.738288 27 C 4.829364 7.190212 6.534549 10.544233 7.369002 28 C 6.072514 8.468573 7.878823 11.887798 8.745116 29 C 6.522277 8.910684 8.509509 12.907534 9.521504 30 C 5.827670 8.132343 7.910470 12.688688 9.048795 31 C 4.498515 6.779374 6.559883 11.431725 7.715893 32 H 7.053440 8.487925 7.718821 10.087092 8.021650 33 H 5.477092 7.190429 7.022114 11.446121 8.014715 34 H 2.480550 4.225120 3.214559 7.094112 3.811797 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571085 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875086 4.619354 2.667642 3.397032 40 H 3.755261 4.030529 2.676093 4.581443 2.143879 41 H 4.850330 7.106890 6.274647 9.812476 6.928061 42 H 7.579575 9.970452 9.581590 13.930233 10.590083 43 H 6.472315 8.680228 8.600138 13.560182 9.809269 44 H 3.046099 4.663369 4.600715 9.539912 5.745608 45 H 2.628584 3.926671 3.452489 7.857391 4.313105 46 H 2.745296 4.784959 4.142609 8.473611 5.016063 47 H 2.699471 4.527514 4.395832 9.379267 5.559924 48 H 3.427649 5.714216 5.375816 10.151196 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005371 7.893683 6.682487 27 C 8.709653 9.623451 9.377892 8.150414 7.057275 28 C 10.086573 11.005070 10.741868 9.496087 8.423459 29 C 10.820818 11.836207 11.701162 10.515103 9.365092 30 C 10.277856 11.387054 11.412434 10.324426 9.092500 31 C 8.921400 10.049845 10.130359 9.091857 7.832080 32 H 8.938129 9.501680 9.225487 8.337895 7.698427 33 H 8.978835 10.029886 10.219477 9.387408 8.259611 34 H 5.154800 6.032441 5.850376 4.711600 3.528593 35 H 6.801294 8.063395 8.378331 7.512412 6.140478 36 H 2.911338 4.235939 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291217 9.093183 8.715196 7.431279 6.435703 42 H 11.895530 12.902303 12.741574 11.536103 10.405665 43 H 10.987078 12.146548 12.256953 11.219058 9.957261 44 H 6.704988 7.876253 8.210034 7.452311 6.204431 45 H 5.303685 6.351524 6.569712 5.802692 4.636739 46 H 6.366125 7.340976 7.213191 6.059904 4.840220 47 H 6.751263 7.895282 8.042131 7.079237 5.778792 48 H 7.782368 8.869593 8.853219 7.735920 6.466327 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153495 5.153238 5.736236 6.288596 6.283272 33 H 3.376250 4.281215 4.708304 4.423141 3.540932 34 H 3.182159 3.591082 4.972838 5.854703 5.615279 35 H 2.708244 3.937501 4.875664 4.947524 4.036205 36 H 7.235180 8.258839 9.530390 9.937290 9.110483 37 H 8.322783 9.153683 10.512768 11.132000 10.466620 38 H 10.034786 10.649484 12.031945 12.830874 12.333505 39 H 8.112797 8.187432 9.485100 10.598484 10.547775 40 H 5.856716 6.111263 7.459367 8.456307 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996695 4.612988 5.524562 5.913844 5.448511 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739159 0.000000 33 H 2.919830 4.151888 0.000000 34 H 4.416840 5.368463 5.232427 0.000000 35 H 2.801575 7.009688 4.402314 3.495441 0.000000 36 H 7.760880 9.333960 8.027179 5.261104 5.198822 37 H 9.092242 9.379563 9.047710 5.700503 6.826214 38 H 10.981856 10.316965 10.832703 7.061375 8.935765 39 H 9.387648 8.350457 9.762108 4.972631 8.039954 40 H 7.076319 7.173742 7.733678 2.705584 5.586094 41 H 3.358089 5.071120 4.978644 3.152773 4.414234 42 H 3.376667 6.974604 5.196646 6.903842 5.945104 43 H 2.129151 6.963878 3.774059 6.532880 4.527395 44 H 2.968443 5.152022 2.547911 3.531929 2.452931 45 H 4.131425 4.675698 3.710339 2.390060 3.254261 46 H 4.352828 7.437196 6.381853 2.560860 3.053911 47 H 4.501099 8.582594 6.690343 3.847688 2.510264 48 H 3.199828 7.603742 5.766109 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942019 2.467085 0.000000 41 H 8.180141 8.846358 10.142976 7.364176 5.437881 42 H 10.992451 12.210121 13.901715 11.580871 9.477863 43 H 9.605451 11.090994 13.059180 11.496322 9.191050 44 H 5.524101 6.711363 8.681658 7.993041 5.787265 45 H 4.824079 5.490468 7.199779 6.328424 4.282809 46 H 5.802475 6.807024 8.362283 6.283896 3.965603 47 H 5.430524 6.941637 8.820989 7.491724 5.123333 48 H 6.718699 8.074663 9.859154 7.989153 5.622537 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181935 6.118735 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650569 4.327997 47 H 4.723720 6.817600 6.074914 4.769184 4.904311 48 H 3.318261 5.105218 4.706135 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190780521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792353481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000012 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000053 0.000003972 0.000001284 2 9 0.000002230 0.000003244 0.000001493 3 9 -0.000001488 -0.000001079 -0.000000594 4 8 -0.000000580 -0.000000836 -0.000000366 5 7 0.000003005 -0.000000914 0.000000723 6 7 0.000003250 -0.000002669 -0.000000388 7 7 0.000005154 -0.000002085 0.000000575 8 7 -0.000001044 0.000000796 -0.000000045 9 7 -0.000003082 -0.000005908 -0.000002517 10 6 0.000004453 -0.000002955 -0.000000109 11 6 0.000004754 -0.000000776 0.000000385 12 6 0.000002283 0.000000620 0.000000638 13 6 0.000000204 0.000000662 0.000000368 14 6 -0.000000612 0.000002413 0.000000585 15 6 -0.000002726 0.000002523 0.000000227 16 6 -0.000000884 0.000002112 0.000000529 17 6 -0.000000446 0.000002459 0.000000745 18 6 -0.000000992 0.000001004 0.000000171 19 6 -0.000002807 -0.000004668 -0.000002053 20 6 -0.000001469 -0.000000498 -0.000000442 21 6 -0.000000969 -0.000000512 -0.000000262 22 6 -0.000001561 -0.000001827 -0.000000874 23 6 -0.000002203 -0.000003352 -0.000001470 24 6 -0.000002768 -0.000003276 -0.000001738 25 6 -0.000002169 -0.000002009 -0.000001117 26 6 0.000000332 0.000000905 0.000000322 27 6 -0.000000615 -0.000000269 -0.000000072 28 6 -0.000000408 -0.000000005 -0.000000365 29 6 0.000000407 0.000001286 0.000000550 30 6 0.000001285 0.000002402 0.000001165 31 6 0.000001303 0.000002156 0.000000802 32 1 0.000004657 -0.000004651 -0.000000501 33 1 0.000004947 0.000000833 0.000001271 34 1 -0.000000909 -0.000000820 -0.000000486 35 1 0.000000036 0.000003412 0.000001100 36 1 -0.000000221 0.000002965 0.000000914 37 1 -0.000000274 0.000000558 0.000000116 38 1 -0.000001093 -0.000001876 -0.000000810 39 1 -0.000003365 -0.000004416 -0.000002102 40 1 -0.000002613 -0.000001937 -0.000001154 41 1 -0.000001328 -0.000001250 -0.000000627 42 1 0.000000449 0.000001405 0.000000516 43 1 0.000002108 0.000003420 0.000001522 44 1 0.000002909 0.000001631 0.000001141 45 1 0.000002111 -0.000000060 0.000000393 46 1 -0.000003344 0.000001411 -0.000000239 47 1 -0.000003291 0.000003739 0.000000508 48 1 -0.000002671 0.000002721 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 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= -4.18D-11 DEPred=-9.24D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.86232931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -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 0.000048 0.000004 NO Predicted change in Energy=-2.228564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901551 8.100723 6.703129 2 9 0 -1.707151 11.025967 3.033180 3 9 0 2.316925 9.183278 -0.078954 4 8 0 1.179273 8.317559 4.484330 5 7 0 1.080555 11.284235 4.983511 6 7 0 2.361941 11.070329 5.345155 7 7 0 2.167739 13.017926 4.215780 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572278 4.011882 12.032564 10 6 0 2.969787 12.137039 4.863612 11 6 0 0.986133 12.441979 4.309035 12 6 0 0.046425 10.312781 5.238646 13 6 0 0.063906 9.133641 4.236214 14 6 0 -1.255960 8.316074 4.393504 15 6 0 -1.256744 7.085929 3.485366 16 6 0 -1.425135 7.892698 5.822014 17 6 0 -2.169899 7.374488 8.070369 18 6 0 -0.876115 7.028295 7.795052 19 6 0 2.818150 4.523500 11.316112 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204430 6.282080 10.080705 22 6 0 0.690319 5.670430 10.936741 23 6 0 1.888758 5.153167 10.434652 24 6 0 2.176243 5.255865 9.071113 25 6 0 1.271745 5.867229 8.223102 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219478 9.178812 1.991260 28 6 0 1.313103 9.636219 0.689997 29 6 0 0.414747 10.538054 0.151300 30 6 0 -0.614917 11.000251 0.959053 31 6 0 -0.705590 10.540999 2.257551 32 1 0 4.028900 12.287481 4.991191 33 1 0 0.050752 12.814635 3.926006 34 1 0 1.005183 7.864206 5.326186 35 1 0 -2.084650 8.969935 4.122697 36 1 0 -2.727066 7.230772 8.979694 37 1 0 -1.118435 6.693182 10.485090 38 1 0 0.472227 5.595981 11.992053 39 1 0 3.102163 4.855601 8.684505 40 1 0 1.487665 5.941729 7.167852 41 1 0 1.940040 8.476325 2.378085 42 1 0 0.523902 10.870647 -0.869997 43 1 0 -1.342567 11.711110 0.596713 44 1 0 -0.908189 10.830497 5.204888 45 1 0 0.196268 9.918749 6.241035 46 1 0 -0.403609 6.452335 3.719996 47 1 0 -2.170060 6.510788 3.625981 48 1 0 -1.192561 7.383732 2.440350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842744 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380428 3.412008 5.618824 3.009999 0.000000 6 N 6.194110 4.680247 5.743165 3.117285 1.348515 7 N 7.487556 4.514556 5.759471 4.810679 2.185650 8 N 2.551247 5.225006 7.395847 2.800232 4.520617 9 N 9.329093 12.572139 13.229063 9.013388 10.430003 10 C 7.358551 5.143804 5.794816 4.235354 2.076258 11 C 6.300181 3.299496 5.625352 4.132659 1.343207 12 C 3.965914 2.906500 5.891334 2.415212 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844067 3.065547 5.789683 2.436926 3.823270 15 C 3.753558 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204105 7.105633 2.958520 4.299313 17 C 1.712331 6.238646 9.477066 4.996600 5.948132 18 C 2.538659 6.272752 8.765809 4.104594 5.463181 19 C 8.172584 11.461562 12.321213 7.984613 9.424894 20 C 3.975885 7.546085 9.495902 4.779372 6.238438 21 C 4.689343 8.627296 10.862451 6.113691 7.256316 22 C 6.060637 9.843572 11.676107 6.991421 8.191950 23 C 6.749771 10.109507 11.267698 6.776656 8.243672 24 C 6.283674 9.210400 9.958317 5.604150 7.365478 25 C 4.971440 7.900740 9.000706 4.471139 6.314702 26 C 5.202095 2.364524 3.614915 2.348165 2.873065 27 C 6.351918 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067412 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934608 30 C 6.828642 2.344278 3.602020 4.779490 4.376246 31 C 5.526332 1.356437 4.054412 3.668097 3.342689 32 H 8.275918 6.190921 6.186541 4.912999 3.114370 33 H 6.216870 2.662085 5.861911 4.670009 2.126249 34 H 4.149034 4.755141 5.716306 0.971883 3.437981 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127746 10.550508 6.053832 6.848213 37 H 4.411792 8.640057 11.384257 6.627758 7.495379 38 H 6.754911 10.700273 12.727168 8.017032 9.046876 39 H 7.106424 9.650928 9.805284 5.772706 7.688407 40 H 4.913496 7.290531 7.981949 3.597356 5.786144 41 H 6.502929 4.497981 2.584350 2.245049 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894444 43 H 7.263170 2.557091 4.498704 5.743642 5.029686 44 H 3.697280 2.322255 6.405753 3.345378 2.051826 45 H 3.621495 3.890921 6.706740 2.572182 2.056182 46 H 4.225634 4.805106 5.412151 2.562963 5.210227 47 H 3.540030 4.577394 6.403263 3.901181 5.932553 48 H 4.648226 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683947 0.000000 9 N 9.798368 12.007651 7.607373 0.000000 10 C 1.318799 1.356071 6.144579 10.852421 0.000000 11 C 2.201776 1.317803 5.759606 11.722099 2.082169 12 C 2.438614 3.586647 3.289196 9.914146 3.466210 13 C 3.203354 4.417489 2.956326 9.966151 4.225894 14 C 4.645511 5.818996 2.463977 10.009655 5.716443 15 C 5.694659 6.888336 3.133730 10.287071 6.728807 16 C 4.966556 6.461942 1.301183 8.865992 6.184521 17 C 6.451636 8.094527 2.300774 7.744592 7.705943 18 C 5.729313 7.612615 1.376286 6.844229 7.034455 19 C 8.872509 11.090222 6.465629 1.159209 9.981168 20 C 6.207567 8.282588 2.455602 5.378171 7.503031 21 C 7.206873 9.241004 3.728763 4.819448 8.460156 22 C 7.951041 10.066767 4.867128 3.501043 9.159470 23 C 7.819187 10.030286 5.070979 2.586522 8.998865 24 C 6.908345 9.155541 4.228858 3.502371 8.104525 25 C 6.045109 8.245841 2.849542 4.821490 7.313004 26 C 3.636345 4.166631 4.412750 11.318214 4.269696 27 C 4.016425 4.537233 5.171991 11.535191 4.479408 28 C 4.982693 4.959585 6.514441 12.860438 5.139821 29 C 5.572344 5.073731 7.181165 13.918526 5.593825 30 C 5.301366 4.735024 6.659633 13.747456 5.421067 31 C 4.384431 4.269174 5.337225 12.509212 4.779885 32 H 2.094159 2.144465 6.873712 10.875430 1.077325 33 H 3.224622 2.146376 6.090494 12.474209 3.139906 34 H 3.481433 5.398645 1.973873 8.148981 4.725542 35 H 5.067369 5.871772 3.315078 10.915545 6.010560 36 H 7.338260 8.952382 3.340273 7.704739 8.571331 37 H 7.595483 9.492396 4.074235 5.620216 8.828938 38 H 8.815937 10.882576 5.825162 3.481570 9.991892 39 H 7.093802 9.352337 4.862516 3.484590 8.224116 40 H 5.512633 7.697389 2.492323 5.633413 6.774074 41 H 3.963630 4.904600 4.925244 10.761246 4.543022 42 H 6.484318 5.760046 8.249713 14.926866 6.360848 43 H 6.056541 5.208422 7.413730 14.636000 6.081467 44 H 3.281912 3.901861 3.765112 10.638856 4.106363 45 H 2.611298 4.194432 2.693111 8.934782 3.809267 46 H 5.622746 7.068565 2.925807 9.532170 6.708466 47 H 6.654623 7.842653 3.442563 10.482825 7.720392 48 H 5.887561 6.796169 4.133651 11.228697 6.766925 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435245 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056036 4.643739 4.773390 3.903999 4.683949 18 C 6.702854 4.263113 4.240454 3.656936 4.326846 19 C 10.731157 8.839334 8.886182 8.882821 9.191921 20 C 7.543398 5.242837 5.252544 4.913262 5.438665 21 C 8.524903 6.305157 6.508569 6.130832 6.726963 22 C 9.479867 7.377961 7.568572 7.321297 7.830561 23 C 9.563718 7.550780 7.589130 7.509241 7.869074 24 C 8.702528 6.693006 6.547928 6.559339 6.806990 25 C 7.656947 5.492842 5.293732 5.201149 5.506781 26 C 3.283839 2.527463 1.516873 2.516005 3.004834 27 C 4.009338 3.634206 2.525313 3.555683 3.569900 28 C 4.590929 4.769949 3.793248 4.696683 4.574077 29 C 4.608490 5.105635 4.333819 5.071957 5.082031 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268675 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122292 6.637699 7.567145 33 H 1.077275 2.825299 3.694066 4.707771 5.892519 34 H 4.689453 2.631046 1.919768 2.487338 3.018385 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922095 5.584485 5.823318 4.937122 5.689505 37 H 8.696065 6.479473 6.811918 6.305562 7.012098 38 H 10.303425 8.248516 8.534331 8.253695 8.807554 39 H 9.009743 7.140889 6.878949 7.027148 7.141813 40 H 7.118822 4.990502 4.561787 4.567494 4.733042 41 H 4.512751 3.891164 2.721137 3.781800 3.657691 42 H 5.431861 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176907 4.172753 2.770279 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164192 1.088442 48 H 5.815888 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724855 10.265299 6.738287 27 C 4.829362 7.190204 6.534541 10.544220 7.368993 28 C 6.072512 8.468567 7.878816 11.887783 8.745106 29 C 6.522275 8.910679 8.509505 12.907527 9.521500 30 C 5.827668 8.132339 7.910469 12.688693 9.048797 31 C 4.498515 6.779369 6.559884 11.431735 7.715898 32 H 7.053430 8.487870 7.718797 10.087117 8.021641 33 H 5.477094 7.190427 7.022131 11.446182 8.014749 34 H 2.480545 4.225105 3.214549 7.094109 3.811790 35 H 2.117328 4.258736 4.326281 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720410 2.721640 4.571085 2.155369 38 H 6.851589 5.052081 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850327 7.106880 6.274635 9.812453 6.928045 42 H 7.579573 9.970448 9.581586 13.930223 10.590077 43 H 6.472314 8.680225 8.600140 13.560193 9.809274 44 H 3.046102 4.663356 4.600729 9.539962 5.745638 45 H 2.628575 3.926636 3.452491 7.857442 4.313130 46 H 2.745294 4.784965 4.142592 8.473554 5.016029 47 H 2.699472 4.527534 4.395823 9.379215 5.559897 48 H 3.427650 5.714227 5.375807 10.151152 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005372 7.893696 6.682502 27 C 8.709632 9.623429 9.377880 8.150414 7.057278 28 C 10.086552 11.005049 10.741854 9.496084 8.423459 29 C 10.820803 11.836192 11.701156 10.515106 9.365097 30 C 10.277848 11.387049 11.412438 10.324439 9.092513 31 C 8.921394 10.049842 10.130367 9.091877 7.832098 32 H 8.938068 9.501634 9.225503 8.337968 7.698492 33 H 8.978848 10.029911 10.219532 9.387484 8.259680 34 H 5.154778 6.032422 5.850372 4.711613 3.528610 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235944 5.266799 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291189 9.093153 8.715175 7.431270 6.435699 42 H 11.895515 12.902287 12.741566 11.536103 10.405667 43 H 10.987075 12.146547 12.256962 11.219076 9.957277 44 H 6.704995 7.876271 8.210080 7.452378 6.204494 45 H 5.303676 6.351532 6.569758 5.802769 4.636815 46 H 6.366103 7.340944 7.213139 6.059837 4.840157 47 H 6.751257 7.895263 8.042085 7.079170 5.778729 48 H 7.782355 8.869571 8.853180 7.735869 6.466282 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153524 5.153277 5.736289 6.288652 6.283322 33 H 3.376211 4.281165 4.708249 4.423090 3.540892 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235171 8.258830 9.530384 9.937286 9.110478 37 H 8.322758 9.153652 10.512739 11.131977 10.466602 38 H 10.034769 10.649457 12.031918 12.830854 12.333494 39 H 8.112821 8.187442 9.485104 10.598494 10.547797 40 H 5.856745 6.111280 7.459379 8.456322 8.280017 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259336 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664249 3.040054 3.796813 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739197 0.000000 33 H 2.919798 4.151888 0.000000 34 H 4.416841 5.368468 5.232418 0.000000 35 H 2.801574 7.009699 4.402312 3.495438 0.000000 36 H 7.760874 9.333892 8.027177 5.261088 5.198827 37 H 9.092224 9.379454 9.047695 5.700469 6.826216 38 H 10.981847 10.316887 10.832715 7.061350 8.935767 39 H 9.387676 8.350583 9.762205 4.972659 8.039954 40 H 7.076349 7.173862 7.733766 2.705632 5.586093 41 H 3.358089 5.071150 4.978595 3.152768 4.414233 42 H 3.376666 6.974665 5.196596 6.903840 5.945102 43 H 2.129151 6.963928 3.774030 6.532880 4.527393 44 H 2.968443 5.152020 2.547923 3.531939 2.452935 45 H 4.131427 4.675689 3.710349 2.390072 3.254257 46 H 4.352827 7.437203 6.381829 2.560843 3.053911 47 H 4.501096 8.582603 6.690329 3.847675 2.510264 48 H 3.199827 7.603762 5.766083 3.659095 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267800 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301467 4.942900 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846321 10.142940 7.364178 5.437894 42 H 10.992447 12.210098 13.901694 11.580878 9.477874 43 H 9.605448 11.090980 13.059175 11.496348 9.191074 44 H 5.524083 6.711342 8.681665 7.993125 5.787348 45 H 4.824039 5.490422 7.199769 6.328526 4.282919 46 H 5.802485 6.807017 8.362257 6.283816 3.965520 47 H 5.430550 6.941654 8.820981 7.491639 5.123245 48 H 6.718714 8.074663 9.859137 7.989091 5.622478 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650570 4.327992 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318256 5.105215 4.706134 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190216266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791789168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000025 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000125 0.000003633 0.000001118 2 9 0.000002232 0.000003265 0.000001471 3 9 -0.000001309 -0.000001134 -0.000000713 4 8 -0.000000775 -0.000000816 -0.000000437 5 7 0.000003815 -0.000000681 -0.000000009 6 7 0.000003173 -0.000002466 0.000000139 7 7 0.000005377 -0.000001961 0.000000252 8 7 -0.000001195 0.000000764 0.000000060 9 7 -0.000003161 -0.000005820 -0.000002499 10 6 0.000004345 -0.000003592 -0.000000199 11 6 0.000004318 -0.000000234 0.000001266 12 6 0.000002138 0.000000179 0.000000509 13 6 0.000000372 0.000000659 0.000000110 14 6 -0.000000844 0.000002208 0.000000618 15 6 -0.000002573 0.000002621 0.000000342 16 6 -0.000000376 0.000002252 0.000000553 17 6 -0.000000395 0.000002646 0.000000713 18 6 -0.000000932 0.000000854 0.000000042 19 6 -0.000002585 -0.000004848 -0.000002005 20 6 -0.000001344 -0.000000535 -0.000000432 21 6 -0.000001030 -0.000000513 -0.000000520 22 6 -0.000001299 -0.000001954 -0.000000901 23 6 -0.000002434 -0.000003213 -0.000001603 24 6 -0.000002638 -0.000003353 -0.000001475 25 6 -0.000002443 -0.000001806 -0.000001031 26 6 0.000000346 0.000000860 0.000000359 27 6 -0.000000557 -0.000000175 -0.000000310 28 6 -0.000000646 -0.000000045 0.000000246 29 6 0.000000408 0.000001305 0.000000405 30 6 0.000001385 0.000002398 0.000000903 31 6 0.000001265 0.000002183 0.000001164 32 1 0.000004634 -0.000004590 -0.000000558 33 1 0.000004817 0.000000674 0.000001205 34 1 -0.000000889 -0.000000838 -0.000000393 35 1 0.000000029 0.000003506 0.000001122 36 1 -0.000000221 0.000003075 0.000000914 37 1 -0.000000321 0.000000542 0.000000116 38 1 -0.000001083 -0.000001902 -0.000000823 39 1 -0.000003422 -0.000004376 -0.000002071 40 1 -0.000002622 -0.000001913 -0.000001146 41 1 -0.000001314 -0.000001267 -0.000000727 42 1 0.000000400 0.000001424 0.000000545 43 1 0.000002110 0.000003433 0.000001515 44 1 0.000002789 0.000001711 0.000001072 45 1 0.000002112 0.000000014 0.000000470 46 1 -0.000003404 0.000001385 -0.000000241 47 1 -0.000003390 0.000003646 0.000000486 48 1 -0.000002738 0.000002790 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005820 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000067 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= 5.73D-11 DEPred=-2.23D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.68916358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38124 0.61876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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-0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 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 0.000030 0.000004 NO Predicted change in Energy=-3.550180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100689 6.703115 2 9 0 -1.707140 11.025980 3.033197 3 9 0 2.316908 9.183279 -0.078967 4 8 0 1.179268 8.317538 4.484316 5 7 0 1.080573 11.284218 4.983509 6 7 0 2.361965 11.070296 5.345124 7 7 0 2.167754 13.017914 4.215785 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572286 4.011929 12.032588 10 6 0 2.969809 12.137010 4.863586 11 6 0 0.986145 12.441975 4.309056 12 6 0 0.046441 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256764 7.085935 3.485357 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169911 7.374459 8.070357 18 6 0 -0.876120 7.028286 7.795047 19 6 0 2.818156 4.523537 11.316131 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204452 6.282053 10.080699 22 6 0 0.690299 5.670414 10.936741 23 6 0 1.888760 5.153191 10.434664 24 6 0 2.176265 5.255918 9.071132 25 6 0 1.271764 5.867270 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313092 9.636222 0.689992 29 6 0 0.414741 10.538068 0.151303 30 6 0 -0.614915 11.000268 0.959065 31 6 0 -0.705586 10.541008 2.257561 32 1 0 4.028925 12.287442 4.991145 33 1 0 0.050759 12.814644 3.926052 34 1 0 1.005183 7.864190 5.326175 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727082 7.230733 8.979678 37 1 0 -1.118475 6.693122 10.485077 38 1 0 0.472192 5.595943 11.992048 39 1 0 3.102202 4.855684 8.684533 40 1 0 1.487700 5.941791 7.167870 41 1 0 1.940028 8.476312 2.378068 42 1 0 0.523894 10.870667 -0.869992 43 1 0 -1.342561 11.711136 0.596733 44 1 0 -0.908170 10.830488 5.204901 45 1 0 0.196290 9.918730 6.241035 46 1 0 -0.403633 6.452333 3.719978 47 1 0 -2.170084 6.510801 3.625973 48 1 0 -1.192585 7.383744 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380457 3.412000 5.618820 3.010004 0.000000 6 N 6.194146 4.680233 5.743138 3.117281 1.348515 7 N 7.487583 4.514545 5.759476 4.810691 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520607 9 N 9.329093 12.572123 13.229082 9.013391 10.429973 10 C 7.358585 5.143788 5.794794 4.235357 2.076258 11 C 6.300203 3.299491 5.625369 4.132674 1.343207 12 C 3.965940 2.906499 5.891332 2.415213 1.441611 13 C 3.993321 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753540 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238649 9.477070 4.996608 5.948151 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461547 12.321230 7.984616 9.424867 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627294 10.862467 6.113705 7.256328 22 C 6.060636 9.843567 11.676125 6.991434 8.191953 23 C 6.749771 10.109493 11.267713 6.776660 8.243649 24 C 6.283675 9.210380 9.958326 5.604142 7.365434 25 C 4.971442 7.900722 9.000711 4.471128 6.314660 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356436 4.054412 3.668097 3.342681 32 H 8.275954 6.190903 6.186506 4.912999 3.114369 33 H 6.216884 2.662088 5.861947 4.670027 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550512 6.053841 6.848236 37 H 4.411790 8.640063 11.384277 6.627781 7.495414 38 H 6.754909 10.700271 12.727190 8.017049 9.046890 39 H 7.106426 9.650902 9.805289 5.772688 7.688343 40 H 4.913500 7.290508 7.981947 3.597328 5.786080 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894437 43 H 7.263175 2.557091 4.498704 5.743642 5.029676 44 H 3.697305 2.322255 6.405754 3.345379 2.051825 45 H 3.621531 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412152 2.562962 5.210230 47 H 3.540001 4.577395 6.403266 3.901180 5.932553 48 H 4.648209 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798347 12.007618 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852397 0.000000 11 C 2.201777 1.317803 5.759595 11.722063 2.082169 12 C 2.438614 3.586647 3.289182 9.914119 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716440 15 C 5.694653 6.888340 3.133744 10.287099 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451667 8.094545 2.300774 7.744592 7.705971 18 C 5.729325 7.612617 1.376286 6.844229 7.034465 19 C 8.872491 11.090193 6.465631 1.159209 9.981148 20 C 6.207568 8.282580 2.455603 5.378172 7.503031 21 C 7.206903 9.241018 3.728765 4.819448 8.460185 22 C 7.951061 10.066771 4.867130 3.501042 9.159489 23 C 7.819173 10.030262 5.070981 2.586522 8.998850 24 C 6.908301 9.155493 4.228859 3.502371 8.104479 25 C 6.045068 8.245799 2.849542 4.821491 7.312963 26 C 3.636327 4.166633 4.412748 11.318213 4.269683 27 C 4.016403 4.537239 5.171994 11.535200 4.479393 28 C 4.982666 4.959587 6.514443 12.860448 5.139799 29 C 5.572318 5.073727 7.181166 13.918531 5.593800 30 C 5.301343 4.735015 6.659631 13.747453 5.421043 31 C 4.384411 4.269167 5.337222 12.509206 4.779865 32 H 2.094159 2.144465 6.873708 10.875411 1.077325 33 H 3.224622 2.146377 6.090480 12.474168 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010554 36 H 7.338298 8.952405 3.340273 7.704739 8.571367 37 H 7.595540 9.492435 4.074237 5.620216 8.828994 38 H 8.815973 10.882594 5.825164 3.481569 9.991928 39 H 7.093730 9.352267 4.862516 3.484591 8.224042 40 H 5.512559 7.697324 2.492323 5.633413 6.774003 41 H 3.963611 4.904612 4.925249 10.761262 4.543012 42 H 6.484291 5.760041 8.249715 14.926873 6.360820 43 H 6.056518 5.208409 7.413727 14.635993 6.081442 44 H 3.281913 3.901858 3.765095 10.638822 4.106363 45 H 2.611304 4.194431 2.693096 8.934749 3.809270 46 H 5.622741 7.068572 2.925825 9.532208 6.708465 47 H 6.654618 7.842655 3.442579 10.482859 7.720389 48 H 5.887550 6.796171 4.133662 11.228726 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702850 4.263111 4.240455 3.656938 4.326852 19 C 10.731124 8.839309 8.886177 8.882825 9.191947 20 C 7.543384 5.242824 5.252543 4.913264 5.438679 21 C 8.524907 6.305161 6.508577 6.130835 6.726971 22 C 9.479862 7.377957 7.568577 7.321300 7.830574 23 C 9.563690 7.550757 7.589126 7.509245 7.869098 24 C 8.702481 6.692967 6.547915 6.559343 6.807021 25 C 7.656904 5.492804 5.293718 5.201153 5.506810 26 C 3.283850 2.527462 1.516873 2.516005 3.004835 27 C 4.009355 3.634206 2.525313 3.555684 3.569902 28 C 4.590945 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892532 34 H 4.689457 2.631041 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584502 5.823326 4.937121 5.689496 37 H 8.696089 6.479496 6.811935 6.305566 7.012097 38 H 10.303430 8.248521 8.534340 8.253699 8.807563 39 H 9.009678 7.140836 6.878928 7.027152 7.141851 40 H 7.118762 4.990447 4.561762 4.567498 4.733081 41 H 4.512770 3.891164 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544228 7.368999 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910469 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487905 7.718812 10.087102 8.021647 33 H 5.477092 7.190428 7.022120 11.446144 8.014728 34 H 2.480548 4.225114 3.214555 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663364 4.600720 9.539930 5.745619 45 H 2.628581 3.926658 3.452490 7.857410 4.313114 46 H 2.745295 4.784961 4.142602 8.473589 5.016050 47 H 2.699471 4.527522 4.395829 9.379247 5.559914 48 H 3.427649 5.714220 5.375812 10.151179 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150414 7.057276 28 C 10.086565 11.005062 10.741862 9.496086 8.423459 29 C 10.820812 11.836201 11.701160 10.515104 9.365094 30 C 10.277852 11.387052 11.412435 10.324431 9.092505 31 C 8.921398 10.049844 10.130362 9.091865 7.832087 32 H 8.938107 9.501663 9.225494 8.337924 7.698453 33 H 8.978840 10.029895 10.219498 9.387436 8.259637 34 H 5.154792 6.032434 5.850375 4.711605 3.528600 35 H 6.801295 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093172 8.715188 7.431276 6.435701 42 H 11.895524 12.902297 12.741571 11.536103 10.405666 43 H 10.987077 12.146547 12.256956 11.219065 9.957267 44 H 6.704990 7.876259 8.210051 7.452336 6.204455 45 H 5.303681 6.351527 6.569729 5.802721 4.636767 46 H 6.366117 7.340964 7.213171 6.059878 4.840196 47 H 6.751261 7.895275 8.042113 7.079211 5.778768 48 H 7.782363 8.869585 8.853204 7.735900 6.466310 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153253 5.736256 6.288617 6.283290 33 H 3.376236 4.281196 4.708284 4.423122 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530387 9.937289 9.110481 37 H 8.322773 9.153671 10.512757 11.131991 10.466612 38 H 10.034779 10.649474 12.031935 12.830867 12.333501 39 H 8.112806 8.187436 9.485101 10.598488 10.547783 40 H 5.856727 6.111270 7.459372 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416840 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333935 8.027178 5.261098 5.198824 37 H 9.092235 9.379522 9.047704 5.700490 6.826215 38 H 10.981852 10.316935 10.832707 7.061366 8.935766 39 H 9.387659 8.350506 9.762145 4.972642 8.039954 40 H 7.076330 7.173789 7.733712 2.705602 5.586093 41 H 3.358089 5.071131 4.978626 3.152771 4.414233 42 H 3.376667 6.974627 5.196628 6.903841 5.945103 43 H 2.129151 6.963896 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381844 2.560853 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603749 5.766100 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846344 10.142963 7.364177 5.437886 42 H 10.992449 12.210112 13.901707 11.580874 9.477867 43 H 9.605450 11.090988 13.059178 11.496332 9.191059 44 H 5.524093 6.711354 8.681660 7.993072 5.787297 45 H 4.824064 5.490450 7.199775 6.328463 4.282851 46 H 5.802479 6.807021 8.362273 6.283866 3.965571 47 H 5.430534 6.941644 8.820986 7.491691 5.123299 48 H 6.718705 8.074663 9.859147 7.989129 5.622515 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190630844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792203780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000015 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2678 2589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000032 0.000003840 0.000001209 2 9 0.000002222 0.000003254 0.000001490 3 9 -0.000001413 -0.000001103 -0.000000638 4 8 -0.000000667 -0.000000849 -0.000000392 5 7 0.000003266 -0.000000841 0.000000407 6 7 0.000003225 -0.000002587 -0.000000132 7 7 0.000005263 -0.000002042 0.000000411 8 7 -0.000001108 0.000000750 0.000000024 9 7 -0.000003090 -0.000005899 -0.000002490 10 6 0.000004423 -0.000003176 -0.000000147 11 6 0.000004583 -0.000000563 0.000000762 12 6 0.000002200 0.000000429 0.000000585 13 6 0.000000291 0.000000725 0.000000289 14 6 -0.000000693 0.000002316 0.000000588 15 6 -0.000002651 0.000002549 0.000000266 16 6 -0.000000685 0.000002188 0.000000543 17 6 -0.000000369 0.000002536 0.000000724 18 6 -0.000000988 0.000000942 0.000000136 19 6 -0.000002784 -0.000004688 -0.000002101 20 6 -0.000001419 -0.000000501 -0.000000482 21 6 -0.000000966 -0.000000521 -0.000000343 22 6 -0.000001405 -0.000001892 -0.000000888 23 6 -0.000002312 -0.000003295 -0.000001487 24 6 -0.000002732 -0.000003314 -0.000001613 25 6 -0.000002279 -0.000001938 -0.000001073 26 6 0.000000289 0.000000903 0.000000359 27 6 -0.000000589 -0.000000229 -0.000000168 28 6 -0.000000535 0.000000023 -0.000000165 29 6 0.000000409 0.000001281 0.000000510 30 6 0.000001345 0.000002378 0.000001066 31 6 0.000001334 0.000002146 0.000000919 32 1 0.000004645 -0.000004628 -0.000000522 33 1 0.000004904 0.000000762 0.000001238 34 1 -0.000000896 -0.000000819 -0.000000459 35 1 0.000000027 0.000003450 0.000001110 36 1 -0.000000222 0.000003012 0.000000914 37 1 -0.000000299 0.000000565 0.000000116 38 1 -0.000001084 -0.000001876 -0.000000840 39 1 -0.000003397 -0.000004407 -0.000002092 40 1 -0.000002622 -0.000001934 -0.000001146 41 1 -0.000001307 -0.000001266 -0.000000662 42 1 0.000000427 0.000001406 0.000000545 43 1 0.000002105 0.000003425 0.000001516 44 1 0.000002892 0.000001652 0.000001119 45 1 0.000002111 -0.000000018 0.000000403 46 1 -0.000003378 0.000001408 -0.000000241 47 1 -0.000003337 0.000003698 0.000000499 48 1 -0.000002699 0.000002749 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005899 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 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= -4.55D-12 DEPred=-3.55D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.97097324D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76576 0.23424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R51 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 0.00000 -0.00000 2.01225 A10 2.12096 0.00000 -0.00000 0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A15 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 0.00000 1.87934 A17 1.88438 -0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 -0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 -0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 0.00000 -0.00000 2.14807 A42 1.92935 0.00000 -0.00000 0.00000 -0.00000 1.92935 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 -0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10839 0.00000 -0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 -0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 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0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.714223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901561 8.100697 6.703118 2 9 0 -1.707143 11.025977 3.033193 3 9 0 2.316912 9.183279 -0.078964 4 8 0 1.179269 8.317543 4.484319 5 7 0 1.080569 11.284222 4.983510 6 7 0 2.361959 11.070304 5.345132 7 7 0 2.167751 13.017917 4.215784 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572283 4.011918 12.032583 10 6 0 2.969804 12.137016 4.863593 11 6 0 0.986142 12.441977 4.309052 12 6 0 0.046437 10.312770 5.238648 13 6 0 0.063907 9.133634 4.236210 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256759 7.085934 3.485359 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169908 7.374466 8.070360 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818155 4.523528 11.316127 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204446 6.282061 10.080701 22 6 0 0.690305 5.670419 10.936741 23 6 0 1.888760 5.153185 10.434661 24 6 0 2.176259 5.255904 9.071128 25 6 0 1.271760 5.867260 8.223112 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219471 9.178809 1.991253 28 6 0 1.313095 9.636222 0.689993 29 6 0 0.414742 10.538065 0.151302 30 6 0 -0.614916 11.000264 0.959062 31 6 0 -0.705587 10.541006 2.257558 32 1 0 4.028919 12.287451 4.991156 33 1 0 0.050757 12.814642 3.926042 34 1 0 1.005183 7.864194 5.326178 35 1 0 -2.084650 8.969941 4.122702 36 1 0 -2.727078 7.230742 8.979681 37 1 0 -1.118464 6.693138 10.485080 38 1 0 0.472201 5.595954 11.992050 39 1 0 3.102192 4.855663 8.684526 40 1 0 1.487691 5.941774 7.167866 41 1 0 1.940031 8.476316 2.378072 42 1 0 0.523895 10.870662 -0.869993 43 1 0 -1.342563 11.711129 0.596728 44 1 0 -0.908175 10.830490 5.204898 45 1 0 0.196284 9.918734 6.241035 46 1 0 -0.403627 6.452333 3.719982 47 1 0 -2.170078 6.510798 3.625975 48 1 0 -1.192579 7.383741 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842752 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380450 3.412002 5.618821 3.010003 0.000000 6 N 6.194137 4.680237 5.743145 3.117282 1.348515 7 N 7.487577 4.514548 5.759475 4.810688 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520609 9 N 9.329093 12.572127 13.229078 9.013391 10.429981 10 C 7.358577 5.143792 5.794799 4.235356 2.076258 11 C 6.300198 3.299493 5.625366 4.132671 1.343207 12 C 3.965934 2.906499 5.891333 2.415213 1.441611 13 C 3.993318 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753543 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238648 9.477069 4.996606 5.948146 18 C 2.538659 6.272749 8.765814 4.104598 5.463182 19 C 8.172584 11.461551 12.321226 7.984616 9.424873 20 C 3.975885 7.546079 9.495909 4.779375 6.238431 21 C 4.689342 8.627294 10.862463 6.113702 7.256325 22 C 6.060637 9.843568 11.676121 6.991431 8.191951 23 C 6.749771 10.109497 11.267710 6.776659 8.243655 24 C 6.283675 9.210385 9.958325 5.604144 7.365445 25 C 4.971441 7.900726 9.000711 4.471131 6.314670 26 C 5.202100 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376240 31 C 5.526338 1.356436 4.054412 3.668097 3.342683 32 H 8.275946 6.190908 6.186515 4.912999 3.114369 33 H 6.216881 2.662088 5.861938 4.670023 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127748 10.550511 6.053839 6.848231 37 H 4.411790 8.640061 11.384272 6.627775 7.495404 38 H 6.754910 10.700271 12.727185 8.017045 9.046886 39 H 7.106425 9.650909 9.805289 5.772694 7.688359 40 H 4.913499 7.290514 7.981949 3.597336 5.786096 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263174 2.557091 4.498704 5.743642 5.029679 44 H 3.697299 2.322254 6.405754 3.345379 2.051825 45 H 3.621522 3.890921 6.706739 2.572183 2.056183 46 H 4.225621 4.805106 5.412152 2.562963 5.210229 47 H 3.540007 4.577394 6.403265 3.901180 5.932553 48 H 4.648212 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798352 12.007626 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852402 0.000000 11 C 2.201777 1.317803 5.759597 11.722071 2.082169 12 C 2.438614 3.586647 3.289185 9.914126 3.466210 13 C 3.203349 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888339 3.133741 10.287092 6.728804 16 C 4.966560 6.461944 1.301183 8.865993 6.184525 17 C 6.451659 8.094540 2.300774 7.744592 7.705964 18 C 5.729322 7.612616 1.376286 6.844229 7.034462 19 C 8.872495 11.090200 6.465630 1.159209 9.981152 20 C 6.207567 8.282582 2.455603 5.378171 7.503031 21 C 7.206894 9.241013 3.728764 4.819448 8.460177 22 C 7.951055 10.066769 4.867130 3.501042 9.159484 23 C 7.819176 10.030268 5.070980 2.586522 8.998853 24 C 6.908312 9.155505 4.228859 3.502371 8.104491 25 C 6.045078 8.245809 2.849542 4.821491 7.312973 26 C 3.636332 4.166633 4.412749 11.318213 4.269686 27 C 4.016409 4.537237 5.171993 11.535199 4.479396 28 C 4.982673 4.959587 6.514443 12.860447 5.139805 29 C 5.572325 5.073728 7.181166 13.918531 5.593806 30 C 5.301349 4.735018 6.659632 13.747454 5.421049 31 C 4.384416 4.269169 5.337223 12.509208 4.779870 32 H 2.094159 2.144465 6.873709 10.875415 1.077325 33 H 3.224622 2.146377 6.090484 12.474178 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338289 8.952399 3.340273 7.704739 8.571358 37 H 7.595525 9.492424 4.074236 5.620216 8.828979 38 H 8.815963 10.882588 5.825164 3.481569 9.991918 39 H 7.093748 9.352285 4.862516 3.484591 8.224061 40 H 5.512578 7.697341 2.492323 5.633413 6.774021 41 H 3.963616 4.904609 4.925248 10.761259 4.543014 42 H 6.484298 5.760043 8.249715 14.926872 6.360827 43 H 6.056524 5.208413 7.413728 14.635995 6.081449 44 H 3.281913 3.901859 3.765099 10.638831 4.106363 45 H 2.611303 4.194431 2.693099 8.934757 3.809269 46 H 5.622742 7.068571 2.925821 9.532199 6.708465 47 H 6.654619 7.842655 3.442575 10.482852 7.720390 48 H 5.887553 6.796171 4.133660 11.228720 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056044 4.643750 4.773395 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326850 19 C 10.731132 8.839315 8.886179 8.882824 9.191941 20 C 7.543387 5.242827 5.252543 4.913264 5.438676 21 C 8.524905 6.305160 6.508575 6.130834 6.726969 22 C 9.479862 7.377958 7.568576 7.321299 7.830571 23 C 9.563696 7.550763 7.589127 7.509244 7.869092 24 C 8.702493 6.692977 6.547919 6.559342 6.807014 25 C 7.656915 5.492814 5.293722 5.201152 5.506803 26 C 3.283848 2.527462 1.516873 2.516005 3.004834 27 C 4.009351 3.634206 2.525313 3.555684 3.569901 28 C 4.590942 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637696 7.567139 33 H 1.077275 2.825299 3.694076 4.707776 5.892529 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922105 5.584498 5.823325 4.937121 5.689498 37 H 8.696082 6.479489 6.811930 6.305565 7.012098 38 H 10.303427 8.248519 8.534338 8.253698 8.807561 39 H 9.009695 7.140850 6.878934 7.027151 7.141842 40 H 7.118778 4.990461 4.561769 4.567497 4.733072 41 H 4.512766 3.891164 2.721137 3.781800 3.657692 42 H 5.431869 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192201 5.724856 10.265299 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779371 6.559883 11.431730 7.715896 32 H 7.053435 8.487896 7.718808 10.087106 8.021645 33 H 5.477093 7.190427 7.022122 11.446153 8.014732 34 H 2.480547 4.225112 3.214554 7.094111 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720407 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970450 9.581588 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046100 4.663362 4.600722 9.539938 5.745623 45 H 2.628579 3.926652 3.452490 7.857418 4.313118 46 H 2.745294 4.784962 4.142600 8.473581 5.016045 47 H 2.699471 4.527525 4.395828 9.379240 5.559910 48 H 3.427649 5.714222 5.375811 10.151173 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055596 9.005371 7.893690 6.682496 27 C 8.709642 9.623439 9.377886 8.150414 7.057277 28 C 10.086562 11.005059 10.741861 9.496086 8.423459 29 C 10.820810 11.836199 11.701159 10.515106 9.365095 30 C 10.277851 11.387051 11.412436 10.324434 9.092508 31 C 8.921397 10.049843 10.130363 9.091868 7.832090 32 H 8.938096 9.501655 9.225496 8.337935 7.698462 33 H 8.978841 10.029898 10.219506 9.387448 8.259648 34 H 5.154788 6.032431 5.850374 4.711607 3.528603 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235942 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291202 9.093168 8.715186 7.431275 6.435702 42 H 11.895522 12.902294 12.741570 11.536104 10.405667 43 H 10.987076 12.146547 12.256957 11.219068 9.957270 44 H 6.704991 7.876262 8.210058 7.452347 6.204465 45 H 5.303679 6.351527 6.569736 5.802733 4.636779 46 H 6.366114 7.340959 7.213164 6.059869 4.840187 47 H 6.751260 7.895273 8.042107 7.079201 5.778759 48 H 7.782361 8.869582 8.853199 7.735893 6.466303 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736263 6.288626 6.283298 33 H 3.376230 4.281189 4.708276 4.423115 3.540912 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258835 9.530386 9.937288 9.110480 37 H 8.322769 9.153666 10.512752 11.131987 10.466609 38 H 10.034777 10.649470 12.031931 12.830864 12.333499 39 H 8.112811 8.187438 9.485103 10.598490 10.547787 40 H 5.856732 6.111273 7.459374 8.456316 8.280007 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760877 9.333924 8.027177 5.261095 5.198825 37 H 9.092231 9.379504 9.047700 5.700485 6.826214 38 H 10.981851 10.316922 10.832708 7.061362 8.935766 39 H 9.387664 8.350526 9.762161 4.972647 8.039954 40 H 7.076335 7.173807 7.733726 2.705610 5.586094 41 H 3.358089 5.071135 4.978619 3.152771 4.414233 42 H 3.376666 6.974636 5.196621 6.903841 5.945103 43 H 2.129151 6.963904 3.774045 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390066 3.254259 46 H 4.352828 7.437200 6.381841 2.560851 3.053911 47 H 4.501097 8.582599 6.690336 3.847682 2.510263 48 H 3.199827 7.603752 5.766096 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846338 10.142957 7.364178 5.437889 42 H 10.992449 12.210108 13.901704 11.580876 9.477870 43 H 9.605449 11.090986 13.059177 11.496336 9.191064 44 H 5.524091 6.711350 8.681661 7.993086 5.787310 45 H 4.824058 5.490442 7.199773 6.328479 4.282868 46 H 5.802481 6.807020 8.362270 6.283854 3.965559 47 H 5.430538 6.941647 8.820985 7.491679 5.123286 48 H 6.718707 8.074664 9.859145 7.989120 5.622506 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650570 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904308 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190364099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791937034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2922 936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 -0.000000001 0.000003799 0.000001180 2 9 0.000002264 0.000003246 0.000001471 3 9 -0.000001341 -0.000001140 -0.000000697 4 8 -0.000000693 -0.000000853 -0.000000400 5 7 0.000003184 -0.000000742 0.000000316 6 7 0.000003179 -0.000002683 -0.000000154 7 7 0.000005241 -0.000002056 0.000000432 8 7 -0.000001113 0.000000794 0.000000028 9 7 -0.000003132 -0.000005851 -0.000002516 10 6 0.000004500 -0.000003075 -0.000000207 11 6 0.000004592 -0.000000615 0.000000893 12 6 0.000002195 0.000000402 0.000000571 13 6 0.000000303 0.000000803 0.000000215 14 6 -0.000000693 0.000002328 0.000000613 15 6 -0.000002650 0.000002557 0.000000271 16 6 -0.000000719 0.000002208 0.000000469 17 6 -0.000000329 0.000002503 0.000000711 18 6 -0.000001007 0.000000898 0.000000258 19 6 -0.000002516 -0.000004882 -0.000001871 20 6 -0.000001429 -0.000000491 -0.000000502 21 6 -0.000000967 -0.000000540 -0.000000420 22 6 -0.000001573 -0.000001837 -0.000000845 23 6 -0.000002431 -0.000003220 -0.000001542 24 6 -0.000002679 -0.000003275 -0.000001791 25 6 -0.000002363 -0.000001870 -0.000001069 26 6 0.000000178 0.000000988 0.000000342 27 6 -0.000000660 -0.000000221 -0.000000081 28 6 -0.000000579 0.000000047 -0.000000149 29 6 0.000000366 0.000001324 0.000000495 30 6 0.000001338 0.000002353 0.000001167 31 6 0.000001452 0.000002056 0.000000910 32 1 0.000004652 -0.000004637 -0.000000531 33 1 0.000004938 0.000000746 0.000001272 34 1 -0.000000877 -0.000000831 -0.000000445 35 1 0.000000039 0.000003436 0.000001122 36 1 -0.000000221 0.000003018 0.000000906 37 1 -0.000000304 0.000000534 0.000000118 38 1 -0.000001078 -0.000001908 -0.000000821 39 1 -0.000003343 -0.000004403 -0.000002081 40 1 -0.000002598 -0.000001922 -0.000001138 41 1 -0.000001285 -0.000001292 -0.000000675 42 1 0.000000433 0.000001407 0.000000540 43 1 0.000002119 0.000003428 0.000001510 44 1 0.000002927 0.000001639 0.000001122 45 1 0.000002113 -0.000000008 0.000000405 46 1 -0.000003386 0.000001405 -0.000000245 47 1 -0.000003342 0.000003687 0.000000496 48 1 -0.000002705 0.000002747 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000052 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= -3.96D-11 DEPred=-2.71D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.51905028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.946504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901585 8.100636 6.703092 2 9 0 -1.707119 11.026002 3.033227 3 9 0 2.316876 9.183278 -0.078991 4 8 0 1.179261 8.317504 4.484292 5 7 0 1.080603 11.284191 4.983506 6 7 0 2.362004 11.070245 5.345074 7 7 0 2.167779 13.017895 4.215793 8 7 0 -0.478477 7.325602 6.511441 9 7 0 3.572297 4.012005 12.032629 10 6 0 2.969845 12.136963 4.863542 11 6 0 0.986166 12.441969 4.309090 12 6 0 0.046469 10.312744 5.238653 13 6 0 0.063910 9.133617 4.236204 14 6 0 -1.255970 8.316076 4.393499 15 6 0 -1.256795 7.085945 3.485343 16 6 0 -1.425141 7.892682 5.822004 17 6 0 -2.169931 7.374412 8.070337 18 6 0 -0.876129 7.028270 7.795041 19 6 0 2.818165 4.523596 11.316162 20 6 0 0.069861 6.386681 8.713200 21 6 0 -0.204490 6.282005 10.080691 22 6 0 0.690265 5.670385 10.936741 23 6 0 1.888764 5.153230 10.434685 24 6 0 2.176302 5.256006 9.071163 25 6 0 1.271797 5.867339 8.223137 26 6 0 0.189269 9.631600 2.808898 27 6 0 1.219454 9.178800 1.991236 28 6 0 1.313073 9.636227 0.689981 29 6 0 0.414729 10.538091 0.151309 30 6 0 -0.614913 11.000297 0.959085 31 6 0 -0.705579 10.541025 2.257576 32 1 0 4.028968 12.287379 4.991068 33 1 0 0.050771 12.814657 3.926127 34 1 0 1.005183 7.864165 5.326157 35 1 0 -2.084650 8.969959 4.122713 36 1 0 -2.727110 7.230672 8.979651 37 1 0 -1.118544 6.693019 10.485054 38 1 0 0.472131 5.595876 11.992041 39 1 0 3.102268 4.855825 8.684579 40 1 0 1.487760 5.941897 7.167901 41 1 0 1.940006 8.476289 2.378038 42 1 0 0.523878 10.870699 -0.869983 43 1 0 -1.342552 11.711178 0.596766 44 1 0 -0.908139 10.830473 5.204924 45 1 0 0.196328 9.918698 6.241034 46 1 0 -0.403670 6.452329 3.719950 47 1 0 -2.170122 6.510821 3.625962 48 1 0 -1.192622 7.383764 2.440332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842771 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650097 4.215773 4.781975 0.000000 5 N 5.380504 3.411986 5.618815 3.010013 0.000000 6 N 6.194204 4.680210 5.743096 3.117276 1.348515 7 N 7.487626 4.514525 5.759487 4.810711 2.185649 8 N 2.551246 5.224988 7.395860 2.800231 4.520591 9 N 9.329094 12.572097 13.229114 9.013397 10.429926 10 C 7.358639 5.143762 5.794761 4.235362 2.076258 11 C 6.300240 3.299481 5.625399 4.132698 1.343206 12 C 3.965983 2.906496 5.891331 2.415214 1.441612 13 C 3.993338 2.857415 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436923 3.823270 15 C 3.753510 3.991397 5.465748 2.906717 5.033209 16 C 1.731891 4.204104 7.105637 2.958523 4.299322 17 C 1.712331 6.238653 9.477077 4.996622 5.948183 18 C 2.538659 6.272741 8.765827 4.104608 5.463186 19 C 8.172586 11.461522 12.321259 7.984622 9.424824 20 C 3.975885 7.546062 9.495928 4.779383 6.238415 21 C 4.689340 8.627291 10.862495 6.113731 7.256351 22 C 6.060634 9.843558 11.676157 6.991456 8.191959 23 C 6.749772 10.109471 11.267739 6.776666 8.243613 24 C 6.283678 9.210347 9.958341 5.604128 7.365359 25 C 4.971444 7.900691 9.000721 4.471111 6.314590 26 C 5.202112 2.364523 3.614915 2.348164 2.873056 27 C 6.351928 3.614240 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604800 29 C 7.737246 3.611889 2.346640 4.928514 4.934590 30 C 6.828654 2.344278 3.602020 4.779490 4.376224 31 C 5.526351 1.356436 4.054412 3.668096 3.342668 32 H 8.276014 6.190873 6.186453 4.912999 3.114369 33 H 6.216907 2.662092 5.862006 4.670056 2.126248 34 H 4.149060 4.755137 5.716312 0.971883 3.437976 35 H 2.842791 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127754 10.550519 6.053857 6.848275 37 H 4.411786 8.640075 11.384311 6.627820 7.495475 38 H 6.754906 10.700269 12.727228 8.017080 9.046918 39 H 7.106429 9.650859 9.805297 5.772659 7.688235 40 H 4.913506 7.290467 7.981944 3.597282 5.785972 41 H 6.502939 4.497981 2.584348 2.245051 3.925729 42 H 8.761193 4.498501 2.586098 5.967964 5.894425 43 H 7.263182 2.557091 4.498704 5.743642 5.029660 44 H 3.697343 2.322255 6.405757 3.345379 2.051824 45 H 3.621590 3.890921 6.706734 2.572182 2.056184 46 H 4.225592 4.805107 5.412154 2.562961 5.210234 47 H 3.539955 4.577397 6.403268 3.901179 5.932554 48 H 4.648181 3.725873 4.679937 3.267334 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683926 0.000000 9 N 9.798313 12.007566 7.607378 0.000000 10 C 1.318799 1.356072 6.144566 10.852359 0.000000 11 C 2.201777 1.317803 5.759577 11.722005 2.082169 12 C 2.438614 3.586648 3.289160 9.914074 3.466210 13 C 3.203335 4.417499 2.956316 9.966139 4.225885 14 C 4.645501 5.818999 2.463983 10.009669 5.716436 15 C 5.694642 6.888345 3.133765 10.287144 6.728797 16 C 4.966573 6.461950 1.301182 8.865996 6.184536 17 C 6.451719 8.094575 2.300774 7.744593 7.706019 18 C 5.729346 7.612621 1.376286 6.844231 7.034483 19 C 8.872462 11.090147 6.465634 1.159209 9.981116 20 C 6.207573 8.282568 2.455604 5.378173 7.503034 21 C 7.206955 9.241045 3.728768 4.819448 8.460235 22 C 7.951097 10.066782 4.867133 3.501042 9.159523 23 C 7.819153 10.030225 5.070983 2.586523 8.998827 24 C 6.908227 9.155415 4.228860 3.502373 8.104404 25 C 6.045000 8.245729 2.849542 4.821492 7.312895 26 C 3.636298 4.166635 4.412746 11.318212 4.269662 27 C 4.016368 4.537249 5.171998 11.535216 4.479369 28 C 4.982625 4.959592 6.514448 12.860467 5.139766 29 C 5.572276 5.073720 7.181168 13.918541 5.593760 30 C 5.301304 4.735000 6.659628 13.747448 5.421004 31 C 4.384379 4.269155 5.337217 12.509195 4.779834 32 H 2.094159 2.144465 6.873705 10.875382 1.077325 33 H 3.224622 2.146377 6.090458 12.474101 3.139906 34 H 3.481418 5.398655 1.973877 8.148986 4.725539 35 H 5.067356 5.871763 3.315075 10.915544 6.010546 36 H 7.338362 8.952443 3.340273 7.704739 8.571426 37 H 7.595638 9.492503 4.074242 5.620214 8.829091 38 H 8.816037 10.882629 5.825168 3.481569 9.991991 39 H 7.093610 9.352150 4.862516 3.484594 8.223918 40 H 5.512437 7.697215 2.492321 5.633414 6.773883 41 H 3.963582 4.904631 4.925257 10.761288 4.542998 42 H 6.484247 5.760033 8.249718 14.926886 6.360778 43 H 6.056481 5.208386 7.413722 14.635981 6.081401 44 H 3.281916 3.901854 3.765065 10.638767 4.106363 45 H 2.611314 4.194430 2.693070 8.934693 3.809276 46 H 5.622733 7.068583 2.925854 9.532267 6.708463 47 H 6.654611 7.842658 3.442604 10.482914 7.720384 48 H 5.887532 6.796175 4.133681 11.228774 6.766904 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435267 1.547756 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864846 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891822 2.504388 1.499503 2.477731 17 C 7.056065 4.643776 4.773409 3.903997 4.683931 18 C 6.702845 4.263106 4.240458 3.656940 4.326862 19 C 10.731072 8.839267 8.886170 8.882834 9.191989 20 C 7.543361 5.242803 5.252541 4.913268 5.438702 21 C 8.524916 6.305169 6.508591 6.130840 6.726981 22 C 9.479856 7.377952 7.568587 7.321307 7.830594 23 C 9.563645 7.550720 7.589120 7.509252 7.869135 24 C 8.702403 6.692901 6.547893 6.559349 6.807072 25 C 7.656834 5.492740 5.293694 5.201158 5.506857 26 C 3.283869 2.527461 1.516873 2.516005 3.004835 27 C 4.009382 3.634205 2.525312 3.555684 3.569903 28 C 4.590970 4.769946 3.793247 4.696683 4.574080 29 C 4.608517 5.105631 4.333818 5.071959 5.082035 30 C 3.983015 4.384617 3.832075 4.405814 4.702780 31 C 3.268684 3.082938 2.547131 3.132969 3.707941 32 H 3.122121 4.452054 5.122277 6.637689 7.567127 33 H 1.077275 2.825299 3.694100 4.707786 5.892551 34 H 4.689464 2.631032 1.919766 2.487345 3.018405 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922131 5.584529 5.823340 4.937119 5.689481 37 H 8.696134 6.479536 6.811963 6.305572 7.012094 38 H 10.303443 8.248531 8.534358 8.253705 8.807576 39 H 9.009571 7.140748 6.878893 7.027158 7.141914 40 H 7.118661 4.990353 4.561718 4.567503 4.733145 41 H 4.512802 3.891165 2.721139 3.781801 3.657693 42 H 5.431887 6.152615 5.413148 6.115407 6.038544 43 H 4.442784 5.043026 4.676266 5.094055 5.453807 44 H 2.643450 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157135 2.844460 4.210688 46 H 6.176934 4.172756 2.770281 2.157229 1.088271 47 H 6.753319 4.687074 3.498907 2.164192 1.088442 48 H 5.815910 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716356 6.598760 5.685023 0.000000 20 C 3.586375 2.530920 1.466134 4.218965 0.000000 21 C 4.713881 3.016261 2.496438 3.708751 1.398663 22 C 5.964401 4.393257 3.764004 2.446843 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791652 24 C 5.520823 4.937514 3.753231 2.447127 2.417365 25 C 4.140160 3.760333 2.478833 3.709946 1.398043 26 C 3.835227 6.192210 5.724860 10.265297 6.738289 27 C 4.829365 7.190217 6.534554 10.544242 7.369009 28 C 6.072515 8.468577 7.878828 11.887810 8.745122 29 C 6.522277 8.910687 8.509512 12.907540 9.521508 30 C 5.827669 8.132345 7.910469 12.688685 9.048793 31 C 4.498515 6.779377 6.559882 11.431719 7.715890 32 H 7.053448 8.487962 7.718839 10.087080 8.021660 33 H 5.477090 7.190429 7.022102 11.446082 8.014693 34 H 2.480555 4.225131 3.214567 7.094114 3.811803 35 H 2.117326 4.258730 4.326276 9.775144 5.691029 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720398 2.721641 4.571084 2.155369 38 H 6.851591 5.052073 4.635123 2.666546 3.396762 39 H 6.157456 5.875088 4.619355 2.667643 3.397033 40 H 3.755262 4.030533 2.676095 4.581443 2.143879 41 H 4.850332 7.106897 6.274655 9.812492 6.928072 42 H 7.579575 9.970454 9.581593 13.930240 10.590087 43 H 6.472314 8.680228 8.600136 13.560175 9.809265 44 H 3.046095 4.663375 4.600704 9.539878 5.745587 45 H 2.628591 3.926694 3.452488 7.857358 4.313089 46 H 2.745297 4.784954 4.142619 8.473645 5.016083 47 H 2.699470 4.527501 4.395838 9.379298 5.559939 48 H 3.427649 5.714209 5.375821 10.151223 6.475872 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015847 9.055609 9.005370 7.893674 6.682478 27 C 8.709668 9.623465 9.377900 8.150414 7.057273 28 C 10.086587 11.005085 10.741878 9.496090 8.423459 29 C 10.820828 11.836217 11.701167 10.515101 9.365089 30 C 10.277860 11.387058 11.412431 10.324416 9.092490 31 C 8.921404 10.049847 10.130353 9.091844 7.832066 32 H 8.938174 9.501715 9.225482 8.337851 7.698388 33 H 8.978828 10.029870 10.219443 9.387358 8.259566 34 H 5.154816 6.032454 5.850379 4.711590 3.528582 35 H 6.801293 8.063394 8.378330 7.512410 6.140477 36 H 2.911334 4.235936 5.266800 5.286882 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291237 9.093204 8.715211 7.431284 6.435706 42 H 11.895541 12.902313 12.741581 11.536103 10.405663 43 H 10.987080 12.146548 12.256946 11.219046 9.957249 44 H 6.704982 7.876239 8.210003 7.452266 6.204388 45 H 5.303692 6.351520 6.569682 5.802639 4.636687 46 H 6.366137 7.340995 7.213222 6.059944 4.840258 47 H 6.751266 7.895293 8.042159 7.079278 5.778831 48 H 7.782375 8.869606 8.853243 7.735950 6.466355 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153476 5.153216 5.736205 6.288561 6.283240 33 H 3.376275 4.281248 4.708340 4.423174 3.540957 34 H 3.182159 3.591083 4.972840 5.854705 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235185 8.258844 9.530394 9.937293 9.110484 37 H 8.322800 9.153703 10.512787 11.132016 10.466631 38 H 10.034798 10.649504 12.031965 12.830888 12.333513 39 H 8.112781 8.187426 9.485097 10.598477 10.547760 40 H 5.856696 6.111251 7.459359 8.456297 8.279978 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862817 3.371417 2.159306 1.079855 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444130 4.433399 5.669312 6.125039 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324567 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664251 3.040058 3.796818 4.215801 3.950589 31 32 33 34 35 31 C 0.000000 32 H 5.739134 0.000000 33 H 2.919851 4.151888 0.000000 34 H 4.416840 5.368462 5.232434 0.000000 35 H 2.801575 7.009682 4.402314 3.495443 0.000000 36 H 7.760883 9.334006 8.027180 5.261115 5.198819 37 H 9.092253 9.379639 9.047722 5.700527 6.826214 38 H 10.981862 10.317021 10.832696 7.061393 8.935764 39 H 9.387628 8.350377 9.762045 4.972612 8.039952 40 H 7.076298 7.173666 7.733620 2.705553 5.586093 41 H 3.358089 5.071104 4.978677 3.152776 4.414233 42 H 3.376666 6.974565 5.196679 6.903844 5.945102 43 H 2.129151 6.963844 3.774077 6.532879 4.527394 44 H 2.968445 5.152022 2.547904 3.531923 2.452931 45 H 4.131424 4.675702 3.710332 2.390052 3.254266 46 H 4.352829 7.437193 6.381869 2.560869 3.053911 47 H 4.501100 8.582590 6.690352 3.847695 2.510264 48 H 3.199829 7.603730 5.766127 3.659115 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267772 0.000000 38 H 4.688517 2.450506 0.000000 39 H 6.301477 4.942899 4.290058 0.000000 40 H 4.765344 4.284916 4.942019 2.467084 0.000000 41 H 8.180148 8.846383 10.143001 7.364175 5.437873 42 H 10.992452 12.210136 13.901729 11.580866 9.477855 43 H 9.605451 11.091002 13.059183 11.496304 9.191033 44 H 5.524110 6.711376 8.681653 7.992983 5.787209 45 H 4.824106 5.490500 7.199786 6.328355 4.282735 46 H 5.802469 6.807026 8.362297 6.283946 3.965654 47 H 5.430507 6.941625 8.820992 7.491777 5.123388 48 H 6.718689 8.074662 9.859163 7.989192 5.622574 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652461 6.241537 4.711632 0.000000 45 H 4.477018 7.181933 6.118734 1.767684 0.000000 46 H 3.374902 6.438154 6.187994 4.650568 4.327999 47 H 4.723720 6.817601 6.074916 4.769183 4.904315 48 H 3.318260 5.105220 4.706137 4.427607 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191300252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792873243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000022 -0.000024 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3049 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2996 2893. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000012 0.000004109 0.000001401 2 9 0.000002099 0.000003285 0.000001574 3 9 -0.000001746 -0.000000969 -0.000000405 4 8 -0.000000459 -0.000000830 -0.000000353 5 7 0.000003179 -0.000001135 0.000001135 6 7 0.000003429 -0.000002552 -0.000000601 7 7 0.000005163 -0.000002024 0.000000688 8 7 -0.000000893 0.000000776 -0.000000115 9 7 -0.000003064 -0.000005932 -0.000002538 10 6 0.000004243 -0.000003147 0.000000052 11 6 0.000004747 -0.000000770 -0.000000113 12 6 0.000002368 0.000000808 0.000000708 13 6 0.000000119 0.000000381 0.000000608 14 6 -0.000000557 0.000002455 0.000000553 15 6 -0.000002769 0.000002498 0.000000195 16 6 -0.000000946 0.000002016 0.000000762 17 6 -0.000000639 0.000002479 0.000000752 18 6 -0.000000953 0.000001135 -0.000000087 19 6 -0.000003125 -0.000004445 -0.000002281 20 6 -0.000001467 -0.000000540 -0.000000346 21 6 -0.000001025 -0.000000467 -0.000000117 22 6 -0.000001447 -0.000001877 -0.000000926 23 6 -0.000001935 -0.000003487 -0.000001474 24 6 -0.000002853 -0.000003281 -0.000001547 25 6 -0.000001938 -0.000002156 -0.000001149 26 6 0.000000736 0.000000617 0.000000352 27 6 -0.000000438 -0.000000340 -0.000000276 28 6 -0.000000195 -0.000000138 -0.000000451 29 6 0.000000545 0.000001177 0.000000580 30 6 0.000001241 0.000002542 0.000000919 31 6 0.000000931 0.000002426 0.000000797 32 1 0.000004645 -0.000004666 -0.000000491 33 1 0.000004839 0.000000964 0.000001208 34 1 -0.000000989 -0.000000767 -0.000000537 35 1 0.000000004 0.000003437 0.000001043 36 1 -0.000000229 0.000002910 0.000000926 37 1 -0.000000252 0.000000568 0.000000101 38 1 -0.000001121 -0.000001860 -0.000000776 39 1 -0.000003416 -0.000004400 -0.000002107 40 1 -0.000002640 -0.000001935 -0.000001161 41 1 -0.000001426 -0.000001164 -0.000000605 42 1 0.000000453 0.000001412 0.000000498 43 1 0.000002082 0.000003428 0.000001542 44 1 0.000002785 0.000001658 0.000001151 45 1 0.000002099 -0.000000129 0.000000409 46 1 -0.000003303 0.000001419 -0.000000227 47 1 -0.000003256 0.000003796 0.000000525 48 1 -0.000002638 0.000002711 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005932 RMS 0.000002050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000112 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= 5.55D-11 DEPred=-2.95D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.90690533D-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: 0.33822 0.66178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 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-0.00000 -0.00000 0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.259823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100677 6.703110 2 9 0 -1.707134 11.025986 3.033205 3 9 0 2.316898 9.183277 -0.078973 4 8 0 1.179266 8.317530 4.484310 5 7 0 1.080581 11.284212 4.983508 6 7 0 2.361975 11.070284 5.345112 7 7 0 2.167761 13.017909 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572289 4.011947 12.032598 10 6 0 2.969818 12.136999 4.863575 11 6 0 0.986151 12.441973 4.309063 12 6 0 0.046448 10.312762 5.238650 13 6 0 0.063908 9.133629 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256771 7.085938 3.485354 16 6 0 -1.425138 7.892690 5.822009 17 6 0 -2.169917 7.374448 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818158 4.523551 11.316138 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204463 6.282038 10.080697 22 6 0 0.690290 5.670403 10.936741 23 6 0 1.888761 5.153200 10.434669 24 6 0 2.176275 5.255942 9.071140 25 6 0 1.271773 5.867290 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991247 28 6 0 1.313087 9.636222 0.689989 29 6 0 0.414737 10.538073 0.151305 30 6 0 -0.614915 11.000275 0.959070 31 6 0 -0.705584 10.541013 2.257565 32 1 0 4.028936 12.287427 4.991126 33 1 0 0.050763 12.814647 3.926068 34 1 0 1.005183 7.864185 5.326171 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727090 7.230718 8.979671 37 1 0 -1.118495 6.693091 10.485070 38 1 0 0.472174 5.595921 11.992046 39 1 0 3.102221 4.855724 8.684545 40 1 0 1.487717 5.941821 7.167879 41 1 0 1.940022 8.476306 2.378061 42 1 0 0.523889 10.870673 -0.869990 43 1 0 -1.342559 11.711146 0.596741 44 1 0 -0.908162 10.830485 5.204907 45 1 0 0.196300 9.918723 6.241035 46 1 0 -0.403641 6.452332 3.719972 47 1 0 -2.170093 6.510806 3.625972 48 1 0 -1.192593 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380469 3.411996 5.618819 3.010006 0.000000 6 N 6.194160 4.680227 5.743129 3.117280 1.348515 7 N 7.487594 4.514540 5.759479 4.810695 2.185650 8 N 2.551247 5.224997 7.395853 2.800232 4.520603 9 N 9.329093 12.572117 13.229089 9.013392 10.429962 10 C 7.358598 5.143782 5.794788 4.235358 2.076258 11 C 6.300213 3.299488 5.625376 4.132679 1.343207 12 C 3.965951 2.906498 5.891333 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753533 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238650 9.477071 4.996612 5.948160 18 C 2.538659 6.272747 8.765818 4.104602 5.463184 19 C 8.172585 11.461541 12.321237 7.984618 9.424857 20 C 3.975885 7.546073 9.495915 4.779378 6.238426 21 C 4.689341 8.627295 10.862474 6.113712 7.256337 22 C 6.060636 9.843566 11.676133 6.991440 8.191957 23 C 6.749772 10.109488 11.267719 6.776661 8.243641 24 C 6.283676 9.210371 9.958328 5.604137 7.365414 25 C 4.971442 7.900713 9.000712 4.471123 6.314641 26 C 5.202104 2.364523 3.614915 2.348164 2.873060 27 C 6.351923 3.614240 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737243 3.611890 2.346640 4.928514 4.934598 30 C 6.828649 2.344278 3.602020 4.779490 4.376234 31 C 5.526342 1.356436 4.054412 3.668096 3.342678 32 H 8.275969 6.190896 6.186496 4.912999 3.114369 33 H 6.216891 2.662089 5.861960 4.670033 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127751 10.550514 6.053845 6.848247 37 H 4.411789 8.640068 11.384286 6.627792 7.495433 38 H 6.754908 10.700272 12.727200 8.017058 9.046901 39 H 7.106427 9.650890 9.805289 5.772680 7.688314 40 H 4.913502 7.290496 7.981944 3.597315 5.786050 41 H 6.502934 4.497981 2.584349 2.245050 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263177 2.557091 4.498704 5.743642 5.029672 44 H 3.697314 2.322255 6.405756 3.345379 2.051825 45 H 3.621546 3.890921 6.706737 2.572182 2.056183 46 H 4.225612 4.805107 5.412151 2.562962 5.210230 47 H 3.539990 4.577396 6.403265 3.901180 5.932553 48 H 4.648202 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798339 12.007606 7.607376 0.000000 10 C 1.318799 1.356072 6.144572 10.852388 0.000000 11 C 2.201777 1.317803 5.759591 11.722049 2.082169 12 C 2.438614 3.586648 3.289177 9.914108 3.466210 13 C 3.203344 4.417494 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133749 10.287109 6.728801 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451681 8.094553 2.300774 7.744593 7.705984 18 C 5.729331 7.612619 1.376286 6.844230 7.034470 19 C 8.872484 11.090183 6.465632 1.159209 9.981140 20 C 6.207570 8.282578 2.455603 5.378172 7.503033 21 C 7.206918 9.241028 3.728766 4.819448 8.460200 22 C 7.951073 10.066777 4.867131 3.501042 9.159500 23 C 7.819169 10.030254 5.070981 2.586523 8.998845 24 C 6.908281 9.155472 4.228859 3.502372 8.104459 25 C 6.045050 8.245780 2.849542 4.821491 7.312944 26 C 3.636320 4.166633 4.412748 11.318212 4.269678 27 C 4.016396 4.537241 5.171995 11.535204 4.479388 28 C 4.982658 4.959588 6.514444 12.860453 5.139792 29 C 5.572309 5.073725 7.181166 13.918533 5.593791 30 C 5.301334 4.735011 6.659631 13.747451 5.421034 31 C 4.384404 4.269164 5.337221 12.509203 4.779858 32 H 2.094159 2.144465 6.873708 10.875404 1.077325 33 H 3.224622 2.146377 6.090475 12.474153 3.139906 34 H 3.481425 5.398650 1.973875 8.148983 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338315 8.952416 3.340273 7.704740 8.571382 37 H 7.595568 9.492457 4.074239 5.620215 8.829023 38 H 8.815992 10.882607 5.825165 3.481570 9.991947 39 H 7.093697 9.352235 4.862516 3.484592 8.224008 40 H 5.512525 7.697294 2.492322 5.633413 6.773969 41 H 3.963605 4.904616 4.925251 10.761268 4.543010 42 H 6.484281 5.760039 8.249716 14.926876 6.360811 43 H 6.056509 5.208403 7.413726 14.635990 6.081433 44 H 3.281914 3.901858 3.765087 10.638809 4.106363 45 H 2.611306 4.194431 2.693090 8.934735 3.809271 46 H 5.622739 7.068574 2.925832 9.532221 6.708464 47 H 6.654617 7.842655 3.442584 10.482872 7.720388 48 H 5.887546 6.796172 4.133666 11.228737 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056053 4.643760 4.773400 3.903998 4.683939 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731112 8.839299 8.886175 8.882827 9.191956 20 C 7.543380 5.242820 5.252543 4.913265 5.438684 21 C 8.524912 6.305165 6.508582 6.130836 6.726972 22 C 9.479863 7.377958 7.568581 7.321302 7.830578 23 C 9.563680 7.550749 7.589124 7.509247 7.869106 24 C 8.702461 6.692949 6.547909 6.559344 6.807033 25 C 7.656886 5.492787 5.293711 5.201153 5.506821 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009360 3.634206 2.525313 3.555683 3.569901 28 C 4.590950 4.769948 3.793247 4.696683 4.574078 29 C 4.608504 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892536 34 H 4.689459 2.631038 1.919767 2.487342 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922116 5.584510 5.823330 4.937120 5.689492 37 H 8.696105 6.479509 6.811943 6.305568 7.012095 38 H 10.303438 8.248526 8.534346 8.253701 8.807565 39 H 9.009649 7.140813 6.878918 7.027153 7.141866 40 H 7.118734 4.990421 4.561749 4.567498 4.733097 41 H 4.512777 3.891165 2.721138 3.781800 3.657692 42 H 5.431874 6.152617 5.413148 6.115406 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182342 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176921 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709946 1.398044 26 C 3.835226 6.192204 5.724857 10.265298 6.738288 27 C 4.829364 7.190211 6.534548 10.544231 7.369001 28 C 6.072513 8.468572 7.878822 11.887797 8.745115 29 C 6.522276 8.910683 8.509509 12.907533 9.521504 30 C 5.827669 8.132342 7.910470 12.688688 9.048795 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487919 7.718820 10.087097 8.021651 33 H 5.477092 7.190430 7.022117 11.446130 8.014721 34 H 2.480550 4.225119 3.214559 7.094112 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812473 6.928059 42 H 7.579574 9.970452 9.581589 13.930232 10.590082 43 H 6.472314 8.680227 8.600138 13.560183 9.809270 44 H 3.046099 4.663367 4.600717 9.539918 5.745612 45 H 2.628584 3.926668 3.452490 7.857398 4.313109 46 H 2.745295 4.784959 4.142606 8.473602 5.016057 47 H 2.699470 4.527516 4.395830 9.379259 5.559919 48 H 3.427649 5.714217 5.375814 10.151189 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005371 7.893684 6.682488 27 C 8.709651 9.623449 9.377890 8.150413 7.057274 28 C 10.086571 11.005068 10.741866 9.496086 8.423458 29 C 10.820817 11.836206 11.701161 10.515103 9.365092 30 C 10.277855 11.387054 11.412434 10.324427 9.092500 31 C 8.921401 10.049845 10.130360 9.091859 7.832081 32 H 8.938126 9.501678 9.225491 8.337904 7.698435 33 H 8.978840 10.029892 10.219485 9.387416 8.259619 34 H 5.154798 6.032439 5.850376 4.711600 3.528594 35 H 6.801295 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291214 9.093180 8.715193 7.431277 6.435701 42 H 11.895529 12.902301 12.741573 11.536102 10.405664 43 H 10.987079 12.146548 12.256954 11.219059 9.957262 44 H 6.704990 7.876256 8.210040 7.452318 6.204437 45 H 5.303687 6.351527 6.569718 5.802700 4.636746 46 H 6.366120 7.340970 7.213183 6.059894 4.840210 47 H 6.751260 7.895277 8.042123 7.079227 5.778783 48 H 7.782365 8.869589 8.853213 7.735912 6.466320 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153499 5.153245 5.736245 6.288605 6.283279 33 H 3.376244 4.281208 4.708296 4.423133 3.540925 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110482 37 H 8.322781 9.153680 10.512766 11.131999 10.466619 38 H 10.034785 10.649482 12.031943 12.830873 12.333505 39 H 8.112798 8.187432 9.485099 10.598483 10.547776 40 H 5.856717 6.111263 7.459367 8.456307 8.279995 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664250 3.040055 3.796815 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739164 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495441 0.000000 36 H 7.760880 9.333953 8.027181 5.261102 5.198823 37 H 9.092241 9.379555 9.047713 5.700501 6.826215 38 H 10.981856 10.316960 10.832709 7.061374 8.935766 39 H 9.387650 8.350470 9.762118 4.972633 8.039953 40 H 7.076321 7.173754 7.733686 2.705588 5.586093 41 H 3.358089 5.071126 4.978637 3.152772 4.414233 42 H 3.376666 6.974613 5.196639 6.903842 5.945102 43 H 2.129151 6.963884 3.774054 6.532879 4.527394 44 H 2.968444 5.152021 2.547914 3.531930 2.452933 45 H 4.131425 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437197 6.381849 2.560856 3.053911 47 H 4.501098 8.582596 6.690341 3.847686 2.510264 48 H 3.199828 7.603745 5.766106 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846354 10.142973 7.364175 5.437881 42 H 10.992450 12.210119 13.901714 11.580870 9.477862 43 H 9.605451 11.090994 13.059181 11.496324 9.191051 44 H 5.524098 6.711363 8.681661 7.993048 5.787273 45 H 4.824075 5.490466 7.199781 6.328434 4.282819 46 H 5.802476 6.807021 8.362278 6.283885 3.965591 47 H 5.430526 6.941637 8.820985 7.491712 5.123321 48 H 6.718701 8.074662 9.859150 7.989144 5.622529 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190747439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792320382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3196 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2376 624. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003834 0.000001234 2 9 0.000002307 0.000003217 0.000001445 3 9 -0.000001364 -0.000001132 -0.000000688 4 8 -0.000000615 -0.000000839 -0.000000407 5 7 0.000003190 -0.000000670 0.000000376 6 7 0.000003225 -0.000002739 -0.000000186 7 7 0.000005114 -0.000002145 0.000000538 8 7 -0.000001000 0.000000766 0.000000067 9 7 -0.000002974 -0.000005956 -0.000002373 10 6 0.000004449 -0.000003012 -0.000000252 11 6 0.000004712 -0.000000600 0.000000750 12 6 0.000002296 0.000000502 0.000000589 13 6 0.000000213 0.000000614 0.000000207 14 6 -0.000000674 0.000002378 0.000000568 15 6 -0.000002679 0.000002574 0.000000276 16 6 -0.000000774 0.000002189 0.000000529 17 6 -0.000000422 0.000002525 0.000000703 18 6 -0.000000952 0.000000927 0.000000145 19 6 -0.000003245 -0.000004389 -0.000002541 20 6 -0.000001449 -0.000000512 -0.000000386 21 6 -0.000000974 -0.000000528 -0.000000382 22 6 -0.000001260 -0.000001981 -0.000000976 23 6 -0.000002069 -0.000003439 -0.000001328 24 6 -0.000002729 -0.000003325 -0.000001359 25 6 -0.000002263 -0.000001932 -0.000001063 26 6 0.000000261 0.000000974 0.000000282 27 6 -0.000000632 -0.000000262 -0.000000055 28 6 -0.000000471 -0.000000030 -0.000000163 29 6 0.000000296 0.000001374 0.000000509 30 6 0.000001293 0.000002376 0.000001209 31 6 0.000001283 0.000002193 0.000000872 32 1 0.000004651 -0.000004658 -0.000000520 33 1 0.000004944 0.000000770 0.000001285 34 1 -0.000000923 -0.000000838 -0.000000420 35 1 0.000000043 0.000003438 0.000001108 36 1 -0.000000215 0.000002993 0.000000902 37 1 -0.000000295 0.000000529 0.000000103 38 1 -0.000001117 -0.000001891 -0.000000857 39 1 -0.000003418 -0.000004353 -0.000002103 40 1 -0.000002608 -0.000001908 -0.000001168 41 1 -0.000001302 -0.000001280 -0.000000666 42 1 0.000000453 0.000001410 0.000000503 43 1 0.000002150 0.000003404 0.000001522 44 1 0.000002848 0.000001654 0.000001119 45 1 0.000002107 -0.000000062 0.000000469 46 1 -0.000003352 0.000001389 -0.000000236 47 1 -0.000003332 0.000003706 0.000000503 48 1 -0.000002689 0.000002747 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005956 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000065 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= -2.32D-11 DEPred=-6.26D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.88682500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64820 0.35180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 -0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 -0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 0.00000 -0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 0.00000 0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 0.00000 2.09567 A59 2.09377 0.00000 -0.00000 0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 -0.00000 -0.00000 -0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 -0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10370 0.00000 -0.00000 0.00000 -0.00000 2.10370 A72 2.06906 0.00000 -0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 -0.00000 0.00000 -0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 0.00000 2.13968 A75 2.06307 -0.00000 -0.00000 0.00000 -0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 -0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 -0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 -0.00000 0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D2 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 -0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 -0.00000 0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 -0.00001 0.00000 -0.00000 1.22897 D6 -0.86699 -0.00000 -0.00001 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0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.407569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100665 6.703105 2 9 0 -1.707128 11.025992 3.033212 3 9 0 2.316890 9.183274 -0.078980 4 8 0 1.179264 8.317522 4.484305 5 7 0 1.080589 11.284206 4.983506 6 7 0 2.361986 11.070272 5.345097 7 7 0 2.167767 13.017905 4.215785 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572291 4.011966 12.032607 10 6 0 2.969828 12.136988 4.863561 11 6 0 0.986156 12.441972 4.309070 12 6 0 0.046456 10.312757 5.238652 13 6 0 0.063909 9.133625 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256779 7.085941 3.485352 16 6 0 -1.425140 7.892689 5.822009 17 6 0 -2.169922 7.374436 8.070348 18 6 0 -0.876125 7.028278 7.795045 19 6 0 2.818160 4.523566 11.316145 20 6 0 0.069863 6.386680 8.713199 21 6 0 -0.204475 6.282022 10.080694 22 6 0 0.690279 5.670392 10.936740 23 6 0 1.888762 5.153210 10.434674 24 6 0 2.176286 5.255967 9.071149 25 6 0 1.271783 5.867310 8.223127 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219460 9.178802 1.991244 28 6 0 1.313082 9.636222 0.689986 29 6 0 0.414734 10.538078 0.151306 30 6 0 -0.614914 11.000282 0.959075 31 6 0 -0.705582 10.541017 2.257569 32 1 0 4.028947 12.287412 4.991103 33 1 0 0.050765 12.814651 3.926087 34 1 0 1.005182 7.864178 5.326167 35 1 0 -2.084649 8.969953 4.122709 36 1 0 -2.727097 7.230702 8.979665 37 1 0 -1.118515 6.693058 10.485064 38 1 0 0.472156 5.595897 11.992042 39 1 0 3.102240 4.855765 8.684558 40 1 0 1.487735 5.941854 7.167888 41 1 0 1.940016 8.476299 2.378053 42 1 0 0.523885 10.870680 -0.869988 43 1 0 -1.342555 11.711157 0.596749 44 1 0 -0.908154 10.830481 5.204914 45 1 0 0.196311 9.918715 6.241035 46 1 0 -0.403651 6.452332 3.719967 47 1 0 -2.170102 6.510812 3.625970 48 1 0 -1.192603 7.383754 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650091 4.215774 4.781975 0.000000 5 N 5.380481 3.411992 5.618818 3.010009 0.000000 6 N 6.194176 4.680220 5.743118 3.117278 1.348515 7 N 7.487605 4.514533 5.759482 4.810701 2.185649 8 N 2.551247 5.224994 7.395855 2.800231 4.520600 9 N 9.329093 12.572109 13.229096 9.013392 10.429951 10 C 7.358613 5.143773 5.794779 4.235360 2.076258 11 C 6.300222 3.299483 5.625384 4.132685 1.343207 12 C 3.965962 2.906497 5.891333 2.415213 1.441611 13 C 3.993330 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753526 3.991397 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105636 2.958522 4.299320 17 C 1.712331 6.238652 9.477073 4.996615 5.948169 18 C 2.538659 6.272745 8.765821 4.104604 5.463186 19 C 8.172584 11.461534 12.321243 7.984618 9.424846 20 C 3.975885 7.546070 9.495919 4.779380 6.238424 21 C 4.689341 8.627295 10.862482 6.113720 7.256346 22 C 6.060635 9.843565 11.676141 6.991446 8.191962 23 C 6.749772 10.109483 11.267725 6.776662 8.243633 24 C 6.283677 9.210362 9.958331 5.604132 7.365394 25 C 4.971443 7.900704 9.000713 4.471117 6.314623 26 C 5.202107 2.364523 3.614915 2.348165 2.873058 27 C 6.351925 3.614240 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828651 2.344278 3.602020 4.779490 4.376230 31 C 5.526346 1.356436 4.054412 3.668096 3.342674 32 H 8.275985 6.190887 6.186481 4.912999 3.114369 33 H 6.216897 2.662088 5.861977 4.670041 2.126249 34 H 4.149051 4.755138 5.716310 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127753 10.550515 6.053850 6.848259 37 H 4.411787 8.640074 11.384296 6.627804 7.495454 38 H 6.754907 10.700273 12.727210 8.017067 9.046912 39 H 7.106428 9.650877 9.805289 5.772670 7.688283 40 H 4.913504 7.290484 7.981941 3.597300 5.786019 41 H 6.502935 4.497981 2.584349 2.245050 3.925728 42 H 8.761193 4.498501 2.586097 5.967964 5.894431 43 H 7.263180 2.557091 4.498704 5.743642 5.029667 44 H 3.697323 2.322256 6.405757 3.345379 2.051825 45 H 3.621562 3.890922 6.706736 2.572181 2.056184 46 H 4.225605 4.805107 5.412151 2.562961 5.210231 47 H 3.539978 4.577397 6.403265 3.901179 5.932553 48 H 4.648196 3.725874 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683933 0.000000 9 N 9.798332 12.007594 7.607376 0.000000 10 C 1.318799 1.356071 6.144571 10.852380 0.000000 11 C 2.201777 1.317803 5.759587 11.722035 2.082169 12 C 2.438614 3.586648 3.289171 9.914096 3.466210 13 C 3.203341 4.417495 2.956319 9.966142 4.225887 14 C 4.645504 5.818997 2.463981 10.009664 5.716438 15 C 5.694647 6.888341 3.133754 10.287119 6.728799 16 C 4.966568 6.461948 1.301183 8.865994 6.184532 17 C 6.451696 8.094563 2.300774 7.744592 7.705998 18 C 5.729339 7.612622 1.376286 6.844229 7.034477 19 C 8.872479 11.090172 6.465632 1.159209 9.981134 20 C 6.207574 8.282577 2.455603 5.378172 7.503036 21 C 7.206937 9.241039 3.728767 4.819448 8.460219 22 C 7.951087 10.066784 4.867132 3.501042 9.159514 23 C 7.819166 10.030246 5.070982 2.586522 8.998842 24 C 6.908262 9.155452 4.228859 3.502371 8.104440 25 C 6.045032 8.245761 2.849542 4.821491 7.312927 26 C 3.636312 4.166633 4.412747 11.318211 4.269672 27 C 4.016386 4.537244 5.171995 11.535206 4.479381 28 C 4.982646 4.959589 6.514445 12.860456 5.139783 29 C 5.572296 5.073722 7.181167 13.918534 5.593779 30 C 5.301322 4.735005 6.659630 13.747449 5.421022 31 C 4.384394 4.269159 5.337219 12.509199 4.779849 32 H 2.094159 2.144465 6.873708 10.875399 1.077325 33 H 3.224622 2.146377 6.090470 12.474136 3.139906 34 H 3.481424 5.398653 1.973875 8.148983 4.725541 35 H 5.067360 5.871765 3.315076 10.915544 6.010550 36 H 7.338334 8.952428 3.340273 7.704739 8.571400 37 H 7.595601 9.492481 4.074241 5.620214 8.829055 38 H 8.816015 10.882622 5.825166 3.481569 9.991970 39 H 7.093664 9.352202 4.862516 3.484592 8.223974 40 H 5.512490 7.697262 2.492321 5.633412 6.773935 41 H 3.963597 4.904622 4.925252 10.761273 4.543006 42 H 6.484268 5.760035 8.249716 14.926878 6.360798 43 H 6.056498 5.208395 7.413725 14.635986 6.081420 44 H 3.281915 3.901857 3.765079 10.638794 4.106363 45 H 2.611309 4.194431 2.693084 8.934720 3.809273 46 H 5.622736 7.068576 2.925838 9.532234 6.708463 47 H 6.654614 7.842656 3.442590 10.482884 7.720386 48 H 5.887541 6.796172 4.133671 11.228747 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643767 4.773404 3.903998 4.683935 18 C 6.702850 4.263110 4.240457 3.656939 4.326856 19 C 10.731100 8.839288 8.886173 8.882828 9.191965 20 C 7.543375 5.242815 5.252542 4.913266 5.438689 21 C 8.524918 6.305170 6.508586 6.130838 6.726974 22 C 9.479865 7.377959 7.568584 7.321304 7.830581 23 C 9.563669 7.550739 7.589122 7.509248 7.869114 24 C 8.702440 6.692931 6.547902 6.559345 6.807045 25 C 7.656866 5.492770 5.293704 5.201154 5.506833 26 C 3.283858 2.527462 1.516873 2.516005 3.004835 27 C 4.009367 3.634206 2.525313 3.555683 3.569901 28 C 4.590956 4.769947 3.793247 4.696682 4.574078 29 C 4.608507 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122281 6.637692 7.567132 33 H 1.077275 2.825300 3.694089 4.707780 5.892540 34 H 4.689461 2.631036 1.919766 2.487342 3.018397 35 H 4.638911 2.755007 2.157770 1.089769 2.154319 36 H 7.922123 5.584518 5.823334 4.937120 5.689487 37 H 8.696123 6.479523 6.811953 6.305570 7.012093 38 H 10.303446 8.248532 8.534352 8.253702 8.807567 39 H 9.009619 7.140787 6.878907 7.027153 7.141882 40 H 7.118704 4.990394 4.561735 4.567499 4.733114 41 H 4.512786 3.891165 2.721138 3.781800 3.657691 42 H 5.431877 6.152617 5.413148 6.115407 6.038543 43 H 4.442782 5.043028 4.676267 5.094055 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135217 45 H 3.274625 1.087427 2.157135 2.844458 4.210685 46 H 6.176924 4.172754 2.770280 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815902 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708750 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709945 1.398044 26 C 3.835226 6.192207 5.724858 10.265297 6.738288 27 C 4.829364 7.190213 6.534550 10.544233 7.369003 28 C 6.072514 8.468574 7.878824 11.887800 8.745117 29 C 6.522276 8.910685 8.509510 12.907534 9.521505 30 C 5.827669 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779376 6.559883 11.431723 7.715893 32 H 7.053443 8.487936 7.718829 10.087094 8.021657 33 H 5.477091 7.190431 7.022113 11.446114 8.014713 34 H 2.480551 4.225123 3.214561 7.094112 3.811799 35 H 2.117326 4.258732 4.326278 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581442 2.143879 41 H 4.850330 7.106892 6.274648 9.812478 6.928063 42 H 7.579575 9.970453 9.581591 13.930233 10.590084 43 H 6.472315 8.680228 8.600138 13.560180 9.809268 44 H 3.046097 4.663371 4.600713 9.539903 5.745603 45 H 2.628587 3.926679 3.452491 7.857383 4.313103 46 H 2.745295 4.784956 4.142609 8.473614 5.016064 47 H 2.699470 4.527509 4.395831 9.379270 5.559924 48 H 3.427649 5.714214 5.375816 10.151199 6.475860 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055605 9.005370 7.893679 6.682483 27 C 8.709658 9.623455 9.377893 8.150411 7.057272 28 C 10.086577 11.005074 10.741869 9.496086 8.423457 29 C 10.820822 11.836210 11.701163 10.515101 9.365089 30 C 10.277859 11.387056 11.412433 10.324422 9.092496 31 C 8.921404 10.049847 10.130357 9.091852 7.832075 32 H 8.938149 9.501697 9.225491 8.337886 7.698418 33 H 8.978841 10.029889 10.219472 9.387395 8.259599 34 H 5.154805 6.032445 5.850376 4.711596 3.528588 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291222 9.093188 8.715198 7.431277 6.435701 42 H 11.895534 12.902306 12.741575 11.536101 10.405662 43 H 10.987081 12.146550 12.256951 11.219054 9.957256 44 H 6.704990 7.876252 8.210027 7.452298 6.204418 45 H 5.303692 6.351527 6.569706 5.802677 4.636724 46 H 6.366124 7.340976 7.213194 6.059910 4.840226 47 H 6.751259 7.895280 8.042134 7.079244 5.778799 48 H 7.782367 8.869593 8.853221 7.735924 6.466331 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153491 5.153235 5.736231 6.288588 6.283264 33 H 3.376255 4.281222 4.708312 4.423147 3.540935 34 H 3.182158 3.591082 4.972838 5.854703 5.615278 35 H 2.708243 3.937500 4.875662 4.947522 4.036203 36 H 7.235182 8.258840 9.530391 9.937291 9.110484 37 H 8.322790 9.153690 10.512775 11.132007 10.466626 38 H 10.034791 10.649491 12.031952 12.830880 12.333510 39 H 8.112790 8.187427 9.485095 10.598478 10.547768 40 H 5.856707 6.111256 7.459361 8.456300 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040055 3.796815 4.215799 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739153 0.000000 33 H 2.919833 4.151888 0.000000 34 H 4.416840 5.368466 5.232429 0.000000 35 H 2.801574 7.009687 4.402313 3.495441 0.000000 36 H 7.760882 9.333974 8.027182 5.261107 5.198822 37 H 9.092248 9.379593 9.047723 5.700511 6.826216 38 H 10.981860 10.316990 10.832710 7.061381 8.935766 39 H 9.387640 8.350435 9.762090 4.972624 8.039952 40 H 7.076310 7.173720 7.733659 2.705572 5.586092 41 H 3.358089 5.071119 4.978651 3.152773 4.414232 42 H 3.376666 6.974595 5.196652 6.903842 5.945102 43 H 2.129151 6.963868 3.774060 6.532879 4.527394 44 H 2.968445 5.152022 2.547911 3.531927 2.452932 45 H 4.131425 4.675698 3.710338 2.390058 3.254264 46 H 4.352828 7.437195 6.381855 2.560859 3.053911 47 H 4.501099 8.582593 6.690344 3.847687 2.510264 48 H 3.199829 7.603739 5.766112 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267779 0.000000 38 H 4.688520 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180142 8.846365 10.142983 7.364172 5.437874 42 H 10.992451 12.210127 13.901720 11.580866 9.477857 43 H 9.605452 11.091000 13.059184 11.496314 9.191042 44 H 5.524103 6.711372 8.681661 7.993023 5.787247 45 H 4.824088 5.490484 7.199787 6.328403 4.282786 46 H 5.802472 6.807020 8.362282 6.283905 3.965613 47 H 5.430518 6.941630 8.820984 7.491734 5.123345 48 H 6.718696 8.074661 9.859153 7.989159 5.622544 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652460 6.241537 4.711632 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438153 6.187994 4.650568 4.327996 47 H 4.723717 6.817599 6.074916 4.769184 4.904312 48 H 3.318257 5.105218 4.706137 4.427609 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191371108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792944044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000001 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2728 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2475 545. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000001 0.000003868 0.000001233 2 9 0.000002141 0.000003280 0.000001541 3 9 -0.000001553 -0.000001039 -0.000000538 4 8 -0.000000650 -0.000000843 -0.000000372 5 7 0.000003403 -0.000001037 0.000000644 6 7 0.000003258 -0.000002462 -0.000000264 7 7 0.000005346 -0.000001932 0.000000383 8 7 -0.000001116 0.000000791 -0.000000063 9 7 -0.000003135 -0.000005867 -0.000002543 10 6 0.000004315 -0.000003362 -0.000000019 11 6 0.000004530 -0.000000530 0.000000597 12 6 0.000002245 0.000000485 0.000000607 13 6 0.000000264 0.000000606 0.000000383 14 6 -0.000000685 0.000002334 0.000000598 15 6 -0.000002684 0.000002532 0.000000268 16 6 -0.000000684 0.000002141 0.000000604 17 6 -0.000000478 0.000002564 0.000000748 18 6 -0.000000978 0.000000979 0.000000024 19 6 -0.000002673 -0.000004764 -0.000001970 20 6 -0.000001409 -0.000000518 -0.000000473 21 6 -0.000001024 -0.000000500 -0.000000238 22 6 -0.000001440 -0.000001879 -0.000000862 23 6 -0.000002279 -0.000003308 -0.000001534 24 6 -0.000002762 -0.000003297 -0.000001661 25 6 -0.000002162 -0.000001991 -0.000001136 26 6 0.000000485 0.000000744 0.000000394 27 6 -0.000000514 -0.000000236 -0.000000300 28 6 -0.000000461 -0.000000018 -0.000000191 29 6 0.000000516 0.000001197 0.000000525 30 6 0.000001359 0.000002438 0.000000893 31 6 0.000001183 0.000002242 0.000000952 32 1 0.000004646 -0.000004613 -0.000000523 33 1 0.000004837 0.000000823 0.000001202 34 1 -0.000000901 -0.000000799 -0.000000494 35 1 0.000000019 0.000003456 0.000001095 36 1 -0.000000218 0.000002988 0.000000934 37 1 -0.000000302 0.000000583 0.000000111 38 1 -0.000001092 -0.000001870 -0.000000816 39 1 -0.000003404 -0.000004411 -0.000002097 40 1 -0.000002646 -0.000001932 -0.000001143 41 1 -0.000001356 -0.000001229 -0.000000646 42 1 0.000000418 0.000001409 0.000000554 43 1 0.000002076 0.000003442 0.000001523 44 1 0.000002828 0.000001680 0.000001117 45 1 0.000002106 -0.000000024 0.000000385 46 1 -0.000003364 0.000001407 -0.000000241 47 1 -0.000003318 0.000003721 0.000000498 48 1 -0.000002684 0.000002748 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000002042 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 0.000000045 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.77D-11 DEPred=-1.41D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.40322312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54555 0.45445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 0.00000 -0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.362893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100671 6.703108 2 9 0 -1.707131 11.025990 3.033209 3 9 0 2.316894 9.183274 -0.078976 4 8 0 1.179265 8.317526 4.484308 5 7 0 1.080585 11.284209 4.983507 6 7 0 2.361981 11.070278 5.345104 7 7 0 2.167765 13.017907 4.215785 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572291 4.011958 12.032602 10 6 0 2.969824 12.136993 4.863567 11 6 0 0.986154 12.441973 4.309066 12 6 0 0.046452 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256776 7.085940 3.485353 16 6 0 -1.425139 7.892690 5.822009 17 6 0 -2.169920 7.374441 8.070350 18 6 0 -0.876124 7.028280 7.795046 19 6 0 2.818159 4.523559 11.316141 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204470 6.282029 10.080695 22 6 0 0.690284 5.670397 10.936740 23 6 0 1.888762 5.153206 10.434671 24 6 0 2.176281 5.255956 9.071144 25 6 0 1.271779 5.867301 8.223124 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991246 28 6 0 1.313084 9.636222 0.689987 29 6 0 0.414736 10.538075 0.151306 30 6 0 -0.614914 11.000279 0.959073 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028942 12.287418 4.991113 33 1 0 0.050765 12.814649 3.926078 34 1 0 1.005182 7.864181 5.326169 35 1 0 -2.084650 8.969951 4.122707 36 1 0 -2.727094 7.230708 8.979668 37 1 0 -1.118506 6.693072 10.485067 38 1 0 0.472164 5.595907 11.992043 39 1 0 3.102232 4.855748 8.684552 40 1 0 1.487727 5.941840 7.167883 41 1 0 1.940018 8.476302 2.378057 42 1 0 0.523887 10.870677 -0.869989 43 1 0 -1.342557 11.711152 0.596745 44 1 0 -0.908158 10.830483 5.204911 45 1 0 0.196306 9.918719 6.241035 46 1 0 -0.403647 6.452332 3.719970 47 1 0 -2.170098 6.510810 3.625971 48 1 0 -1.192598 7.383752 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380476 3.411994 5.618818 3.010007 0.000000 6 N 6.194169 4.680224 5.743123 3.117279 1.348515 7 N 7.487600 4.514536 5.759481 4.810698 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520602 9 N 9.329093 12.572112 13.229091 9.013391 10.429955 10 C 7.358607 5.143777 5.794783 4.235359 2.076258 11 C 6.300218 3.299486 5.625380 4.132682 1.343207 12 C 3.965958 2.906498 5.891333 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753529 3.991397 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996614 5.948165 18 C 2.538659 6.272746 8.765819 4.104603 5.463185 19 C 8.172584 11.461537 12.321239 7.984617 9.424851 20 C 3.975885 7.546072 9.495917 4.779378 6.238426 21 C 4.689341 8.627296 10.862478 6.113716 7.256342 22 C 6.060636 9.843566 11.676137 6.991443 8.191960 23 C 6.749772 10.109485 11.267721 6.776661 8.243637 24 C 6.283677 9.210366 9.958329 5.604134 7.365403 25 C 4.971443 7.900708 9.000712 4.471119 6.314631 26 C 5.202106 2.364523 3.614915 2.348165 2.873059 27 C 6.351924 3.614240 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737244 3.611890 2.346640 4.928514 4.934596 30 C 6.828651 2.344278 3.602020 4.779490 4.376232 31 C 5.526345 1.356436 4.054412 3.668096 3.342676 32 H 8.275978 6.190891 6.186488 4.912999 3.114369 33 H 6.216895 2.662089 5.861969 4.670038 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550515 6.053848 6.848254 37 H 4.411788 8.640072 11.384292 6.627798 7.495446 38 H 6.754908 10.700273 12.727205 8.017063 9.046908 39 H 7.106427 9.650883 9.805288 5.772673 7.688296 40 H 4.913503 7.290489 7.981942 3.597306 5.786032 41 H 6.502935 4.497981 2.584349 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263179 2.557091 4.498704 5.743642 5.029670 44 H 3.697320 2.322256 6.405757 3.345379 2.051825 45 H 3.621555 3.890922 6.706737 2.572182 2.056183 46 H 4.225608 4.805107 5.412151 2.562961 5.210230 47 H 3.539984 4.577396 6.403265 3.901179 5.932553 48 H 4.648199 3.725874 4.679933 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683935 0.000000 9 N 9.798334 12.007599 7.607375 0.000000 10 C 1.318799 1.356071 6.144572 10.852383 0.000000 11 C 2.201777 1.317803 5.759589 11.722041 2.082169 12 C 2.438614 3.586648 3.289174 9.914101 3.466210 13 C 3.203342 4.417495 2.956320 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888341 3.133751 10.287114 6.728800 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451690 8.094559 2.300774 7.744592 7.705992 18 C 5.729336 7.612621 1.376286 6.844229 7.034474 19 C 8.872481 11.090176 6.465631 1.159209 9.981136 20 C 6.207573 8.282578 2.455603 5.378172 7.503035 21 C 7.206929 9.241035 3.728766 4.819448 8.460211 22 C 7.951081 10.066781 4.867132 3.501042 9.159508 23 C 7.819167 10.030250 5.070982 2.586522 8.998843 24 C 6.908270 9.155461 4.228859 3.502371 8.104448 25 C 6.045040 8.245770 2.849542 4.821491 7.312934 26 C 3.636316 4.166633 4.412747 11.318211 4.269675 27 C 4.016390 4.537242 5.171995 11.535204 4.479384 28 C 4.982651 4.959589 6.514445 12.860453 5.139787 29 C 5.572301 5.073723 7.181166 13.918533 5.593784 30 C 5.301327 4.735008 6.659630 13.747449 5.421028 31 C 4.384399 4.269161 5.337220 12.509200 4.779853 32 H 2.094159 2.144465 6.873708 10.875400 1.077325 33 H 3.224622 2.146377 6.090473 12.474143 3.139906 34 H 3.481425 5.398652 1.973875 8.148982 4.725541 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338326 8.952423 3.340273 7.704739 8.571393 37 H 7.595587 9.492471 4.074240 5.620215 8.829041 38 H 8.816005 10.882616 5.825166 3.481569 9.991960 39 H 7.093678 9.352216 4.862516 3.484591 8.223988 40 H 5.512506 7.697276 2.492322 5.633413 6.773950 41 H 3.963600 4.904619 4.925251 10.761269 4.543008 42 H 6.484273 5.760037 8.249716 14.926876 6.360804 43 H 6.056503 5.208398 7.413725 14.635987 6.081425 44 H 3.281914 3.901857 3.765083 10.638800 4.106363 45 H 2.611308 4.194431 2.693086 8.934727 3.809272 46 H 5.622737 7.068575 2.925835 9.532227 6.708463 47 H 6.654615 7.842655 3.442587 10.482878 7.720387 48 H 5.887543 6.796171 4.133669 11.228742 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056057 4.643764 4.773402 3.903998 4.683937 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731105 8.839292 8.886173 8.882827 9.191960 20 C 7.543378 5.242818 5.252542 4.913266 5.438687 21 C 8.524916 6.305169 6.508584 6.130837 6.726973 22 C 9.479865 7.377959 7.568582 7.321303 7.830579 23 C 9.563674 7.550744 7.589123 7.509247 7.869110 24 C 8.702449 6.692939 6.547905 6.559344 6.807039 25 C 7.656875 5.492777 5.293707 5.201154 5.506827 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009364 3.634206 2.525313 3.555683 3.569901 28 C 4.590953 4.769948 3.793247 4.696682 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122283 6.637692 7.567133 33 H 1.077275 2.825300 3.694087 4.707780 5.892539 34 H 4.689460 2.631037 1.919766 2.487342 3.018396 35 H 4.638911 2.755007 2.157771 1.089769 2.154319 36 H 7.922121 5.584515 5.823332 4.937120 5.689489 37 H 8.696116 6.479518 6.811949 6.305569 7.012094 38 H 10.303443 8.248529 8.534349 8.253701 8.807566 39 H 9.009632 7.140798 6.878911 7.027153 7.141874 40 H 7.118717 4.990406 4.561741 4.567498 4.733106 41 H 4.512782 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442783 5.043029 4.676267 5.094055 5.453806 44 H 2.643454 1.086488 2.182343 2.664883 4.135217 45 H 3.274625 1.087427 2.157134 2.844457 4.210685 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427313 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369002 28 C 6.072514 8.468573 7.878823 11.887797 8.745116 29 C 6.522276 8.910684 8.509509 12.907533 9.521504 30 C 5.827669 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053442 8.487929 7.718825 10.087095 8.021655 33 H 5.477092 7.190431 7.022115 11.446121 8.014717 34 H 2.480551 4.225121 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326279 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812474 6.928060 42 H 7.579574 9.970452 9.581590 13.930232 10.590083 43 H 6.472315 8.680228 8.600138 13.560181 9.809269 44 H 3.046098 4.663370 4.600715 9.539909 5.745607 45 H 2.628586 3.926674 3.452491 7.857389 4.313106 46 H 2.745295 4.784957 4.142607 8.473607 5.016060 47 H 2.699470 4.527512 4.395831 9.379264 5.559922 48 H 3.427649 5.714216 5.375815 10.151193 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005370 7.893680 6.682485 27 C 8.709655 9.623452 9.377891 8.150411 7.057272 28 C 10.086574 11.005071 10.741867 9.496085 8.423456 29 C 10.820819 11.836208 11.701162 10.515101 9.365090 30 C 10.277857 11.387055 11.412433 10.324423 9.092498 31 C 8.921403 10.049847 10.130358 9.091855 7.832077 32 H 8.938139 9.501689 9.225491 8.337893 7.698425 33 H 8.978841 10.029891 10.219478 9.387405 8.259608 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291218 9.093184 8.715195 7.431276 6.435700 42 H 11.895532 12.902304 12.741574 11.536101 10.405662 43 H 10.987080 12.146549 12.256952 11.219056 9.957258 44 H 6.704990 7.876254 8.210033 7.452307 6.204427 45 H 5.303690 6.351528 6.569712 5.802687 4.636734 46 H 6.366122 7.340972 7.213188 6.059902 4.840218 47 H 6.751259 7.895279 8.042129 7.079236 5.778792 48 H 7.782366 8.869591 8.853217 7.735918 6.466326 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153494 5.153239 5.736237 6.288595 6.283270 33 H 3.376250 4.281216 4.708305 4.423141 3.540931 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708243 3.937500 4.875662 4.947522 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322786 9.153686 10.512771 11.132004 10.466623 38 H 10.034789 10.649486 12.031947 12.830877 12.333508 39 H 8.112793 8.187428 9.485096 10.598479 10.547770 40 H 5.856711 6.111258 7.459363 8.456302 8.279990 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895261 4.193144 5.171529 5.232062 4.259339 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739158 0.000000 33 H 2.919830 4.151888 0.000000 34 H 4.416840 5.368465 5.232428 0.000000 35 H 2.801574 7.009688 4.402313 3.495441 0.000000 36 H 7.760881 9.333965 8.027183 5.261104 5.198823 37 H 9.092246 9.379577 9.047720 5.700506 6.826216 38 H 10.981858 10.316977 10.832710 7.061378 8.935766 39 H 9.387644 8.350449 9.762102 4.972627 8.039952 40 H 7.076314 7.173735 7.733671 2.705579 5.586092 41 H 3.358089 5.071122 4.978645 3.152773 4.414232 42 H 3.376666 6.974603 5.196646 6.903842 5.945102 43 H 2.129151 6.963875 3.774057 6.532879 4.527394 44 H 2.968445 5.152022 2.547913 3.531929 2.452933 45 H 4.131425 4.675697 3.710340 2.390060 3.254264 46 H 4.352828 7.437196 6.381853 2.560857 3.053911 47 H 4.501099 8.582594 6.690343 3.847686 2.510264 48 H 3.199828 7.603741 5.766109 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450506 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467084 0.000000 41 H 8.180141 8.846360 10.142978 7.364172 5.437876 42 H 10.992451 12.210124 13.901717 11.580867 9.477859 43 H 9.605452 11.090998 13.059183 11.496318 9.191046 44 H 5.524102 6.711369 8.681662 7.993034 5.787258 45 H 4.824083 5.490477 7.199785 6.328417 4.282801 46 H 5.802473 6.807020 8.362279 6.283895 3.965602 47 H 5.430522 6.941633 8.820984 7.491724 5.123334 48 H 6.718698 8.074662 9.859151 7.989152 5.622536 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187994 4.650569 4.327996 47 H 4.723717 6.817598 6.074915 4.769185 4.904312 48 H 3.318257 5.105217 4.706137 4.427609 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191238599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792811534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2964 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 0.000003825 0.000001204 2 9 0.000002083 0.000003323 0.000001584 3 9 -0.000001584 -0.000001028 -0.000000516 4 8 -0.000000688 -0.000000838 -0.000000377 5 7 0.000003636 -0.000001103 0.000000661 6 7 0.000003249 -0.000002360 -0.000000313 7 7 0.000005440 -0.000001813 0.000000357 8 7 -0.000001142 0.000000845 -0.000000151 9 7 -0.000003142 -0.000005854 -0.000002538 10 6 0.000004264 -0.000003602 0.000000038 11 6 0.000004372 -0.000000469 0.000000645 12 6 0.000002173 0.000000446 0.000000594 13 6 0.000000304 0.000000608 0.000000409 14 6 -0.000000707 0.000002292 0.000000654 15 6 -0.000002651 0.000002538 0.000000284 16 6 -0.000000625 0.000002139 0.000000631 17 6 -0.000000539 0.000002580 0.000000742 18 6 -0.000001007 0.000000987 0.000000017 19 6 -0.000002815 -0.000004673 -0.000002122 20 6 -0.000001371 -0.000000524 -0.000000514 21 6 -0.000001018 -0.000000555 -0.000000121 22 6 -0.000001243 -0.000001987 -0.000000913 23 6 -0.000002282 -0.000003297 -0.000001545 24 6 -0.000002777 -0.000003300 -0.000001449 25 6 -0.000002060 -0.000002026 -0.000001107 26 6 0.000000556 0.000000677 0.000000439 27 6 -0.000000476 -0.000000226 -0.000000406 28 6 -0.000000512 -0.000000010 -0.000000127 29 6 0.000000591 0.000001141 0.000000524 30 6 0.000001401 0.000002466 0.000000763 31 6 0.000001173 0.000002245 0.000000990 32 1 0.000004644 -0.000004595 -0.000000549 33 1 0.000004786 0.000000832 0.000001189 34 1 -0.000000896 -0.000000785 -0.000000502 35 1 0.000000012 0.000003475 0.000001088 36 1 -0.000000230 0.000002991 0.000000952 37 1 -0.000000348 0.000000575 0.000000105 38 1 -0.000001114 -0.000001875 -0.000000863 39 1 -0.000003437 -0.000004366 -0.000002094 40 1 -0.000002648 -0.000001904 -0.000001160 41 1 -0.000001379 -0.000001221 -0.000000656 42 1 0.000000401 0.000001416 0.000000575 43 1 0.000002060 0.000003460 0.000001532 44 1 0.000002831 0.000001682 0.000001110 45 1 0.000002109 -0.000000013 0.000000377 46 1 -0.000003382 0.000001415 -0.000000245 47 1 -0.000003330 0.000003710 0.000000496 48 1 -0.000002694 0.000002756 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000002043 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 0.000000059 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -4.55D-11 DEPred=-5.36D-12 R= 8.48D+00 Trust test= 8.48D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.23183754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 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-0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11814 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.273210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901581 8.100653 6.703102 2 9 0 -1.707126 11.025998 3.033216 3 9 0 2.316884 9.183271 -0.078982 4 8 0 1.179261 8.317516 4.484302 5 7 0 1.080596 11.284200 4.983506 6 7 0 2.361993 11.070260 5.345091 7 7 0 2.167778 13.017897 4.215786 8 7 0 -0.478478 7.325604 6.511442 9 7 0 3.572298 4.011985 12.032612 10 6 0 2.969837 12.136974 4.863556 11 6 0 0.986165 12.441969 4.309074 12 6 0 0.046460 10.312755 5.238652 13 6 0 0.063908 9.133623 4.236207 14 6 0 -1.255971 8.316078 4.393502 15 6 0 -1.256789 7.085945 3.485350 16 6 0 -1.425142 7.892688 5.822009 17 6 0 -2.169928 7.374424 8.070345 18 6 0 -0.876128 7.028275 7.795044 19 6 0 2.818165 4.523580 11.316149 20 6 0 0.069862 6.386680 8.713199 21 6 0 -0.204484 6.282006 10.080692 22 6 0 0.690272 5.670381 10.936738 23 6 0 1.888765 5.153219 10.434677 24 6 0 2.176297 5.255992 9.071154 25 6 0 1.271792 5.867331 8.223132 26 6 0 0.189268 9.631601 2.808900 27 6 0 1.219457 9.178800 1.991242 28 6 0 1.313078 9.636221 0.689985 29 6 0 0.414733 10.538079 0.151307 30 6 0 -0.614913 11.000286 0.959077 31 6 0 -0.705581 10.541020 2.257571 32 1 0 4.028958 12.287393 4.991093 33 1 0 0.050774 12.814653 3.926095 34 1 0 1.005179 7.864175 5.326166 35 1 0 -2.084651 8.969958 4.122712 36 1 0 -2.727104 7.230686 8.979660 37 1 0 -1.118534 6.693026 10.485059 38 1 0 0.472142 5.595873 11.992038 39 1 0 3.102260 4.855806 8.684566 40 1 0 1.487751 5.941887 7.167894 41 1 0 1.940010 8.476294 2.378050 42 1 0 0.523884 10.870683 -0.869986 43 1 0 -1.342553 11.711164 0.596753 44 1 0 -0.908148 10.830483 5.204915 45 1 0 0.196314 9.918712 6.241035 46 1 0 -0.403661 6.452333 3.719961 47 1 0 -2.170113 6.510818 3.625969 48 1 0 -1.192614 7.383760 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842771 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781974 0.000000 5 N 5.380494 3.411992 5.618816 3.010008 0.000000 6 N 6.194188 4.680220 5.743111 3.117276 1.348515 7 N 7.487618 4.514534 5.759481 4.810701 2.185650 8 N 2.551247 5.224993 7.395854 2.800230 4.520596 9 N 9.329094 12.572105 13.229095 9.013390 10.429937 10 C 7.358625 5.143773 5.794772 4.235357 2.076258 11 C 6.300235 3.299485 5.625386 4.132687 1.343207 12 C 3.965974 2.906497 5.891332 2.415214 1.441611 13 C 3.993334 2.857416 4.868185 1.404135 2.493409 14 C 2.844062 3.065548 5.789683 2.436924 3.823270 15 C 3.753519 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204106 7.105635 2.958522 4.299321 17 C 1.712331 6.238657 9.477074 4.996618 5.948178 18 C 2.538659 6.272747 8.765821 4.104605 5.463187 19 C 8.172585 11.461530 12.321242 7.984616 9.424834 20 C 3.975886 7.546070 9.495919 4.779379 6.238421 21 C 4.689341 8.627300 10.862486 6.113725 7.256354 22 C 6.060636 9.843567 11.676145 6.991450 8.191965 23 C 6.749772 10.109480 11.267724 6.776661 8.243623 24 C 6.283678 9.210355 9.958326 5.604125 7.365373 25 C 4.971444 7.900698 9.000709 4.471109 6.314602 26 C 5.202111 2.364524 3.614914 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661371 28 C 7.501926 4.067412 1.343168 4.019170 4.604803 29 C 7.737248 3.611890 2.346639 4.928514 4.934594 30 C 6.828656 2.344279 3.602019 4.779490 4.376230 31 C 5.526351 1.356437 4.054412 3.668096 3.342674 32 H 8.275998 6.190886 6.186472 4.912996 3.114369 33 H 6.216909 2.662092 5.861982 4.670044 2.126249 34 H 4.149054 4.755138 5.716310 0.971883 3.437975 35 H 2.842794 2.357292 6.088780 3.348067 4.014408 36 H 2.443358 7.127758 10.550516 6.053852 6.848270 37 H 4.411787 8.640084 11.384303 6.627813 7.495474 38 H 6.754907 10.700278 12.727216 8.017073 9.046922 39 H 7.106429 9.650866 9.805281 5.772658 7.688252 40 H 4.913505 7.290472 7.981932 3.597284 5.785987 41 H 6.502936 4.497981 2.584348 2.245049 3.925727 42 H 8.761195 4.498502 2.586097 5.967963 5.894430 43 H 7.263185 2.557092 4.498704 5.743642 5.029667 44 H 3.697338 2.322255 6.405756 3.345379 2.051825 45 H 3.621574 3.890921 6.706736 2.572182 2.056184 46 H 4.225599 4.805106 5.412149 2.562961 5.210231 47 H 3.539967 4.577396 6.403265 3.901179 5.932553 48 H 4.648189 3.725872 4.679934 3.267336 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683929 0.000000 9 N 9.798317 12.007577 7.607376 0.000000 10 C 1.318799 1.356072 6.144566 10.852363 0.000000 11 C 2.201777 1.317803 5.759583 11.722020 2.082169 12 C 2.438614 3.586648 3.289168 9.914087 3.466210 13 C 3.203339 4.417496 2.956317 9.966138 4.225885 14 C 4.645503 5.818998 2.463981 10.009665 5.716436 15 C 5.694645 6.888341 3.133758 10.287128 6.728797 16 C 4.966569 6.461950 1.301182 8.865995 6.184532 17 C 6.451706 8.094572 2.300774 7.744593 7.706008 18 C 5.729340 7.612623 1.376286 6.844230 7.034478 19 C 8.872465 11.090157 6.465632 1.159209 9.981119 20 C 6.207571 8.282573 2.455604 5.378172 7.503032 21 C 7.206947 9.241048 3.728768 4.819447 8.460229 22 C 7.951092 10.066788 4.867133 3.501041 9.159519 23 C 7.819155 10.030234 5.070983 2.586522 8.998830 24 C 6.908237 9.155427 4.228859 3.502371 8.104412 25 C 6.045008 8.245739 2.849542 4.821491 7.312902 26 C 3.636308 4.166633 4.412746 11.318208 4.269669 27 C 4.016381 4.537243 5.171995 11.535205 4.479376 28 C 4.982640 4.959588 6.514445 12.860454 5.139777 29 C 5.572291 5.073721 7.181166 13.918532 5.593774 30 C 5.301319 4.735005 6.659629 13.747446 5.421019 31 C 4.384392 4.269159 5.337218 12.509196 4.779846 32 H 2.094159 2.144465 6.873703 10.875381 1.077325 33 H 3.224622 2.146377 6.090467 12.474122 3.139906 34 H 3.481419 5.398650 1.973874 8.148981 4.725537 35 H 5.067359 5.871765 3.315075 10.915543 6.010549 36 H 7.338346 8.952440 3.340273 7.704740 8.571413 37 H 7.595624 9.492503 4.074243 5.620214 8.829079 38 H 8.816028 10.882634 5.825168 3.481568 9.991984 39 H 7.093625 9.352164 4.862515 3.484592 8.223932 40 H 5.512451 7.697227 2.492320 5.633412 6.773896 41 H 3.963592 4.904621 4.925251 10.761272 4.543001 42 H 6.484263 5.760034 8.249716 14.926876 6.360793 43 H 6.056495 5.208395 7.413725 14.635983 6.081417 44 H 3.281915 3.901856 3.765077 10.638785 4.106363 45 H 2.611311 4.194431 2.693079 8.934711 3.809274 46 H 5.622734 7.068576 2.925845 9.532246 6.708460 47 H 6.654613 7.842656 3.442595 10.482895 7.720384 48 H 5.887538 6.796171 4.133675 11.228757 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435261 1.547757 0.000000 14 C 4.696517 2.529292 1.560513 0.000000 15 C 5.864840 3.896771 2.549708 1.529042 0.000000 16 C 5.366501 2.891823 2.504387 1.499503 2.477731 17 C 7.056067 4.643774 4.773406 3.903998 4.683932 18 C 6.702851 4.263111 4.240457 3.656939 4.326857 19 C 10.731086 8.839280 8.886170 8.882830 9.191974 20 C 7.543372 5.242813 5.252541 4.913267 5.438694 21 C 8.524926 6.305177 6.508591 6.130840 6.726976 22 C 9.479868 7.377962 7.568586 7.321305 7.830585 23 C 9.563659 7.550733 7.589120 7.509249 7.869122 24 C 8.702418 6.692916 6.547895 6.559346 6.807056 25 C 7.656847 5.492755 5.293696 5.201155 5.506843 26 C 3.283860 2.527462 1.516873 2.516005 3.004834 27 C 4.009370 3.634205 2.525313 3.555683 3.569900 28 C 4.590959 4.769947 3.793247 4.696683 4.574077 29 C 4.608509 5.105632 4.333819 5.071958 5.082033 30 C 3.983011 4.384618 3.832076 4.405815 4.702778 31 C 3.268681 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122279 6.637690 7.567129 33 H 1.077275 2.825300 3.694093 4.707783 5.892544 34 H 4.689460 2.631035 1.919766 2.487343 3.018401 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922134 5.584527 5.823337 4.937120 5.689483 37 H 8.696142 6.479539 6.811962 6.305573 7.012092 38 H 10.303455 8.248539 8.534357 8.253704 8.807569 39 H 9.009587 7.140765 6.878895 7.027153 7.141896 40 H 7.118674 4.990369 4.561721 4.567499 4.733128 41 H 4.512788 3.891165 2.721138 3.781800 3.657691 42 H 5.431879 6.152616 5.413148 6.115407 6.038542 43 H 4.442784 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086488 2.182343 2.664883 4.135217 45 H 3.274624 1.087427 2.157135 2.844458 4.210686 46 H 6.176926 4.172755 2.770279 2.157229 1.088271 47 H 6.753315 4.687074 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586375 2.530921 1.466135 4.218964 0.000000 21 C 4.713882 3.016263 2.496439 3.708750 1.398663 22 C 5.964402 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427313 2.791651 24 C 5.520822 4.937514 3.753231 2.447126 2.417365 25 C 4.140160 3.760334 2.478833 3.709945 1.398044 26 C 3.835227 6.192209 5.724859 10.265294 6.738288 27 C 4.829364 7.190215 6.534550 10.544232 7.369003 28 C 6.072514 8.468575 7.878824 11.887798 8.745117 29 C 6.522277 8.910687 8.509510 12.907532 9.521505 30 C 5.827670 8.132347 7.910471 12.688683 9.048795 31 C 4.498516 6.779379 6.559884 11.431720 7.715892 32 H 7.053443 8.487946 7.718830 10.087078 8.021654 33 H 5.477094 7.190438 7.022114 11.446101 8.014709 34 H 2.480552 4.225125 3.214562 7.094110 3.811798 35 H 2.117326 4.258732 4.326278 9.775143 5.691030 36 H 3.479096 1.076086 2.206898 6.598304 2.933661 37 H 4.824649 2.720400 2.721641 4.571084 2.155370 38 H 6.851592 5.052074 4.635123 2.666546 3.396761 39 H 6.157455 5.875088 4.619355 2.667642 3.397032 40 H 3.755261 4.030533 2.676094 4.581442 2.143879 41 H 4.850329 7.106892 6.274648 9.812477 6.928063 42 H 7.579575 9.970455 9.581591 13.930231 10.590084 43 H 6.472316 8.680232 8.600139 13.560177 9.809269 44 H 3.046100 4.663380 4.600715 9.539896 5.745602 45 H 2.628588 3.926687 3.452492 7.857374 4.313100 46 H 2.745296 4.784954 4.142612 8.473625 5.016071 47 H 2.699470 4.527504 4.395833 9.379280 5.559929 48 H 3.427649 5.714211 5.375818 10.151207 6.475864 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015846 9.055608 9.005368 7.893672 6.682477 27 C 8.709662 9.623458 9.377892 8.150406 7.057267 28 C 10.086581 11.005077 10.741868 9.496081 8.423451 29 C 10.820826 11.836213 11.701161 10.515095 9.365084 30 C 10.277863 11.387060 11.412431 10.324416 9.092490 31 C 8.921408 10.049850 10.130355 9.091846 7.832068 32 H 8.938161 9.501704 9.225479 8.337856 7.698392 33 H 8.978847 10.029890 10.219462 9.387376 8.259582 34 H 5.154810 6.032448 5.850375 4.711589 3.528581 35 H 6.801297 8.063396 8.378331 7.512410 6.140476 36 H 2.911336 4.235938 5.266801 5.286883 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141661 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291227 9.093192 8.715198 7.431272 6.435696 42 H 11.895538 12.902309 12.741574 11.536096 10.405657 43 H 10.987086 12.146553 12.256949 11.219047 9.957251 44 H 6.704997 7.876255 8.210021 7.452285 6.204406 45 H 5.303700 6.351531 6.569699 5.802660 4.636707 46 H 6.366127 7.340982 7.213204 6.059924 4.840239 47 H 6.751259 7.895283 8.042143 7.079259 5.778814 48 H 7.782370 8.869597 8.853229 7.735935 6.466341 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153486 5.153228 5.736223 6.288581 6.283259 33 H 3.376260 4.281227 4.708317 4.423153 3.540941 34 H 3.182158 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036205 36 H 7.235185 8.258842 9.530392 9.937294 9.110488 37 H 8.322799 9.153698 10.512783 11.132015 10.466635 38 H 10.034797 10.649496 12.031957 12.830885 12.333515 39 H 8.112779 8.187418 9.485086 10.598469 10.547757 40 H 5.856695 6.111245 7.459351 8.456291 8.279977 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359961 3.613392 4.718590 5.486199 5.324564 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739149 0.000000 33 H 2.919838 4.151888 0.000000 34 H 4.416840 5.368460 5.232429 0.000000 35 H 2.801575 7.009685 4.402315 3.495441 0.000000 36 H 7.760886 9.333988 8.027192 5.261109 5.198822 37 H 9.092257 9.379620 9.047740 5.700520 6.826218 38 H 10.981865 10.317006 10.832717 7.061387 8.935767 39 H 9.387629 8.350389 9.762062 4.972613 8.039950 40 H 7.076299 7.173677 7.733633 2.705556 5.586091 41 H 3.358089 5.071112 4.978656 3.152774 4.414233 42 H 3.376667 6.974587 5.196658 6.903842 5.945103 43 H 2.129151 6.963864 3.774065 6.532880 4.527396 44 H 2.968444 5.152022 2.547910 3.531927 2.452932 45 H 4.131425 4.675700 3.710337 2.390057 3.254263 46 H 4.352827 7.437191 6.381858 2.560864 3.053911 47 H 4.501099 8.582591 6.690347 3.847691 2.510264 48 H 3.199827 7.603735 5.766115 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267775 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301477 4.942899 4.290057 0.000000 40 H 4.765344 4.284917 4.942019 2.467084 0.000000 41 H 8.180143 8.846373 10.142989 7.364163 5.437864 42 H 10.992454 12.210135 13.901726 11.580857 9.477848 43 H 9.605456 11.091009 13.059189 11.496304 9.191033 44 H 5.524114 6.711388 8.681669 7.993003 5.787227 45 H 4.824098 5.490502 7.199795 6.328379 4.282758 46 H 5.802469 6.807020 8.362285 6.283923 3.965632 47 H 5.430512 6.941623 8.820984 7.491754 5.123367 48 H 6.718693 8.074661 9.859155 7.989173 5.622557 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940914 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374898 6.438150 6.187992 4.650569 4.327998 47 H 4.723717 6.817599 6.074916 4.769185 4.904313 48 H 3.318259 5.105217 4.706135 4.427608 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191371235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792944182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000040 0.000003954 0.000001284 2 9 0.000002376 0.000003184 0.000001389 3 9 -0.000001334 -0.000001139 -0.000000709 4 8 -0.000000599 -0.000000819 -0.000000382 5 7 0.000002925 -0.000000679 0.000000486 6 7 0.000003206 -0.000002772 -0.000000221 7 7 0.000005006 -0.000002235 0.000000567 8 7 -0.000000998 0.000000681 0.000000187 9 7 -0.000003068 -0.000005920 -0.000002492 10 6 0.000004534 -0.000002796 -0.000000223 11 6 0.000004873 -0.000000741 0.000000548 12 6 0.000002307 0.000000539 0.000000596 13 6 0.000000215 0.000000687 0.000000224 14 6 -0.000000617 0.000002418 0.000000523 15 6 -0.000002717 0.000002559 0.000000247 16 6 -0.000000880 0.000002130 0.000000521 17 6 -0.000000321 0.000002459 0.000000702 18 6 -0.000000920 0.000000946 0.000000186 19 6 -0.000002669 -0.000004760 -0.000001950 20 6 -0.000001495 -0.000000485 -0.000000355 21 6 -0.000000986 -0.000000445 -0.000000547 22 6 -0.000001705 -0.000001736 -0.000000882 23 6 -0.000002226 -0.000003350 -0.000001461 24 6 -0.000002727 -0.000003286 -0.000001868 25 6 -0.000002412 -0.000001893 -0.000001109 26 6 0.000000161 0.000001069 0.000000234 27 6 -0.000000682 -0.000000257 0.000000066 28 6 -0.000000411 -0.000000035 -0.000000280 29 6 0.000000249 0.000001419 0.000000513 30 6 0.000001238 0.000002346 0.000001369 31 6 0.000001328 0.000002136 0.000000811 32 1 0.000004652 -0.000004653 -0.000000494 33 1 0.000005030 0.000000752 0.000001310 34 1 -0.000000929 -0.000000853 -0.000000433 35 1 0.000000047 0.000003420 0.000001110 36 1 -0.000000194 0.000002992 0.000000881 37 1 -0.000000218 0.000000544 0.000000109 38 1 -0.000001079 -0.000001883 -0.000000749 39 1 -0.000003323 -0.000004454 -0.000002108 40 1 -0.000002607 -0.000001958 -0.000001131 41 1 -0.000001282 -0.000001280 -0.000000640 42 1 0.000000460 0.000001409 0.000000479 43 1 0.000002148 0.000003384 0.000001523 44 1 0.000002901 0.000001630 0.000001124 45 1 0.000002114 -0.000000070 0.000000457 46 1 -0.000003340 0.000001395 -0.000000231 47 1 -0.000003313 0.000003720 0.000000507 48 1 -0.000002678 0.000002729 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000073 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.73D-11 DEPred=-4.27D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.28992388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24756 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10048 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00003 0.00003 1.22899 D6 -0.86700 0.00000 0.00000 0.00003 0.00003 -0.86697 D7 -2.94916 0.00000 0.00000 0.00003 0.00003 -2.94913 D8 0.00639 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13801 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 0.00000 0.00000 0.00001 0.00001 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00003 -0.00003 -1.35973 D15 2.78519 -0.00000 0.00000 -0.00003 -0.00003 2.78516 D16 0.73746 -0.00000 0.00000 -0.00003 -0.00003 0.73743 D17 1.69610 -0.00000 0.00000 -0.00004 -0.00004 1.69606 D18 -0.44220 -0.00000 0.00000 -0.00004 -0.00004 -0.44224 D19 -2.48993 -0.00000 0.00000 -0.00004 -0.00004 -2.48997 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00001 -0.00001 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 0.00000 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1.28759 -0.00000 0.00000 -0.00005 -0.00005 1.28754 D67 0.24643 -0.00000 0.00000 -0.00007 -0.00007 0.24636 D68 -2.90440 -0.00000 0.00000 -0.00005 -0.00005 -2.90445 D69 -0.00995 0.00000 0.00000 -0.00000 -0.00000 -0.00995 D70 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D71 3.11304 -0.00000 0.00000 -0.00001 -0.00001 3.11303 D72 -0.01970 0.00000 0.00000 -0.00000 -0.00000 -0.01970 D73 2.94169 -0.00000 0.00000 -0.00005 -0.00005 2.94164 D74 -0.19917 -0.00000 0.00000 -0.00005 -0.00005 -0.19921 D75 -0.20920 -0.00000 0.00000 -0.00005 -0.00005 -0.20925 D76 2.93313 -0.00000 0.00000 -0.00005 -0.00005 2.93308 D77 3.13640 -0.00000 0.00000 -0.00000 -0.00000 3.13640 D78 -0.01975 -0.00000 0.00000 -0.00000 -0.00000 -0.01976 D79 -0.00592 0.00000 0.00000 -0.00000 -0.00000 -0.00592 D80 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12110 D81 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D82 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D83 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D84 3.13778 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-0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11814 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.524913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901550 8.100728 6.703131 2 9 0 -1.707151 11.025967 3.033180 3 9 0 2.316925 9.183276 -0.078954 4 8 0 1.179274 8.317561 4.484332 5 7 0 1.080554 11.284237 4.983510 6 7 0 2.361941 11.070332 5.345153 7 7 0 2.167737 13.017928 4.215777 8 7 0 -0.478477 7.325595 6.511441 9 7 0 3.572277 4.011879 12.032562 10 6 0 2.969786 12.137043 4.863610 11 6 0 0.986131 12.441980 4.309032 12 6 0 0.046426 10.312783 5.238647 13 6 0 0.063906 9.133642 4.236214 14 6 0 -1.255959 8.316074 4.393504 15 6 0 -1.256742 7.085929 3.485368 16 6 0 -1.425135 7.892700 5.822015 17 6 0 -2.169899 7.374490 8.070371 18 6 0 -0.876115 7.028296 7.795052 19 6 0 2.818149 4.523497 11.316111 20 6 0 0.069869 6.386677 8.713197 21 6 0 -0.204431 6.282079 10.080705 22 6 0 0.690318 5.670427 10.936740 23 6 0 1.888757 5.153165 10.434651 24 6 0 2.176242 5.255864 9.071112 25 6 0 1.271744 5.867228 8.223101 26 6 0 0.189273 9.631604 2.808902 27 6 0 1.219478 9.178812 1.991260 28 6 0 1.313103 9.636217 0.689997 29 6 0 0.414747 10.538052 0.151300 30 6 0 -0.614917 11.000250 0.959053 31 6 0 -0.705589 10.540998 2.257551 32 1 0 4.028898 12.287486 4.991188 33 1 0 0.050750 12.814636 3.926004 34 1 0 1.005183 7.864206 5.326187 35 1 0 -2.084649 8.969935 4.122696 36 1 0 -2.727066 7.230774 8.979695 37 1 0 -1.118435 6.693180 10.485090 38 1 0 0.472226 5.595978 11.992052 39 1 0 3.102162 4.855600 8.684504 40 1 0 1.487664 5.941728 7.167852 41 1 0 1.940040 8.476325 2.378086 42 1 0 0.523902 10.870645 -0.869997 43 1 0 -1.342566 11.711109 0.596713 44 1 0 -0.908189 10.830497 5.204890 45 1 0 0.196270 9.918751 6.241036 46 1 0 -0.403606 6.452335 3.720001 47 1 0 -2.170057 6.510788 3.625982 48 1 0 -1.192556 7.383730 2.440352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842742 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380426 3.412006 5.618825 3.009999 0.000000 6 N 6.194109 4.680245 5.743165 3.117285 1.348515 7 N 7.487553 4.514554 5.759473 4.810680 2.185650 8 N 2.551247 5.225006 7.395846 2.800232 4.520619 9 N 9.329092 12.572139 13.229061 9.013387 10.430006 10 C 7.358550 5.143802 5.794817 4.235355 2.076258 11 C 6.300178 3.299493 5.625352 4.132659 1.343207 12 C 3.965912 2.906500 5.891335 2.415211 1.441610 13 C 3.993309 2.857417 4.868186 1.404135 2.493408 14 C 2.844067 3.065547 5.789682 2.436926 3.823270 15 C 3.753560 3.991396 5.465743 2.906719 5.033207 16 C 1.731890 4.204105 7.105633 2.958521 4.299313 17 C 1.712331 6.238646 9.477066 4.996600 5.948132 18 C 2.538659 6.272752 8.765809 4.104594 5.463182 19 C 8.172584 11.461562 12.321212 7.984612 9.424896 20 C 3.975885 7.546085 9.495901 4.779372 6.238441 21 C 4.689343 8.627296 10.862451 6.113690 7.256319 22 C 6.060637 9.843573 11.676106 6.991421 8.191953 23 C 6.749771 10.109507 11.267697 6.776656 8.243675 24 C 6.283674 9.210399 9.958316 5.604149 7.365481 25 C 4.971440 7.900739 9.000705 4.471138 6.314704 26 C 5.202095 2.364523 3.614915 2.348165 2.873065 27 C 6.351918 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067413 1.343168 4.019172 4.604813 29 C 7.737239 3.611890 2.346640 4.928514 4.934607 30 C 6.828642 2.344278 3.602020 4.779490 4.376245 31 C 5.526332 1.356437 4.054412 3.668097 3.342688 32 H 8.275917 6.190919 6.186543 4.913000 3.114370 33 H 6.216867 2.662082 5.861912 4.670009 2.126249 34 H 4.149034 4.755141 5.716306 0.971883 3.437982 35 H 2.842796 2.357291 6.088778 3.348068 4.014412 36 H 2.443360 7.127746 10.550508 6.053832 6.848214 37 H 4.411791 8.640057 11.384257 6.627758 7.495382 38 H 6.754911 10.700273 12.727168 8.017031 9.046879 39 H 7.106424 9.650927 9.805283 5.772705 7.688409 40 H 4.913497 7.290531 7.981948 3.597355 5.786146 41 H 6.502929 4.497980 2.584350 2.245048 3.925726 42 H 8.761189 4.498501 2.586097 5.967964 5.894444 43 H 7.263169 2.557091 4.498704 5.743643 5.029684 44 H 3.697276 2.322256 6.405755 3.345378 2.051826 45 H 3.621495 3.890922 6.706740 2.572181 2.056182 46 H 4.225635 4.805107 5.412151 2.562962 5.210227 47 H 3.540033 4.577395 6.403261 3.901180 5.932552 48 H 4.648229 3.725875 4.679928 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842650 6.683949 0.000000 9 N 9.798373 12.007656 7.607372 0.000000 10 C 1.318799 1.356071 6.144582 10.852427 0.000000 11 C 2.201776 1.317803 5.759607 11.722102 2.082169 12 C 2.438614 3.586647 3.289197 9.914147 3.466210 13 C 3.203354 4.417488 2.956326 9.966151 4.225894 14 C 4.645511 5.818996 2.463977 10.009654 5.716443 15 C 5.694658 6.888336 3.133728 10.287067 6.728807 16 C 4.966557 6.461942 1.301183 8.865991 6.184522 17 C 6.451638 8.094527 2.300774 7.744592 7.705944 18 C 5.729317 7.612617 1.376286 6.844228 7.034458 19 C 8.872514 11.090227 6.465628 1.159209 9.981174 20 C 6.207571 8.282592 2.455602 5.378171 7.503036 21 C 7.206877 9.241008 3.728763 4.819448 8.460162 22 C 7.951047 10.066772 4.867128 3.501043 9.159476 23 C 7.819192 10.030291 5.070979 2.586522 8.998871 24 C 6.908350 9.155545 4.228858 3.502370 8.104531 25 C 6.045114 8.245845 2.849542 4.821490 7.313009 26 C 3.636344 4.166631 4.412750 11.318213 4.269696 27 C 4.016425 4.537233 5.171991 11.535190 4.479409 28 C 4.982692 4.959585 6.514441 12.860436 5.139822 29 C 5.572343 5.073730 7.181165 13.918525 5.593824 30 C 5.301364 4.735022 6.659633 13.747455 5.421066 31 C 4.384430 4.269172 5.337225 12.509212 4.779883 32 H 2.094159 2.144465 6.873715 10.875437 1.077325 33 H 3.224622 2.146376 6.090495 12.474212 3.139906 34 H 3.481436 5.398648 1.973873 8.148980 4.725545 35 H 5.067369 5.871771 3.315078 10.915544 6.010560 36 H 7.338262 8.952383 3.340273 7.704739 8.571333 37 H 7.595488 9.492400 4.074235 5.620216 8.828943 38 H 8.815943 10.882581 5.825162 3.481571 9.991898 39 H 7.093806 9.352341 4.862516 3.484589 8.224121 40 H 5.512637 7.697393 2.492323 5.633412 6.774078 41 H 3.963629 4.904601 4.925243 10.761244 4.543023 42 H 6.484316 5.760045 8.249713 14.926865 6.360846 43 H 6.056538 5.208419 7.413730 14.636000 6.081465 44 H 3.281912 3.901861 3.765112 10.638855 4.106363 45 H 2.611298 4.194432 2.693113 8.934783 3.809267 46 H 5.622745 7.068565 2.925803 9.532164 6.708466 47 H 6.654622 7.842652 3.442561 10.482821 7.720392 48 H 5.887559 6.796168 4.133648 11.228691 6.766923 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435244 1.547756 0.000000 14 C 4.696510 2.529291 1.560513 0.000000 15 C 5.864826 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056036 4.643739 4.773390 3.903999 4.683948 18 C 6.702856 4.263114 4.240454 3.656936 4.326844 19 C 10.731161 8.839335 8.886181 8.882819 9.191916 20 C 7.543401 5.242838 5.252544 4.913261 5.438662 21 C 8.524906 6.305159 6.508570 6.130831 6.726961 22 C 9.479871 7.377962 7.568573 7.321296 7.830558 23 C 9.563722 7.550781 7.589130 7.509240 7.869071 24 C 8.702531 6.693007 6.547928 6.559337 6.806986 25 C 7.656949 5.492843 5.293732 5.201148 5.506777 26 C 3.283837 2.527463 1.516873 2.516004 3.004834 27 C 4.009337 3.634207 2.525313 3.555683 3.569899 28 C 4.590929 4.769950 3.793248 4.696682 4.574076 29 C 4.608488 5.105635 4.333819 5.071957 5.082031 30 C 3.983001 4.384621 3.832077 4.405813 4.702777 31 C 3.268673 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122292 6.637699 7.567145 33 H 1.077275 2.825300 3.694066 4.707770 5.892519 34 H 4.689454 2.631047 1.919768 2.487337 3.018382 35 H 4.638912 2.755007 2.157771 1.089769 2.154320 36 H 7.922095 5.584485 5.823319 4.937122 5.689505 37 H 8.696068 6.479475 6.811918 6.305562 7.012096 38 H 10.303429 8.248517 8.534331 8.253694 8.807551 39 H 9.009745 7.140890 6.878948 7.027146 7.141809 40 H 7.118824 4.990503 4.561786 4.567493 4.733038 41 H 4.512750 3.891164 2.721137 3.781799 3.657689 42 H 5.431859 6.152619 5.413148 6.115406 6.038541 43 H 4.442783 5.043032 4.676267 5.094054 5.453805 44 H 2.643461 1.086488 2.182343 2.664885 4.135219 45 H 3.274631 1.087427 2.157133 2.844453 4.210680 46 H 6.176906 4.172753 2.770279 2.157228 1.088271 47 H 6.753305 4.687072 3.498905 2.164191 1.088442 48 H 5.815887 4.236140 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427313 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724855 10.265298 6.738287 27 C 4.829362 7.190204 6.534541 10.544218 7.368993 28 C 6.072512 8.468567 7.878816 11.887782 8.745106 29 C 6.522275 8.910679 8.509505 12.907526 9.521499 30 C 5.827668 8.132339 7.910469 12.688692 9.048797 31 C 4.498514 6.779369 6.559884 11.431734 7.715898 32 H 7.053432 8.487872 7.718801 10.087124 8.021646 33 H 5.477093 7.190427 7.022132 11.446185 8.014751 34 H 2.480545 4.225105 3.214549 7.094108 3.811790 35 H 2.117328 4.258737 4.326282 9.775144 5.691034 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720410 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619354 2.667641 3.397032 40 H 3.755258 4.030523 2.676091 4.581443 2.143879 41 H 4.850326 7.106880 6.274635 9.812451 6.928045 42 H 7.579573 9.970448 9.581585 13.930222 10.590077 43 H 6.472314 8.680225 8.600140 13.560192 9.809274 44 H 3.046101 4.663354 4.600728 9.539961 5.745638 45 H 2.628576 3.926637 3.452492 7.857442 4.313131 46 H 2.745293 4.784964 4.142589 8.473548 5.016025 47 H 2.699472 4.527534 4.395821 9.379211 5.559895 48 H 3.427650 5.714227 5.375805 10.151147 6.475833 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005371 7.893696 6.682501 27 C 8.709632 9.623429 9.377879 8.150413 7.057277 28 C 10.086552 11.005048 10.741853 9.496083 8.423458 29 C 10.820803 11.836192 11.701155 10.515105 9.365096 30 C 10.277848 11.387049 11.412438 10.324439 9.092513 31 C 8.921395 10.049843 10.130367 9.091876 7.832098 32 H 8.938074 9.501641 9.225510 8.337975 7.698498 33 H 8.978851 10.029915 10.219535 9.387486 8.259682 34 H 5.154778 6.032422 5.850372 4.711613 3.528610 35 H 6.801298 8.063398 8.378332 7.512412 6.140479 36 H 2.911345 4.235943 5.266799 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399045 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291188 9.093153 8.715174 7.431269 6.435698 42 H 11.895515 12.902287 12.741565 11.536102 10.405666 43 H 10.987075 12.146548 12.256962 11.219075 9.957277 44 H 6.704995 7.876272 8.210080 7.452377 6.204494 45 H 5.303678 6.351533 6.569759 5.802770 4.636816 46 H 6.366099 7.340938 7.213134 6.059831 4.840151 47 H 6.751254 7.895260 8.042082 7.079166 5.778726 48 H 7.782353 8.869568 8.853176 7.735864 6.466277 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153524 5.153277 5.736289 6.288651 6.283320 33 H 3.376211 4.281165 4.708250 4.423089 3.540890 34 H 3.182158 3.591078 4.972835 5.854701 5.615278 35 H 2.708243 3.937499 4.875661 4.947521 4.036202 36 H 7.235171 8.258830 9.530384 9.937286 9.110478 37 H 8.322758 9.153652 10.512739 11.131977 10.466602 38 H 10.034769 10.649456 12.031918 12.830854 12.333495 39 H 8.112820 8.187440 9.485103 10.598493 10.547796 40 H 5.856744 6.111279 7.459378 8.456320 8.280016 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895259 4.193143 5.171528 5.232061 4.259337 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359964 3.613394 4.718593 5.486202 5.324566 47 H 3.996693 4.612983 5.524557 5.913839 5.448508 48 H 2.664248 3.040051 3.796811 4.215796 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739195 0.000000 33 H 2.919796 4.151888 0.000000 34 H 4.416841 5.368471 5.232419 0.000000 35 H 2.801573 7.009699 4.402311 3.495438 0.000000 36 H 7.760874 9.333894 8.027177 5.261087 5.198829 37 H 9.092224 9.379459 9.047697 5.700469 6.826217 38 H 10.981848 10.316894 10.832719 7.061350 8.935768 39 H 9.387676 8.350590 9.762208 4.972658 8.039954 40 H 7.076348 7.173867 7.733768 2.705631 5.586092 41 H 3.358089 5.071152 4.978595 3.152768 4.414231 42 H 3.376666 6.974664 5.196595 6.903840 5.945101 43 H 2.129151 6.963926 3.774027 6.532879 4.527392 44 H 2.968444 5.152020 2.547925 3.531938 2.452936 45 H 4.131427 4.675689 3.710350 2.390072 3.254259 46 H 4.352828 7.437203 6.381829 2.560839 3.053911 47 H 4.501096 8.582603 6.690328 3.847673 2.510263 48 H 3.199828 7.603760 5.766083 3.659092 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301467 4.942900 4.290058 0.000000 40 H 4.765329 4.284916 4.942021 2.467086 0.000000 41 H 8.180129 8.846321 10.142939 7.364176 5.437893 42 H 10.992447 12.210098 13.901694 11.580876 9.477873 43 H 9.605448 11.090981 13.059175 11.496347 9.191073 44 H 5.524081 6.711342 8.681665 7.993124 5.787348 45 H 4.824040 5.490424 7.199771 6.328527 4.282919 46 H 5.802483 6.807013 8.362252 6.283811 3.965514 47 H 5.430550 6.941652 8.820978 7.491635 5.123241 48 H 6.718714 8.074662 9.859134 7.989085 5.622473 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438153 6.187994 4.650570 4.327991 47 H 4.723715 6.817595 6.074912 4.769187 4.904306 48 H 3.318253 5.105215 4.706136 4.427611 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703855 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190645366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792218241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000026 0.000029 -0.000031 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2723. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2723. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2754 392. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 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 -0.000000144 0.000003503 0.000001052 2 9 0.000002202 0.000003276 0.000001483 3 9 -0.000001262 -0.000001145 -0.000000738 4 8 -0.000000833 -0.000000825 -0.000000474 5 7 0.000003982 -0.000000667 -0.000000276 6 7 0.000003150 -0.000002382 0.000000368 7 7 0.000005523 -0.000001944 0.000000119 8 7 -0.000001307 0.000000772 0.000000020 9 7 -0.000003166 -0.000005812 -0.000002479 10 6 0.000004342 -0.000003735 -0.000000248 11 6 0.000004170 -0.000000054 0.000001594 12 6 0.000002060 0.000000042 0.000000468 13 6 0.000000418 0.000000720 0.000000033 14 6 -0.000000928 0.000002138 0.000000625 15 6 -0.000002509 0.000002633 0.000000370 16 6 -0.000000180 0.000002340 0.000000504 17 6 -0.000000380 0.000002719 0.000000731 18 6 -0.000000956 0.000000815 0.000000024 19 6 -0.000002632 -0.000004825 -0.000002099 20 6 -0.000001295 -0.000000553 -0.000000484 21 6 -0.000001007 -0.000000547 -0.000000501 22 6 -0.000001107 -0.000002043 -0.000000902 23 6 -0.000002521 -0.000003166 -0.000001610 24 6 -0.000002606 -0.000003397 -0.000001309 25 6 -0.000002477 -0.000001772 -0.000000990 26 6 0.000000335 0.000000836 0.000000398 27 6 -0.000000555 -0.000000127 -0.000000388 28 6 -0.000000761 -0.000000016 0.000000424 29 6 0.000000436 0.000001278 0.000000364 30 6 0.000001446 0.000002382 0.000000787 31 6 0.000001322 0.000002147 0.000001308 32 1 0.000004617 -0.000004578 -0.000000573 33 1 0.000004759 0.000000619 0.000001166 34 1 -0.000000851 -0.000000855 -0.000000361 35 1 0.000000019 0.000003528 0.000001143 36 1 -0.000000229 0.000003116 0.000000921 37 1 -0.000000357 0.000000553 0.000000129 38 1 -0.000001072 -0.000001898 -0.000000876 39 1 -0.000003469 -0.000004358 -0.000002060 40 1 -0.000002624 -0.000001908 -0.000001153 41 1 -0.000001301 -0.000001278 -0.000000759 42 1 0.000000380 0.000001424 0.000000574 43 1 0.000002095 0.000003450 0.000001500 44 1 0.000002790 0.000001729 0.000001060 45 1 0.000002112 0.000000059 0.000000462 46 1 -0.000003439 0.000001384 -0.000000248 47 1 -0.000003424 0.000003612 0.000000477 48 1 -0.000002764 0.000002811 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000002048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000099 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= -2.09D-11 DEPred=-4.52D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.64222720D-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: 0.41457 0.58543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.879103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100682 6.703113 2 9 0 -1.707136 11.025984 3.033202 3 9 0 2.316901 9.183276 -0.078971 4 8 0 1.179267 8.317533 4.484313 5 7 0 1.080578 11.284215 4.983508 6 7 0 2.361972 11.070289 5.345115 7 7 0 2.167758 13.017911 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011941 12.032593 10 6 0 2.969815 12.137003 4.863577 11 6 0 0.986149 12.441974 4.309060 12 6 0 0.046446 10.312764 5.238650 13 6 0 0.063908 9.133630 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256769 7.085937 3.485356 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169915 7.374451 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818157 4.523546 11.316135 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204460 6.282041 10.080698 22 6 0 0.690292 5.670405 10.936740 23 6 0 1.888761 5.153197 10.434667 24 6 0 2.176272 5.255935 9.071137 25 6 0 1.271771 5.867284 8.223119 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991249 28 6 0 1.313089 9.636221 0.689990 29 6 0 0.414739 10.538070 0.151304 30 6 0 -0.614915 11.000272 0.959068 31 6 0 -0.705584 10.541011 2.257563 32 1 0 4.028933 12.287432 4.991130 33 1 0 0.050761 12.814646 3.926063 34 1 0 1.005182 7.864187 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727088 7.230722 8.979674 37 1 0 -1.118489 6.693099 10.485072 38 1 0 0.472179 5.595925 11.992046 39 1 0 3.102216 4.855713 8.684541 40 1 0 1.487712 5.941813 7.167876 41 1 0 1.940023 8.476307 2.378064 42 1 0 0.523891 10.870670 -0.869990 43 1 0 -1.342559 11.711142 0.596738 44 1 0 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6.238650 9.477071 4.996610 5.948158 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172584 11.461543 12.321233 7.984616 9.424860 20 C 3.975885 7.546075 9.495913 4.779377 6.238428 21 C 4.689342 8.627295 10.862472 6.113710 7.256336 22 C 6.060636 9.843567 11.676130 6.991438 8.191957 23 C 6.749772 10.109490 11.267716 6.776660 8.243645 24 C 6.283676 9.210374 9.958326 5.604138 7.365420 25 C 4.971442 7.900716 9.000711 4.471124 6.314648 26 C 5.202104 2.364523 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828649 2.344278 3.602020 4.779490 4.376235 31 C 5.526342 1.356436 4.054412 3.668097 3.342679 32 H 8.275965 6.190898 6.186498 4.912999 3.114369 33 H 6.216889 2.662088 5.861957 4.670032 2.126249 34 H 4.149046 4.755139 5.716309 0.971883 3.437979 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053844 6.848245 37 H 4.411789 8.640068 11.384283 6.627789 7.495429 38 H 6.754908 10.700272 12.727196 8.017055 9.046899 39 H 7.106426 9.650893 9.805287 5.772681 7.688322 40 H 4.913501 7.290499 7.981944 3.597318 5.786059 41 H 6.502933 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894435 43 H 7.263177 2.557091 4.498704 5.743642 5.029673 44 H 3.697311 2.322255 6.405756 3.345379 2.051825 45 H 3.621541 3.890922 6.706737 2.572182 2.056183 46 H 4.225613 4.805107 5.412152 2.562962 5.210230 47 H 3.539994 4.577395 6.403265 3.901180 5.932553 48 H 4.648205 3.725874 4.679932 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683937 0.000000 9 N 9.798342 12.007611 7.607375 0.000000 10 C 1.318799 1.356071 6.144573 10.852392 0.000000 11 C 2.201777 1.317803 5.759593 11.722054 2.082169 12 C 2.438614 3.586647 3.289179 9.914111 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694650 6.888340 3.133746 10.287104 6.728801 16 C 4.966564 6.461946 1.301183 8.865993 6.184528 17 C 6.451678 8.094552 2.300774 7.744592 7.705981 18 C 5.729331 7.612620 1.376286 6.844229 7.034470 19 C 8.872487 11.090187 6.465631 1.159209 9.981144 20 C 6.207571 8.282580 2.455603 5.378171 7.503034 21 C 7.206916 9.241027 3.728765 4.819448 8.460198 22 C 7.951071 10.066778 4.867131 3.501042 9.159499 23 C 7.819172 10.030258 5.070981 2.586522 8.998848 24 C 6.908288 9.155480 4.228859 3.502371 8.104466 25 C 6.045056 8.245787 2.849542 4.821491 7.312951 26 C 3.636322 4.166633 4.412748 11.318211 4.269679 27 C 4.016397 4.537240 5.171994 11.535201 4.479389 28 C 4.982659 4.959588 6.514444 12.860450 5.139794 29 C 5.572310 5.073725 7.181166 13.918531 5.593792 30 C 5.301336 4.735011 6.659631 13.747451 5.421036 31 C 4.384406 4.269164 5.337221 12.509203 4.779860 32 H 2.094159 2.144465 6.873709 10.875408 1.077325 33 H 3.224622 2.146377 6.090477 12.474158 3.139906 34 H 3.481427 5.398650 1.973874 8.148982 4.725541 35 H 5.067363 5.871767 3.315076 10.915544 6.010553 36 H 7.338311 8.952414 3.340273 7.704739 8.571379 37 H 7.595562 9.492453 4.074238 5.620215 8.829017 38 H 8.815989 10.882606 5.825165 3.481569 9.991944 39 H 7.093707 9.352245 4.862516 3.484591 8.224019 40 H 5.512536 7.697303 2.492322 5.633413 6.773980 41 H 3.963606 4.904615 4.925249 10.761264 4.543010 42 H 6.484283 5.760039 8.249715 14.926874 6.360813 43 H 6.056511 5.208404 7.413726 14.635990 6.081434 44 H 3.281914 3.901858 3.765090 10.638813 4.106363 45 H 2.611306 4.194431 2.693092 8.934739 3.809271 46 H 5.622739 7.068573 2.925828 9.532214 6.708464 47 H 6.654617 7.842655 3.442582 10.482867 7.720388 48 H 5.887546 6.796170 4.133664 11.228731 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056052 4.643758 4.773399 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326852 19 C 10.731117 8.839302 8.886175 8.882826 9.191951 20 C 7.543382 5.242822 5.252543 4.913265 5.438682 21 C 8.524912 6.305165 6.508581 6.130836 6.726971 22 C 9.479865 7.377959 7.568580 7.321301 7.830575 23 C 9.563684 7.550752 7.589124 7.509246 7.869102 24 C 8.702468 6.692955 6.547910 6.559343 6.807028 25 C 7.656892 5.492793 5.293713 5.201153 5.506816 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009358 3.634206 2.525313 3.555683 3.569901 28 C 4.590948 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637694 7.567136 33 H 1.077275 2.825300 3.694083 4.707778 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018393 35 H 4.638912 2.755007 2.157771 1.089769 2.154320 36 H 7.922115 5.584508 5.823329 4.937121 5.689493 37 H 8.696103 6.479506 6.811941 6.305567 7.012095 38 H 10.303438 8.248526 8.534344 8.253700 8.807563 39 H 9.009658 7.140819 6.878920 7.027151 7.141860 40 H 7.118742 4.990428 4.561752 4.567498 4.733091 41 H 4.512775 3.891165 2.721137 3.781800 3.657691 42 H 5.431872 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453806 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745113 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487916 7.718819 10.087101 8.021652 33 H 5.477092 7.190430 7.022119 11.446135 8.014724 34 H 2.480549 4.225117 3.214557 7.094110 3.811796 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812469 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560183 9.809270 44 H 3.046099 4.663367 4.600718 9.539921 5.745614 45 H 2.628583 3.926665 3.452491 7.857401 4.313111 46 H 2.745294 4.784958 4.142603 8.473595 5.016052 47 H 2.699471 4.527517 4.395829 9.379254 5.559917 48 H 3.427649 5.714218 5.375813 10.151183 6.475852 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055600 9.005370 7.893684 6.682489 27 C 8.709649 9.623446 9.377888 8.150412 7.057274 28 C 10.086569 11.005066 10.741864 9.496085 8.423457 29 C 10.820815 11.836204 11.701160 10.515102 9.365092 30 C 10.277855 11.387054 11.412434 10.324427 9.092501 31 C 8.921400 10.049845 10.130360 9.091860 7.832082 32 H 8.938123 9.501676 9.225494 8.337912 7.698441 33 H 8.978842 10.029895 10.219490 9.387423 8.259625 34 H 5.154796 6.032437 5.850375 4.711601 3.528595 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093177 8.715190 7.431275 6.435700 42 H 11.895528 12.902300 12.741572 11.536101 10.405664 43 H 10.987079 12.146549 12.256954 11.219061 9.957263 44 H 6.704991 7.876258 8.210043 7.452323 6.204442 45 H 5.303686 6.351528 6.569722 5.802706 4.636753 46 H 6.366117 7.340965 7.213176 6.059887 4.840203 47 H 6.751260 7.895276 8.042119 7.079221 5.778778 48 H 7.782363 8.869586 8.853208 7.735906 6.466315 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736247 6.288607 6.283281 33 H 3.376242 4.281205 4.708293 4.423130 3.540923 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235179 8.258837 9.530389 9.937290 9.110482 37 H 8.322779 9.153678 10.512763 11.131997 10.466618 38 H 10.034784 10.649479 12.031940 12.830871 12.333504 39 H 8.112800 8.187431 9.485098 10.598483 10.547777 40 H 5.856719 6.111264 7.459367 8.456307 8.279996 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359964 3.613395 4.718593 5.486202 5.324567 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040054 3.796814 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368466 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333949 8.027181 5.261100 5.198824 37 H 9.092240 9.379548 9.047713 5.700497 6.826216 38 H 10.981855 10.316956 10.832710 7.061371 8.935766 39 H 9.387651 8.350482 9.762126 4.972635 8.039953 40 H 7.076323 7.173765 7.733694 2.705591 5.586092 41 H 3.358089 5.071127 4.978634 3.152772 4.414232 42 H 3.376666 6.974616 5.196635 6.903841 5.945102 43 H 2.129151 6.963886 3.774052 6.532879 4.527394 44 H 2.968444 5.152021 2.547915 3.531931 2.452933 45 H 4.131426 4.675696 3.710342 2.390063 3.254262 46 H 4.352829 7.437198 6.381848 2.560854 3.053911 47 H 4.501098 8.582596 6.690340 3.847684 2.510263 48 H 3.199828 7.603745 5.766104 3.659103 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846351 10.142969 7.364173 5.437881 42 H 10.992450 12.210117 13.901711 11.580869 9.477863 43 H 9.605451 11.090993 13.059180 11.496325 9.191053 44 H 5.524097 6.711362 8.681662 7.993055 5.787279 45 H 4.824073 5.490463 7.199780 6.328442 4.282828 46 H 5.802475 6.807018 8.362273 6.283876 3.965583 47 H 5.430529 6.941638 8.820985 7.491705 5.123314 48 H 6.718702 8.074662 9.859148 7.989137 5.622522 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650569 4.327995 47 H 4.723717 6.817598 6.074914 4.769185 4.904310 48 H 3.318257 5.105217 4.706136 4.427609 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191052127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792625053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000020 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000043 0.000003822 0.000001187 2 9 0.000002222 0.000003255 0.000001490 3 9 -0.000001393 -0.000001108 -0.000000648 4 8 -0.000000681 -0.000000847 -0.000000407 5 7 0.000003309 -0.000000814 0.000000323 6 7 0.000003241 -0.000002579 -0.000000063 7 7 0.000005269 -0.000002039 0.000000355 8 7 -0.000001167 0.000000740 0.000000045 9 7 -0.000003106 -0.000005894 -0.000002502 10 6 0.000004421 -0.000003223 -0.000000130 11 6 0.000004545 -0.000000511 0.000000832 12 6 0.000002151 0.000000385 0.000000585 13 6 0.000000311 0.000000750 0.000000284 14 6 -0.000000709 0.000002291 0.000000592 15 6 -0.000002624 0.000002546 0.000000270 16 6 -0.000000625 0.000002206 0.000000527 17 6 -0.000000330 0.000002538 0.000000730 18 6 -0.000000974 0.000000931 0.000000130 19 6 -0.000002696 -0.000004745 -0.000002026 20 6 -0.000001416 -0.000000499 -0.000000492 21 6 -0.000000951 -0.000000520 -0.000000386 22 6 -0.000001440 -0.000001868 -0.000000864 23 6 -0.000002365 -0.000003263 -0.000001517 24 6 -0.000002716 -0.000003322 -0.000001667 25 6 -0.000002328 -0.000001917 -0.000001051 26 6 0.000000274 0.000000907 0.000000374 27 6 -0.000000571 -0.000000223 -0.000000195 28 6 -0.000000585 0.000000044 -0.000000118 29 6 0.000000411 0.000001276 0.000000504 30 6 0.000001376 0.000002360 0.000001035 31 6 0.000001336 0.000002147 0.000000952 32 1 0.000004650 -0.000004622 -0.000000524 33 1 0.000004896 0.000000739 0.000001228 34 1 -0.000000886 -0.000000827 -0.000000446 35 1 0.000000018 0.000003462 0.000001115 36 1 -0.000000229 0.000003029 0.000000917 37 1 -0.000000297 0.000000567 0.000000128 38 1 -0.000001070 -0.000001876 -0.000000839 39 1 -0.000003398 -0.000004417 -0.000002085 40 1 -0.000002616 -0.000001944 -0.000001140 41 1 -0.000001302 -0.000001268 -0.000000671 42 1 0.000000422 0.000001403 0.000000556 43 1 0.000002102 0.000003426 0.000001510 44 1 0.000002904 0.000001649 0.000001114 45 1 0.000002115 -0.000000003 0.000000394 46 1 -0.000003395 0.000001414 -0.000000243 47 1 -0.000003349 0.000003687 0.000000497 48 1 -0.000002708 0.000002755 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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= -2.46D-11 DEPred=-5.88D-11 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.96178497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72112 0.27888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 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0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.950273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100693 6.703117 2 9 0 -1.707141 11.025979 3.033195 3 9 0 2.316909 9.183277 -0.078966 4 8 0 1.179269 8.317541 4.484318 5 7 0 1.080571 11.284221 4.983509 6 7 0 2.361962 11.070301 5.345128 7 7 0 2.167753 13.017915 4.215783 8 7 0 -0.478476 7.325598 6.511441 9 7 0 3.572284 4.011922 12.032585 10 6 0 2.969807 12.137013 4.863588 11 6 0 0.986144 12.441976 4.309053 12 6 0 0.046439 10.312770 5.238649 13 6 0 0.063907 9.133633 4.236211 14 6 0 -1.255963 8.316075 4.393503 15 6 0 -1.256761 7.085935 3.485359 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169910 7.374462 8.070359 18 6 0 -0.876120 7.028287 7.795048 19 6 0 2.818155 4.523532 11.316128 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204451 6.282054 10.080700 22 6 0 0.690301 5.670413 10.936741 23 6 0 1.888760 5.153188 10.434662 24 6 0 2.176263 5.255913 9.071130 25 6 0 1.271763 5.867267 8.223114 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178808 1.991252 28 6 0 1.313093 9.636221 0.689992 29 6 0 0.414741 10.538065 0.151303 30 6 0 -0.614916 11.000265 0.959063 31 6 0 -0.705586 10.541007 2.257559 32 1 0 4.028923 12.287446 4.991149 33 1 0 0.050759 12.814643 3.926045 34 1 0 1.005183 7.864193 5.326177 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727081 7.230737 8.979679 37 1 0 -1.118472 6.693125 10.485078 38 1 0 0.472194 5.595944 11.992048 39 1 0 3.102199 4.855678 8.684530 40 1 0 1.487698 5.941787 7.167869 41 1 0 1.940029 8.476313 2.378070 42 1 0 0.523894 10.870663 -0.869993 43 1 0 -1.342562 11.711132 0.596730 44 1 0 -0.908173 10.830490 5.204900 45 1 0 0.196287 9.918733 6.241035 46 1 0 -0.403630 6.452333 3.719982 47 1 0 -2.170081 6.510800 3.625975 48 1 0 -1.192580 7.383743 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380454 3.412001 5.618821 3.010004 0.000000 6 N 6.194142 4.680235 5.743142 3.117281 1.348515 7 N 7.487581 4.514546 5.759475 4.810689 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520609 9 N 9.329093 12.572125 13.229079 9.013391 10.429978 10 C 7.358582 5.143790 5.794797 4.235356 2.076258 11 C 6.300202 3.299492 5.625367 4.132672 1.343207 12 C 3.965938 2.906499 5.891333 2.415213 1.441611 13 C 3.993320 2.857416 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753541 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996607 5.948150 18 C 2.538659 6.272749 8.765815 4.104599 5.463183 19 C 8.172584 11.461549 12.321227 7.984616 9.424871 20 C 3.975885 7.546078 9.495910 4.779375 6.238431 21 C 4.689342 8.627295 10.862465 6.113704 7.256329 22 C 6.060637 9.843568 11.676123 6.991433 8.191955 23 C 6.749771 10.109495 11.267711 6.776659 8.243653 24 C 6.283675 9.210382 9.958324 5.604142 7.365439 25 C 4.971441 7.900723 9.000710 4.471129 6.314664 26 C 5.202101 2.364523 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356436 4.054412 3.668097 3.342682 32 H 8.275951 6.190905 6.186511 4.912998 3.114369 33 H 6.216884 2.662088 5.861942 4.670025 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088780 3.348067 4.014411 36 H 2.443359 7.127750 10.550512 6.053840 6.848235 37 H 4.411790 8.640064 11.384275 6.627779 7.495413 38 H 6.754909 10.700272 12.727188 8.017048 9.046892 39 H 7.106425 9.650904 9.805287 5.772689 7.688349 40 H 4.913500 7.290510 7.981946 3.597330 5.786086 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029678 44 H 3.697303 2.322255 6.405755 3.345379 2.051825 45 H 3.621528 3.890921 6.706738 2.572182 2.056183 46 H 4.225619 4.805107 5.412152 2.562962 5.210230 47 H 3.540004 4.577394 6.403264 3.901180 5.932553 48 H 4.648211 3.725873 4.679932 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798350 12.007623 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852401 0.000000 11 C 2.201777 1.317803 5.759597 11.722068 2.082169 12 C 2.438614 3.586647 3.289184 9.914123 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009659 5.716440 15 C 5.694653 6.888339 3.133742 10.287094 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184526 17 C 6.451664 8.094544 2.300774 7.744592 7.705969 18 C 5.729325 7.612618 1.376286 6.844229 7.034465 19 C 8.872494 11.090198 6.465630 1.159209 9.981151 20 C 6.207569 8.282582 2.455603 5.378171 7.503032 21 C 7.206901 9.241019 3.728765 4.819448 8.460184 22 C 7.951061 10.066774 4.867130 3.501042 9.159490 23 C 7.819176 10.030266 5.070980 2.586522 8.998853 24 C 6.908305 9.155498 4.228859 3.502371 8.104484 25 C 6.045072 8.245803 2.849542 4.821491 7.312967 26 C 3.636329 4.166632 4.412748 11.318213 4.269684 27 C 4.016406 4.537237 5.171993 11.535199 4.479394 28 C 4.982670 4.959587 6.514443 12.860447 5.139802 29 C 5.572322 5.073727 7.181166 13.918530 5.593803 30 C 5.301346 4.735016 6.659631 13.747453 5.421046 31 C 4.384414 4.269167 5.337222 12.509207 4.779867 32 H 2.094159 2.144465 6.873709 10.875414 1.077325 33 H 3.224622 2.146377 6.090482 12.474174 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871769 3.315077 10.915544 6.010555 36 H 7.338295 8.952405 3.340273 7.704739 8.571364 37 H 7.595537 9.492434 4.074237 5.620215 8.828991 38 H 8.815972 10.882596 5.825164 3.481569 9.991927 39 H 7.093737 9.352273 4.862516 3.484591 8.224049 40 H 5.512566 7.697330 2.492323 5.633413 6.774009 41 H 3.963614 4.904609 4.925248 10.761259 4.543013 42 H 6.484295 5.760041 8.249715 14.926872 6.360824 43 H 6.056521 5.208410 7.413727 14.635994 6.081445 44 H 3.281913 3.901859 3.765097 10.638827 4.106363 45 H 2.611304 4.194431 2.693098 8.934753 3.809270 46 H 5.622742 7.068571 2.925822 9.532201 6.708464 47 H 6.654619 7.842654 3.442577 10.482854 7.720389 48 H 5.887550 6.796170 4.133660 11.228721 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477731 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702852 4.263112 4.240455 3.656937 4.326850 19 C 10.731129 8.839312 8.886178 8.882824 9.191942 20 C 7.543387 5.242827 5.252543 4.913264 5.438677 21 C 8.524909 6.305163 6.508577 6.130835 6.726969 22 C 9.479865 7.377959 7.568578 7.321300 7.830571 23 C 9.563694 7.550761 7.589127 7.509244 7.869094 24 C 8.702486 6.692971 6.547916 6.559342 6.807017 25 C 7.656909 5.492808 5.293719 5.201152 5.506806 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009352 3.634206 2.525313 3.555683 3.569901 28 C 4.590943 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082032 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584501 5.823326 4.937121 5.689496 37 H 8.696090 6.479496 6.811934 6.305566 7.012096 38 H 10.303433 8.248522 8.534340 8.253698 8.807561 39 H 9.009685 7.140842 6.878929 7.027151 7.141846 40 H 7.118767 4.990452 4.561763 4.567497 4.733076 41 H 4.512768 3.891165 2.721137 3.781800 3.657691 42 H 5.431870 6.152618 5.413148 6.115406 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738288 27 C 4.829363 7.190208 6.534546 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522275 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487902 7.718811 10.087105 8.021648 33 H 5.477093 7.190429 7.022123 11.446150 8.014732 34 H 2.480548 4.225114 3.214555 7.094110 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274641 9.812465 6.928054 42 H 7.579574 9.970450 9.581588 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560187 9.809272 44 H 3.046100 4.663364 4.600722 9.539935 5.745622 45 H 2.628581 3.926656 3.452491 7.857414 4.313117 46 H 2.745294 4.784960 4.142600 8.473583 5.016046 47 H 2.699471 4.527522 4.395828 9.379243 5.559911 48 H 3.427649 5.714221 5.375811 10.151174 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709644 9.623441 9.377886 8.150413 7.057276 28 C 10.086564 11.005061 10.741861 9.496085 8.423458 29 C 10.820811 11.836201 11.701159 10.515104 9.365094 30 C 10.277853 11.387052 11.412436 10.324432 9.092505 31 C 8.921398 10.049844 10.130363 9.091866 7.832088 32 H 8.938105 9.501662 9.225496 8.337929 7.698456 33 H 8.978843 10.029900 10.219503 9.387442 8.259642 34 H 5.154790 6.032433 5.850374 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911342 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291205 9.093170 8.715186 7.431274 6.435700 42 H 11.895524 12.902296 12.741570 11.536103 10.405665 43 H 10.987078 12.146548 12.256957 11.219066 9.957268 44 H 6.704992 7.876262 8.210055 7.452341 6.204459 45 H 5.303683 6.351529 6.569734 5.802726 4.636773 46 H 6.366113 7.340959 7.213165 6.059872 4.840190 47 H 6.751259 7.895273 8.042110 7.079206 5.778764 48 H 7.782361 8.869582 8.853200 7.735895 6.466305 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153507 5.153255 5.736259 6.288621 6.283294 33 H 3.376232 4.281192 4.708280 4.423118 3.540914 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875662 4.947522 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322772 9.153670 10.512756 11.131991 10.466612 38 H 10.034779 10.649472 12.031934 12.830866 12.333501 39 H 8.112807 8.187435 9.485101 10.598487 10.547783 40 H 5.856728 6.111270 7.459371 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040054 3.796814 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416840 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760878 9.333931 8.027180 5.261097 5.198825 37 H 9.092235 9.379518 9.047706 5.700488 6.826215 38 H 10.981853 10.316934 10.832711 7.061365 8.935766 39 H 9.387660 8.350513 9.762151 4.972643 8.039953 40 H 7.076331 7.173795 7.733717 2.705604 5.586093 41 H 3.358089 5.071133 4.978622 3.152771 4.414233 42 H 3.376666 6.974631 5.196624 6.903841 5.945102 43 H 2.129151 6.963900 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452934 45 H 4.131426 4.675694 3.710344 2.390065 3.254260 46 H 4.352828 7.437199 6.381843 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603749 5.766098 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846342 10.142960 7.364175 5.437886 42 H 10.992449 12.210111 13.901706 11.580873 9.477867 43 H 9.605450 11.090989 13.059179 11.496333 9.191060 44 H 5.524094 6.711355 8.681663 7.993078 5.787302 45 H 4.824063 5.490450 7.199777 6.328469 4.282857 46 H 5.802478 6.807018 8.362269 6.283859 3.965564 47 H 5.430535 6.941644 8.820984 7.491685 5.123293 48 H 6.718705 8.074662 9.859145 7.989123 5.622509 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438153 6.187993 4.650570 4.327995 47 H 4.723718 6.817597 6.074912 4.769186 4.904309 48 H 3.318257 5.105216 4.706135 4.427609 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190593347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792166273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3017 2809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2964 2937. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000088 0.000003818 0.000001204 2 9 0.000002205 0.000003280 0.000001504 3 9 -0.000001408 -0.000001102 -0.000000647 4 8 -0.000000691 -0.000000812 -0.000000416 5 7 0.000003456 -0.000000838 0.000000378 6 7 0.000003242 -0.000002555 -0.000000178 7 7 0.000005330 -0.000002008 0.000000403 8 7 -0.000001153 0.000000780 0.000000078 9 7 -0.000003166 -0.000005832 -0.000002549 10 6 0.000004355 -0.000003300 -0.000000111 11 6 0.000004517 -0.000000465 0.000000826 12 6 0.000002156 0.000000362 0.000000580 13 6 0.000000327 0.000000670 0.000000257 14 6 -0.000000719 0.000002296 0.000000600 15 6 -0.000002631 0.000002572 0.000000288 16 6 -0.000000565 0.000002124 0.000000581 17 6 -0.000000384 0.000002512 0.000000725 18 6 -0.000000941 0.000000949 0.000000044 19 6 -0.000002526 -0.000004876 -0.000001869 20 6 -0.000001406 -0.000000508 -0.000000455 21 6 -0.000001007 -0.000000515 -0.000000437 22 6 -0.000001512 -0.000001856 -0.000000863 23 6 -0.000002377 -0.000003239 -0.000001601 24 6 -0.000002692 -0.000003297 -0.000001701 25 6 -0.000002348 -0.000001881 -0.000001066 26 6 0.000000365 0.000000861 0.000000364 27 6 -0.000000549 -0.000000225 -0.000000254 28 6 -0.000000573 -0.000000012 -0.000000018 29 6 0.000000450 0.000001270 0.000000474 30 6 0.000001369 0.000002404 0.000000966 31 6 0.000001263 0.000002175 0.000000999 32 1 0.000004636 -0.000004614 -0.000000542 33 1 0.000004852 0.000000751 0.000001234 34 1 -0.000000907 -0.000000832 -0.000000431 35 1 0.000000014 0.000003485 0.000001101 36 1 -0.000000229 0.000003036 0.000000910 37 1 -0.000000300 0.000000535 0.000000123 38 1 -0.000001085 -0.000001901 -0.000000797 39 1 -0.000003371 -0.000004397 -0.000002080 40 1 -0.000002607 -0.000001923 -0.000001131 41 1 -0.000001333 -0.000001252 -0.000000685 42 1 0.000000415 0.000001416 0.000000545 43 1 0.000002099 0.000003435 0.000001522 44 1 0.000002844 0.000001670 0.000001098 45 1 0.000002117 -0.000000019 0.000000432 46 1 -0.000003384 0.000001408 -0.000000237 47 1 -0.000003351 0.000003683 0.000000497 48 1 -0.000002712 0.000002762 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000032 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= 5.32D-11 DEPred=-6.95D-12 R=-7.66D+00 Trust test=-7.66D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.92714227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 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-0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000040 0.000004 NO Predicted change in Energy=-1.438695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901579 8.100651 6.703099 2 9 0 -1.707125 11.025997 3.033218 3 9 0 2.316885 9.183276 -0.078983 4 8 0 1.179262 8.317514 4.484300 5 7 0 1.080595 11.284199 4.983506 6 7 0 2.361994 11.070259 5.345088 7 7 0 2.167773 13.017900 4.215789 8 7 0 -0.478477 7.325602 6.511441 9 7 0 3.572294 4.011984 12.032616 10 6 0 2.969836 12.136976 4.863553 11 6 0 0.986161 12.441971 4.309079 12 6 0 0.046461 10.312751 5.238652 13 6 0 0.063909 9.133622 4.236206 14 6 0 -1.255969 8.316076 4.393501 15 6 0 -1.256787 7.085943 3.485348 16 6 0 -1.425141 7.892685 5.822007 17 6 0 -2.169926 7.374425 8.070343 18 6 0 -0.876127 7.028274 7.795043 19 6 0 2.818163 4.523579 11.316152 20 6 0 0.069863 6.386680 8.713200 21 6 0 -0.204481 6.282015 10.080693 22 6 0 0.690274 5.670389 10.936741 23 6 0 1.888764 5.153219 10.434679 24 6 0 2.176293 5.255984 9.071155 25 6 0 1.271789 5.867323 8.223132 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219458 9.178801 1.991241 28 6 0 1.313078 9.636224 0.689984 29 6 0 0.414733 10.538083 0.151308 30 6 0 -0.614913 11.000288 0.959079 31 6 0 -0.705581 10.541020 2.257572 32 1 0 4.028957 12.287396 4.991089 33 1 0 0.050768 12.814654 3.926104 34 1 0 1.005182 7.864173 5.326163 35 1 0 -2.084650 8.969956 4.122711 36 1 0 -2.727103 7.230687 8.979659 37 1 0 -1.118528 6.693041 10.485060 38 1 0 0.472146 5.595888 11.992042 39 1 0 3.102253 4.855792 8.684567 40 1 0 1.487746 5.941873 7.167893 41 1 0 1.940012 8.476295 2.378047 42 1 0 0.523883 10.870688 -0.869986 43 1 0 -1.342554 11.711166 0.596756 44 1 0 -0.908148 10.830478 5.204917 45 1 0 0.196317 9.918708 6.241035 46 1 0 -0.403661 6.452330 3.719959 47 1 0 -2.170112 6.510817 3.625966 48 1 0 -1.192612 7.383759 2.440336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842768 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650094 4.215774 4.781975 0.000000 5 N 5.380492 3.411990 5.618816 3.010010 0.000000 6 N 6.194189 4.680217 5.743108 3.117277 1.348515 7 N 7.487616 4.514531 5.759483 4.810704 2.185649 8 N 2.551247 5.224992 7.395857 2.800231 4.520596 9 N 9.329094 12.572105 13.229103 9.013394 10.429939 10 C 7.358625 5.143769 5.794770 4.235360 2.076258 11 C 6.300231 3.299484 5.625390 4.132691 1.343207 12 C 3.965972 2.906497 5.891332 2.415214 1.441612 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753518 3.991396 5.465747 2.906718 5.033209 16 C 1.731891 4.204105 7.105636 2.958522 4.299321 17 C 1.712331 6.238653 9.477075 4.996618 5.948175 18 C 2.538659 6.272744 8.765823 4.104605 5.463186 19 C 8.172585 11.461530 12.321249 7.984619 9.424836 20 C 3.975885 7.546067 9.495922 4.779381 6.238420 21 C 4.689340 8.627294 10.862487 6.113724 7.256348 22 C 6.060635 9.843563 11.676147 6.991450 8.191960 23 C 6.749772 10.109478 11.267730 6.776663 8.243624 24 C 6.283677 9.210356 9.958334 5.604130 7.365378 25 C 4.971444 7.900699 9.000716 4.471114 6.314608 26 C 5.202110 2.364523 3.614915 2.348164 2.873058 27 C 6.351926 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604802 29 C 7.737246 3.611890 2.346640 4.928514 4.934593 30 C 6.828654 2.344278 3.602020 4.779490 4.376228 31 C 5.526349 1.356436 4.054412 3.668096 3.342672 32 H 8.275998 6.190882 6.186467 4.912998 3.114369 33 H 6.216903 2.662091 5.861989 4.670048 2.126249 34 H 4.149055 4.755138 5.716311 0.971883 3.437976 35 H 2.842792 2.357292 6.088781 3.348066 4.014408 36 H 2.443358 7.127754 10.550517 6.053852 6.848267 37 H 4.411787 8.640075 11.384302 6.627810 7.495463 38 H 6.754907 10.700272 12.727217 8.017072 9.046914 39 H 7.106428 9.650870 9.805291 5.772665 7.688262 40 H 4.913505 7.290477 7.981941 3.597292 5.785998 41 H 6.502937 4.497981 2.584348 2.245050 3.925728 42 H 8.761194 4.498501 2.586097 5.967964 5.894428 43 H 7.263182 2.557092 4.498704 5.743642 5.029665 44 H 3.697334 2.322255 6.405756 3.345379 2.051825 45 H 3.621574 3.890921 6.706735 2.572182 2.056184 46 H 4.225599 4.805107 5.412153 2.562961 5.210232 47 H 3.539967 4.577396 6.403267 3.901179 5.932553 48 H 4.648189 3.725873 4.679935 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683930 0.000000 9 N 9.798322 12.007581 7.607377 0.000000 10 C 1.318799 1.356072 6.144568 10.852369 0.000000 11 C 2.201777 1.317803 5.759583 11.722022 2.082169 12 C 2.438614 3.586648 3.289166 9.914087 3.466210 13 C 3.203338 4.417497 2.956318 9.966140 4.225886 14 C 4.645503 5.818998 2.463982 10.009667 5.716436 15 C 5.694645 6.888343 3.133759 10.287131 6.728798 16 C 4.966569 6.461949 1.301183 8.865995 6.184533 17 C 6.451706 8.094569 2.300774 7.744593 7.706007 18 C 5.729341 7.612621 1.376286 6.844230 7.034479 19 C 8.872470 11.090160 6.465633 1.159209 9.981124 20 C 6.207572 8.282572 2.455604 5.378172 7.503034 21 C 7.206944 9.241041 3.728767 4.819448 8.460224 22 C 7.951090 10.066783 4.867133 3.501042 9.159517 23 C 7.819159 10.030236 5.070983 2.586523 8.998834 24 C 6.908245 9.155435 4.228860 3.502372 8.104422 25 C 6.045017 8.245746 2.849542 4.821492 7.312911 26 C 3.636306 4.166634 4.412747 11.318211 4.269667 27 C 4.016378 4.537245 5.171996 11.535210 4.479375 28 C 4.982637 4.959589 6.514446 12.860460 5.139774 29 C 5.572288 5.073721 7.181167 13.918537 5.593770 30 C 5.301315 4.735004 6.659629 13.747448 5.421015 31 C 4.384388 4.269158 5.337218 12.509198 4.779843 32 H 2.094159 2.144465 6.873705 10.875390 1.077325 33 H 3.224622 2.146377 6.090465 12.474121 3.139906 34 H 3.481420 5.398653 1.973876 8.148984 4.725539 35 H 5.067358 5.871764 3.315075 10.915544 6.010548 36 H 7.338346 8.952435 3.340273 7.704739 8.571411 37 H 7.595616 9.492490 4.074241 5.620215 8.829069 38 H 8.816023 10.882624 5.825167 3.481569 9.991978 39 H 7.093639 9.352178 4.862516 3.484593 8.223948 40 H 5.512466 7.697241 2.492321 5.633413 6.773911 41 H 3.963590 4.904624 4.925254 10.761279 4.543001 42 H 6.484259 5.760034 8.249717 14.926881 6.360789 43 H 6.056491 5.208392 7.413724 14.635985 6.081412 44 H 3.281915 3.901856 3.765074 10.638783 4.106363 45 H 2.611311 4.194431 2.693078 8.934710 3.809274 46 H 5.622735 7.068580 2.925846 9.532249 6.708463 47 H 6.654613 7.842657 3.442597 10.482899 7.720385 48 H 5.887537 6.796173 4.133675 11.228760 6.766906 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435263 1.547757 0.000000 14 C 4.696517 2.529292 1.560513 0.000000 15 C 5.864842 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891822 2.504387 1.499503 2.477731 17 C 7.056062 4.643771 4.773406 3.903997 4.683933 18 C 6.702848 4.263108 4.240457 3.656939 4.326858 19 C 10.731087 8.839279 8.886172 8.882831 9.191976 20 C 7.543369 5.242810 5.252542 4.913267 5.438695 21 C 8.524917 6.305170 6.508588 6.130839 6.726978 22 C 9.479861 7.377956 7.568585 7.321305 7.830587 23 C 9.563658 7.550731 7.589121 7.509250 7.869124 24 C 8.702424 6.692918 6.547898 6.559347 6.807058 25 C 7.656852 5.492757 5.293700 5.201156 5.506844 26 C 3.283863 2.527461 1.516873 2.516005 3.004835 27 C 4.009374 3.634205 2.525313 3.555684 3.569902 28 C 4.590962 4.769946 3.793247 4.696683 4.574079 29 C 4.608512 5.105632 4.333819 5.071959 5.082034 30 C 3.983013 4.384618 3.832076 4.405814 4.702779 31 C 3.268682 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122279 6.637690 7.567130 33 H 1.077275 2.825299 3.694094 4.707783 5.892545 34 H 4.689462 2.631034 1.919766 2.487344 3.018401 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922128 5.584524 5.823336 4.937119 5.689484 37 H 8.696128 6.479529 6.811957 6.305571 7.012094 38 H 10.303444 8.248532 8.534354 8.253704 8.807571 39 H 9.009597 7.140770 6.878901 7.027155 7.141897 40 H 7.118685 4.990376 4.561728 4.567501 4.733128 41 H 4.512793 3.891165 2.721138 3.781800 3.657693 42 H 5.431882 6.152616 5.413148 6.115407 6.038543 43 H 4.442784 5.043028 4.676267 5.094056 5.453806 44 H 2.643452 1.086488 2.182342 2.664881 4.135216 45 H 3.274623 1.087427 2.157135 2.844459 4.210686 46 H 6.176929 4.172755 2.770280 2.157229 1.088271 47 H 6.753316 4.687073 3.498906 2.164192 1.088442 48 H 5.815905 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218965 0.000000 21 C 4.713881 3.016262 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709946 1.398044 26 C 3.835227 6.192208 5.724859 10.265297 6.738288 27 C 4.829365 7.190215 6.534552 10.544237 7.369005 28 C 6.072514 8.468575 7.878825 11.887803 8.745119 29 C 6.522277 8.910686 8.509511 12.907536 9.521506 30 C 5.827670 8.132345 7.910470 12.688686 9.048795 31 C 4.498516 6.779377 6.559883 11.431721 7.715892 32 H 7.053444 8.487947 7.718832 10.087086 8.021657 33 H 5.477091 7.190431 7.022109 11.446100 8.014705 34 H 2.480552 4.225126 3.214563 7.094113 3.811800 35 H 2.117326 4.258731 4.326277 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720400 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755261 4.030532 2.676094 4.581443 2.143879 41 H 4.850331 7.106894 6.274651 9.812483 6.928066 42 H 7.579575 9.970454 9.581591 13.930236 10.590085 43 H 6.472315 8.680229 8.600138 13.560178 9.809267 44 H 3.046097 4.663374 4.600710 9.539894 5.745598 45 H 2.628588 3.926685 3.452490 7.857373 4.313097 46 H 2.745296 4.784955 4.142613 8.473628 5.016073 47 H 2.699470 4.527506 4.395835 9.379284 5.559932 48 H 3.427649 5.714212 5.375818 10.151210 6.475865 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015844 9.055606 9.005370 7.893676 6.682481 27 C 8.709662 9.623459 9.377896 8.150412 7.057272 28 C 10.086581 11.005078 10.741872 9.496087 8.423457 29 C 10.820824 11.836213 11.701164 10.515100 9.365089 30 C 10.277860 11.387057 11.412432 10.324419 9.092493 31 C 8.921404 10.049847 10.130355 9.091849 7.832071 32 H 8.938158 9.501703 9.225485 8.337868 7.698403 33 H 8.978836 10.029881 10.219459 9.387379 8.259585 34 H 5.154809 6.032448 5.850377 4.711593 3.528585 35 H 6.801295 8.063395 8.378331 7.512411 6.140477 36 H 2.911336 4.235937 5.266800 5.286881 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291228 9.093194 8.715203 7.431280 6.435702 42 H 11.895537 12.902309 12.741577 11.536101 10.405662 43 H 10.987081 12.146549 12.256949 11.219050 9.957253 44 H 6.704988 7.876248 8.210018 7.452285 6.204406 45 H 5.303692 6.351524 6.569696 5.802661 4.636709 46 H 6.366130 7.340985 7.213207 6.059926 4.840240 47 H 6.751263 7.895287 8.042146 7.079260 5.778815 48 H 7.782371 8.869599 8.853231 7.735936 6.466342 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153484 5.153225 5.736218 6.288576 6.283254 33 H 3.376264 4.281233 4.708324 4.423159 3.540945 34 H 3.182159 3.591082 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235184 8.258842 9.530392 9.937292 9.110485 37 H 8.322794 9.153696 10.512780 11.132011 10.466629 38 H 10.034794 10.649496 12.031957 12.830883 12.333511 39 H 8.112786 8.187426 9.485095 10.598477 10.547764 40 H 5.856702 6.111253 7.459360 8.456298 8.279983 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433399 5.669314 6.125039 5.452244 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996695 4.612987 5.524561 5.913844 5.448512 48 H 2.664250 3.040056 3.796816 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739145 0.000000 33 H 2.919841 4.151888 0.000000 34 H 4.416840 5.368463 5.232431 0.000000 35 H 2.801575 7.009684 4.402314 3.495442 0.000000 36 H 7.760883 9.333988 8.027183 5.261110 5.198821 37 H 9.092251 9.379612 9.047723 5.700518 6.826215 38 H 10.981861 10.317001 10.832704 7.061386 8.935765 39 H 9.387635 8.350407 9.762070 4.972619 8.039952 40 H 7.076305 7.173694 7.733642 2.705564 5.586093 41 H 3.358089 5.071111 4.978662 3.152775 4.414233 42 H 3.376667 6.974582 5.196664 6.903843 5.945103 43 H 2.129151 6.963858 3.774068 6.532879 4.527395 44 H 2.968444 5.152022 2.547908 3.531926 2.452931 45 H 4.131425 4.675700 3.710336 2.390056 3.254264 46 H 4.352829 7.437194 6.381862 2.560865 3.053911 47 H 4.501099 8.582591 6.690347 3.847692 2.510263 48 H 3.199828 7.603734 5.766118 3.659111 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267776 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765342 4.284916 4.942019 2.467084 0.000000 41 H 8.180144 8.846372 10.142990 7.364172 5.437873 42 H 10.992452 12.210131 13.901724 11.580865 9.477856 43 H 9.605453 11.091002 13.059184 11.496310 9.191038 44 H 5.524108 6.711375 8.681659 7.993007 5.787231 45 H 4.824095 5.490491 7.199787 6.328383 4.282765 46 H 5.802470 6.807023 8.362289 6.283923 3.965632 47 H 5.430514 6.941628 8.820989 7.491754 5.123365 48 H 6.718693 8.074662 9.859157 7.989174 5.622557 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650568 4.327998 47 H 4.723719 6.817600 6.074915 4.769184 4.904314 48 H 3.318259 5.105219 4.706137 4.427607 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190982293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792555259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000016 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2255 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000091 0.000004003 0.000001306 2 9 0.000002230 0.000003238 0.000001487 3 9 -0.000001509 -0.000001071 -0.000000581 4 8 -0.000000553 -0.000000832 -0.000000358 5 7 0.000002973 -0.000000926 0.000000781 6 7 0.000003231 -0.000002667 -0.000000407 7 7 0.000005124 -0.000002081 0.000000629 8 7 -0.000000992 0.000000793 -0.000000100 9 7 -0.000003070 -0.000005920 -0.000002518 10 6 0.000004473 -0.000002932 -0.000000120 11 6 0.000004773 -0.000000859 0.000000283 12 6 0.000002330 0.000000690 0.000000654 13 6 0.000000170 0.000000622 0.000000382 14 6 -0.000000598 0.000002437 0.000000600 15 6 -0.000002748 0.000002523 0.000000215 16 6 -0.000000965 0.000002115 0.000000536 17 6 -0.000000494 0.000002462 0.000000733 18 6 -0.000001002 0.000001021 0.000000207 19 6 -0.000002902 -0.000004602 -0.000002122 20 6 -0.000001466 -0.000000506 -0.000000420 21 6 -0.000000961 -0.000000510 -0.000000225 22 6 -0.000001527 -0.000001838 -0.000000895 23 6 -0.000002162 -0.000003374 -0.000001465 24 6 -0.000002786 -0.000003283 -0.000001682 25 6 -0.000002124 -0.000002042 -0.000001121 26 6 0.000000356 0.000000899 0.000000311 27 6 -0.000000624 -0.000000277 -0.000000041 28 6 -0.000000358 -0.000000023 -0.000000413 29 6 0.000000396 0.000001294 0.000000555 30 6 0.000001257 0.000002414 0.000001193 31 6 0.000001286 0.000002169 0.000000780 32 1 0.000004659 -0.000004658 -0.000000493 33 1 0.000004954 0.000000856 0.000001266 34 1 -0.000000916 -0.000000818 -0.000000495 35 1 0.000000043 0.000003396 0.000001096 36 1 -0.000000219 0.000002950 0.000000916 37 1 -0.000000266 0.000000564 0.000000114 38 1 -0.000001094 -0.000001869 -0.000000810 39 1 -0.000003373 -0.000004421 -0.000002107 40 1 -0.000002615 -0.000001942 -0.000001166 41 1 -0.000001330 -0.000001243 -0.000000621 42 1 0.000000456 0.000001404 0.000000505 43 1 0.000002111 0.000003415 0.000001521 44 1 0.000002902 0.000001630 0.000001151 45 1 0.000002108 -0.000000075 0.000000392 46 1 -0.000003331 0.000001409 -0.000000238 47 1 -0.000003277 0.000003752 0.000000510 48 1 -0.000002663 0.000002712 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000063 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= -8.64D-12 DEPred=-1.44D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.71120977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34367 0.65633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 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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 0.000026 0.000004 NO Predicted change in Energy=-2.969273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100680 6.703111 2 9 0 -1.707135 11.025985 3.033203 3 9 0 2.316900 9.183276 -0.078972 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080580 11.284214 4.983508 6 7 0 2.361973 11.070287 5.345114 7 7 0 2.167761 13.017910 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011944 12.032595 10 6 0 2.969817 12.137000 4.863576 11 6 0 0.986150 12.441974 4.309061 12 6 0 0.046447 10.312764 5.238650 13 6 0 0.063908 9.133629 4.236209 14 6 0 -1.255965 8.316076 4.393502 15 6 0 -1.256770 7.085938 3.485355 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169916 7.374449 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818158 4.523548 11.316136 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204462 6.282039 10.080697 22 6 0 0.690291 5.670403 10.936740 23 6 0 1.888761 5.153199 10.434668 24 6 0 2.176274 5.255939 9.071139 25 6 0 1.271773 5.867288 8.223120 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313088 9.636222 0.689989 29 6 0 0.414738 10.538071 0.151304 30 6 0 -0.614915 11.000273 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028935 12.287429 4.991128 33 1 0 0.050763 12.814647 3.926064 34 1 0 1.005182 7.864186 5.326172 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727089 7.230720 8.979672 37 1 0 -1.118493 6.693093 10.485071 38 1 0 0.472176 5.595921 11.992045 39 1 0 3.102219 4.855720 8.684543 40 1 0 1.487715 5.941819 7.167878 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870671 -0.869990 43 1 0 -1.342559 11.711144 0.596739 44 1 0 -0.908164 10.830486 5.204906 45 1 0 0.196298 9.918725 6.241035 46 1 0 -0.403640 6.452333 3.719975 47 1 0 -2.170092 6.510806 3.625972 48 1 0 -1.192591 7.383748 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380467 3.411997 5.618819 3.010006 0.000000 6 N 6.194158 4.680229 5.743131 3.117280 1.348515 7 N 7.487593 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572118 13.229087 9.013392 10.429964 10 C 7.358596 5.143783 5.794788 4.235357 2.076258 11 C 6.300212 3.299488 5.625374 4.132678 1.343207 12 C 3.965950 2.906498 5.891333 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753534 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238651 9.477071 4.996611 5.948159 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172585 11.461542 12.321234 7.984617 9.424859 20 C 3.975885 7.546074 9.495914 4.779377 6.238428 21 C 4.689342 8.627296 10.862473 6.113711 7.256337 22 C 6.060636 9.843567 11.676131 6.991439 8.191958 23 C 6.749772 10.109490 11.267717 6.776660 8.243643 24 C 6.283676 9.210373 9.958327 5.604137 7.365417 25 C 4.971442 7.900714 9.000711 4.471123 6.314644 26 C 5.202104 2.364523 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356436 4.054412 3.668097 3.342679 32 H 8.275967 6.190897 6.186497 4.912998 3.114369 33 H 6.216891 2.662088 5.861958 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014410 36 H 2.443359 7.127752 10.550513 6.053845 6.848246 37 H 4.411789 8.640069 11.384285 6.627791 7.495432 38 H 6.754908 10.700273 12.727198 8.017057 9.046901 39 H 7.106427 9.650892 9.805287 5.772680 7.688317 40 H 4.913502 7.290497 7.981943 3.597315 5.786053 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894435 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697313 2.322255 6.405755 3.345379 2.051825 45 H 3.621544 3.890921 6.706737 2.572182 2.056183 46 H 4.225612 4.805107 5.412151 2.562962 5.210230 47 H 3.539992 4.577395 6.403265 3.901180 5.932553 48 H 4.648204 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798340 12.007608 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852390 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586648 3.289178 9.914110 3.466210 13 C 3.203345 4.417493 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287107 6.728801 16 C 4.966564 6.461946 1.301183 8.865994 6.184528 17 C 6.451679 8.094553 2.300774 7.744593 7.705983 18 C 5.729331 7.612619 1.376286 6.844230 7.034470 19 C 8.872486 11.090185 6.465631 1.159209 9.981142 20 C 6.207570 8.282579 2.455603 5.378172 7.503033 21 C 7.206917 9.241028 3.728766 4.819448 8.460200 22 C 7.951072 10.066778 4.867131 3.501042 9.159500 23 C 7.819170 10.030256 5.070981 2.586522 8.998846 24 C 6.908283 9.155475 4.228859 3.502372 8.104461 25 C 6.045052 8.245782 2.849542 4.821491 7.312946 26 C 3.636321 4.166633 4.412748 11.318212 4.269679 27 C 4.016397 4.537240 5.171994 11.535202 4.479388 28 C 4.982659 4.959588 6.514444 12.860451 5.139793 29 C 5.572310 5.073725 7.181166 13.918532 5.593792 30 C 5.301336 4.735012 6.659631 13.747451 5.421036 31 C 4.384405 4.269164 5.337221 12.509203 4.779859 32 H 2.094159 2.144465 6.873708 10.875405 1.077325 33 H 3.224622 2.146377 6.090477 12.474156 3.139906 34 H 3.481425 5.398650 1.973875 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338313 8.952416 3.340273 7.704739 8.571381 37 H 7.595566 9.492456 4.074239 5.620215 8.829021 38 H 8.815991 10.882608 5.825165 3.481569 9.991947 39 H 7.093701 9.352238 4.862516 3.484591 8.224011 40 H 5.512529 7.697297 2.492322 5.633413 6.773972 41 H 3.963606 4.904615 4.925250 10.761265 4.543010 42 H 6.484283 5.760039 8.249715 14.926875 6.360812 43 H 6.056511 5.208404 7.413726 14.635991 6.081434 44 H 3.281914 3.901858 3.765089 10.638812 4.106363 45 H 2.611306 4.194431 2.693091 8.934738 3.809271 46 H 5.622739 7.068573 2.925830 9.532218 6.708464 47 H 6.654617 7.842655 3.442583 10.482869 7.720388 48 H 5.887546 6.796171 4.133665 11.228734 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056053 4.643759 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731115 8.839301 8.886176 8.882827 9.191954 20 C 7.543381 5.242821 5.252543 4.913265 5.438683 21 C 8.524913 6.305166 6.508582 6.130836 6.726971 22 C 9.479865 7.377959 7.568580 7.321302 7.830576 23 C 9.563682 7.550751 7.589125 7.509246 7.869104 24 C 8.702464 6.692952 6.547909 6.559343 6.807031 25 C 7.656888 5.492790 5.293712 5.201153 5.506819 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555683 3.569901 28 C 4.590949 4.769948 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689458 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922116 5.584509 5.823330 4.937120 5.689492 37 H 8.696106 6.479509 6.811943 6.305568 7.012095 38 H 10.303439 8.248527 8.534346 8.253700 8.807564 39 H 9.009653 7.140816 6.878919 7.027152 7.141864 40 H 7.118737 4.990424 4.561750 4.567498 4.733094 41 H 4.512776 3.891165 2.721138 3.781800 3.657691 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265298 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369000 28 C 6.072513 8.468572 7.878821 11.887795 8.745114 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487918 7.718819 10.087098 8.021651 33 H 5.477092 7.190431 7.022118 11.446133 8.014723 34 H 2.480549 4.225118 3.214558 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812471 6.928058 42 H 7.579574 9.970452 9.581589 13.930231 10.590082 43 H 6.472315 8.680228 8.600139 13.560184 9.809270 44 H 3.046099 4.663368 4.600718 9.539920 5.745614 45 H 2.628583 3.926667 3.452491 7.857400 4.313111 46 H 2.745295 4.784958 4.142604 8.473598 5.016055 47 H 2.699471 4.527516 4.395830 9.379256 5.559918 48 H 3.427649 5.714218 5.375814 10.151186 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055601 9.005371 7.893684 6.682488 27 C 8.709651 9.623448 9.377889 8.150412 7.057274 28 C 10.086570 11.005067 10.741865 9.496085 8.423457 29 C 10.820816 11.836205 11.701161 10.515102 9.365091 30 C 10.277856 11.387054 11.412434 10.324427 9.092501 31 C 8.921401 10.049846 10.130360 9.091859 7.832081 32 H 8.938125 9.501678 9.225492 8.337906 7.698436 33 H 8.978842 10.029895 10.219488 9.387419 8.259621 34 H 5.154797 6.032438 5.850375 4.711601 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715192 7.431275 6.435700 42 H 11.895529 12.902301 12.741572 11.536101 10.405663 43 H 10.987079 12.146549 12.256954 11.219060 9.957262 44 H 6.704992 7.876258 8.210042 7.452321 6.204440 45 H 5.303687 6.351528 6.569721 5.802703 4.636750 46 H 6.366118 7.340968 7.213180 6.059890 4.840207 47 H 6.751260 7.895276 8.042122 7.079225 5.778781 48 H 7.782364 8.869587 8.853210 7.735909 6.466318 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736246 6.288606 6.283280 33 H 3.376243 4.281206 4.708294 4.423131 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322781 9.153679 10.512765 11.131999 10.466619 38 H 10.034785 10.649481 12.031942 12.830873 12.333506 39 H 8.112798 8.187431 9.485098 10.598483 10.547776 40 H 5.856718 6.111263 7.459366 8.456306 8.279995 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739165 0.000000 33 H 2.919824 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333951 8.027182 5.261101 5.198824 37 H 9.092241 9.379553 9.047715 5.700499 6.826216 38 H 10.981857 10.316959 10.832711 7.061372 8.935766 39 H 9.387650 8.350474 9.762122 4.972634 8.039953 40 H 7.076321 7.173757 7.733689 2.705589 5.586092 41 H 3.358089 5.071126 4.978635 3.152772 4.414233 42 H 3.376666 6.974615 5.196636 6.903842 5.945102 43 H 2.129151 6.963886 3.774053 6.532879 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452933 45 H 4.131425 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437197 6.381849 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510263 48 H 3.199828 7.603745 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846353 10.142971 7.364173 5.437880 42 H 10.992450 12.210119 13.901713 11.580869 9.477862 43 H 9.605451 11.090994 13.059181 11.496324 9.191051 44 H 5.524099 6.711364 8.681663 7.993052 5.787276 45 H 4.824074 5.490466 7.199782 6.328438 4.282823 46 H 5.802475 6.807019 8.362275 6.283881 3.965588 47 H 5.430527 6.941637 8.820985 7.491709 5.123318 48 H 6.718701 8.074662 9.859149 7.989141 5.622526 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904310 48 H 3.318257 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190698134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792271071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3538 3339. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000140 0.000003857 0.000001231 2 9 0.000002172 0.000003283 0.000001529 3 9 -0.000001488 -0.000001075 -0.000000589 4 8 -0.000000644 -0.000000831 -0.000000406 5 7 0.000003438 -0.000000914 0.000000510 6 7 0.000003313 -0.000002546 -0.000000237 7 7 0.000005281 -0.000002016 0.000000473 8 7 -0.000001113 0.000000770 0.000000131 9 7 -0.000003054 -0.000005905 -0.000002451 10 6 0.000004314 -0.000003323 -0.000000114 11 6 0.000004552 -0.000000427 0.000000665 12 6 0.000002191 0.000000434 0.000000593 13 6 0.000000297 0.000000588 0.000000347 14 6 -0.000000693 0.000002328 0.000000553 15 6 -0.000002653 0.000002556 0.000000278 16 6 -0.000000576 0.000002114 0.000000634 17 6 -0.000000395 0.000002508 0.000000739 18 6 -0.000000909 0.000000984 -0.000000067 19 6 -0.000002999 -0.000004557 -0.000002296 20 6 -0.000001427 -0.000000513 -0.000000447 21 6 -0.000000993 -0.000000531 -0.000000348 22 6 -0.000001304 -0.000001962 -0.000000925 23 6 -0.000002179 -0.000003359 -0.000001464 24 6 -0.000002746 -0.000003303 -0.000001458 25 6 -0.000002246 -0.000001940 -0.000001059 26 6 0.000000414 0.000000810 0.000000392 27 6 -0.000000496 -0.000000260 -0.000000296 28 6 -0.000000512 -0.000000010 -0.000000131 29 6 0.000000458 0.000001243 0.000000526 30 6 0.000001382 0.000002420 0.000000927 31 6 0.000001184 0.000002265 0.000000921 32 1 0.000004637 -0.000004629 -0.000000539 33 1 0.000004842 0.000000791 0.000001237 34 1 -0.000000924 -0.000000817 -0.000000452 35 1 0.000000000 0.000003486 0.000001090 36 1 -0.000000233 0.000003006 0.000000912 37 1 -0.000000311 0.000000538 0.000000115 38 1 -0.000001110 -0.000001891 -0.000000841 39 1 -0.000003416 -0.000004363 -0.000002090 40 1 -0.000002618 -0.000001912 -0.000001137 41 1 -0.000001346 -0.000001251 -0.000000658 42 1 0.000000421 0.000001412 0.000000553 43 1 0.000002104 0.000003431 0.000001535 44 1 0.000002816 0.000001682 0.000001107 45 1 0.000002113 -0.000000042 0.000000432 46 1 -0.000003366 0.000001407 -0.000000234 47 1 -0.000003340 0.000003705 0.000000504 48 1 -0.000002698 0.000002760 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000047 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= 1.00D-11 DEPred=-2.97D-11 R=-3.37D-01 Trust test=-3.37D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.66064981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60058 0.39942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.266656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100669 6.703108 2 9 0 -1.707131 11.025991 3.033209 3 9 0 2.316893 9.183274 -0.078976 4 8 0 1.179265 8.317526 4.484308 5 7 0 1.080586 11.284208 4.983507 6 7 0 2.361982 11.070276 5.345103 7 7 0 2.167766 13.017905 4.215784 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572291 4.011960 12.032602 10 6 0 2.969825 12.136991 4.863566 11 6 0 0.986155 12.441972 4.309066 12 6 0 0.046453 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316077 4.393502 15 6 0 -1.256777 7.085941 3.485353 16 6 0 -1.425140 7.892690 5.822010 17 6 0 -2.169921 7.374439 8.070350 18 6 0 -0.876125 7.028279 7.795046 19 6 0 2.818160 4.523560 11.316142 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204471 6.282026 10.080695 22 6 0 0.690283 5.670394 10.936740 23 6 0 1.888762 5.153207 10.434672 24 6 0 2.176283 5.255960 9.071145 25 6 0 1.271780 5.867304 8.223125 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991246 28 6 0 1.313084 9.636221 0.689987 29 6 0 0.414736 10.538075 0.151306 30 6 0 -0.614914 11.000279 0.959072 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028944 12.287416 4.991112 33 1 0 0.050766 12.814649 3.926078 34 1 0 1.005181 7.864181 5.326170 35 1 0 -2.084650 8.969952 4.122708 36 1 0 -2.727095 7.230706 8.979667 37 1 0 -1.118509 6.693067 10.485066 38 1 0 0.472162 5.595903 11.992043 39 1 0 3.102235 4.855754 8.684553 40 1 0 1.487730 5.941845 7.167885 41 1 0 1.940018 8.476301 2.378057 42 1 0 0.523887 10.870676 -0.869989 43 1 0 -1.342556 11.711152 0.596745 44 1 0 -0.908157 10.830484 5.204910 45 1 0 0.196306 9.918719 6.241035 46 1 0 -0.403648 6.452333 3.719969 47 1 0 -2.170100 6.510811 3.625971 48 1 0 -1.192600 7.383753 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380478 3.411994 5.618818 3.010007 0.000000 6 N 6.194171 4.680224 5.743122 3.117278 1.348515 7 N 7.487603 4.514536 5.759480 4.810697 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520601 9 N 9.329093 12.572113 13.229091 9.013391 10.429954 10 C 7.358608 5.143777 5.794781 4.235358 2.076258 11 C 6.300221 3.299486 5.625379 4.132682 1.343207 12 C 3.965959 2.906498 5.891332 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753528 3.991396 5.465745 2.906718 5.033208 16 C 1.731891 4.204106 7.105635 2.958522 4.299319 17 C 1.712331 6.238653 9.477072 4.996614 5.948167 18 C 2.538659 6.272747 8.765819 4.104603 5.463186 19 C 8.172585 11.461537 12.321238 7.984617 9.424850 20 C 3.975885 7.546072 9.495916 4.779378 6.238426 21 C 4.689341 8.627297 10.862479 6.113717 7.256344 22 C 6.060636 9.843567 11.676137 6.991444 8.191961 23 C 6.749772 10.109485 11.267721 6.776661 8.243636 24 C 6.283677 9.210366 9.958328 5.604133 7.365400 25 C 4.971443 7.900708 9.000711 4.471118 6.314628 26 C 5.202107 2.364524 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828652 2.344278 3.602020 4.779490 4.376232 31 C 5.526346 1.356437 4.054412 3.668097 3.342676 32 H 8.275980 6.190891 6.186486 4.912998 3.114369 33 H 6.216897 2.662089 5.861969 4.670038 2.126249 34 H 4.149050 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127754 10.550515 6.053848 6.848256 37 H 4.411788 8.640074 11.384292 6.627800 7.495449 38 H 6.754908 10.700275 12.727206 8.017064 9.046910 39 H 7.106427 9.650881 9.805286 5.772672 7.688292 40 H 4.913503 7.290488 7.981940 3.597303 5.786028 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263180 2.557092 4.498704 5.743642 5.029670 44 H 3.697322 2.322255 6.405756 3.345379 2.051825 45 H 3.621556 3.890922 6.706737 2.572182 2.056183 46 H 4.225607 4.805107 5.412150 2.562961 5.210230 47 H 3.539982 4.577396 6.403265 3.901179 5.932553 48 H 4.648198 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683934 0.000000 9 N 9.798333 12.007597 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852381 0.000000 11 C 2.201777 1.317803 5.759588 11.722040 2.082169 12 C 2.438614 3.586648 3.289174 9.914101 3.466210 13 C 3.203342 4.417494 2.956320 9.966142 4.225887 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888340 3.133752 10.287115 6.728799 16 C 4.966567 6.461948 1.301183 8.865994 6.184530 17 C 6.451691 8.094561 2.300774 7.744592 7.705994 18 C 5.729336 7.612621 1.376286 6.844230 7.034474 19 C 8.872479 11.090175 6.465632 1.159209 9.981135 20 C 6.207572 8.282578 2.455603 5.378172 7.503034 21 C 7.206931 9.241037 3.728766 4.819448 8.460213 22 C 7.951082 10.066783 4.867132 3.501042 9.159510 23 C 7.819166 10.030249 5.070982 2.586522 8.998842 24 C 6.908267 9.155457 4.228859 3.502371 8.104444 25 C 6.045036 8.245766 2.849542 4.821491 7.312931 26 C 3.636315 4.166632 4.412747 11.318211 4.269674 27 C 4.016390 4.537242 5.171995 11.535204 4.479383 28 C 4.982650 4.959588 6.514444 12.860453 5.139786 29 C 5.572301 5.073723 7.181166 13.918533 5.593783 30 C 5.301328 4.735008 6.659630 13.747449 5.421027 31 C 4.384399 4.269161 5.337220 12.509201 4.779853 32 H 2.094159 2.144465 6.873707 10.875399 1.077325 33 H 3.224622 2.146377 6.090472 12.474142 3.139906 34 H 3.481424 5.398651 1.973875 8.148982 4.725540 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338328 8.952426 3.340273 7.704739 8.571395 37 H 7.595591 9.492475 4.074240 5.620215 8.829045 38 H 8.816008 10.882619 5.825166 3.481569 9.991963 39 H 7.093672 9.352211 4.862515 3.484591 8.223982 40 H 5.512500 7.697270 2.492321 5.633413 6.773944 41 H 3.963600 4.904618 4.925251 10.761269 4.543006 42 H 6.484273 5.760036 8.249716 14.926876 6.360803 43 H 6.056503 5.208398 7.413726 14.635988 6.081425 44 H 3.281915 3.901857 3.765084 10.638801 4.106363 45 H 2.611308 4.194431 2.693086 8.934727 3.809273 46 H 5.622737 7.068575 2.925836 9.532229 6.708462 47 H 6.654615 7.842655 3.442588 10.482879 7.720386 48 H 5.887542 6.796171 4.133669 11.228743 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643765 4.773403 3.903998 4.683936 18 C 6.702851 4.263111 4.240456 3.656938 4.326855 19 C 10.731104 8.839292 8.886173 8.882828 9.191962 20 C 7.543378 5.242818 5.252542 4.913266 5.438687 21 C 8.524918 6.305170 6.508585 6.130837 6.726973 22 C 9.479866 7.377960 7.568583 7.321303 7.830580 23 C 9.563673 7.550743 7.589123 7.509248 7.869111 24 C 8.702447 6.692938 6.547904 6.559344 6.807041 25 C 7.656872 5.492776 5.293706 5.201154 5.506828 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009364 3.634206 2.525313 3.555683 3.569900 28 C 4.590953 4.769947 3.793247 4.696683 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825300 3.694087 4.707780 5.892538 34 H 4.689460 2.631037 1.919766 2.487342 3.018397 35 H 4.638911 2.755006 2.157771 1.089770 2.154320 36 H 7.922123 5.584516 5.823333 4.937120 5.689488 37 H 8.696120 6.479521 6.811950 6.305569 7.012093 38 H 10.303446 8.248531 8.534350 8.253702 8.807566 39 H 9.009628 7.140795 6.878910 7.027153 7.141876 40 H 7.118713 4.990402 4.561739 4.567498 4.733108 41 H 4.512781 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442783 5.043029 4.676267 5.094056 5.453806 44 H 2.643454 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210685 46 H 6.176922 4.172755 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937513 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369002 28 C 6.072514 8.468573 7.878823 11.887797 8.745115 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688686 9.048795 31 C 4.498516 6.779376 6.559883 11.431724 7.715893 32 H 7.053441 8.487931 7.718825 10.087093 8.021654 33 H 5.477092 7.190433 7.022116 11.446120 8.014717 34 H 2.480550 4.225121 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812474 6.928060 42 H 7.579575 9.970453 9.581590 13.930231 10.590083 43 H 6.472315 8.680229 8.600139 13.560181 9.809270 44 H 3.046099 4.663372 4.600716 9.539910 5.745608 45 H 2.628586 3.926675 3.452492 7.857389 4.313106 46 H 2.745295 4.784957 4.142607 8.473609 5.016061 47 H 2.699470 4.527511 4.395831 9.379266 5.559922 48 H 3.427649 5.714215 5.375815 10.151195 6.475858 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055604 9.005370 7.893679 6.682484 27 C 8.709655 9.623452 9.377891 8.150410 7.057271 28 C 10.086575 11.005071 10.741867 9.496084 8.423455 29 C 10.820820 11.836208 11.701161 10.515100 9.365089 30 C 10.277858 11.387056 11.412433 10.324423 9.092497 31 C 8.921404 10.049847 10.130358 9.091854 7.832077 32 H 8.938141 9.501690 9.225490 8.337889 7.698421 33 H 8.978844 10.029893 10.219478 9.387403 8.259606 34 H 5.154802 6.032442 5.850376 4.711596 3.528589 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235938 5.266800 5.286880 4.292111 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291219 9.093184 8.715195 7.431275 6.435699 42 H 11.895533 12.902304 12.741573 11.536100 10.405661 43 H 10.987082 12.146550 12.256952 11.219055 9.957258 44 H 6.704992 7.876256 8.210033 7.452306 6.204426 45 H 5.303692 6.351529 6.569712 5.802685 4.636732 46 H 6.366122 7.340973 7.213190 6.059904 4.840220 47 H 6.751259 7.895279 8.042130 7.079238 5.778794 48 H 7.782366 8.869591 8.853218 7.735920 6.466327 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153494 5.153238 5.736236 6.288594 6.283270 33 H 3.376250 4.281215 4.708304 4.423140 3.540931 34 H 3.182158 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110485 37 H 8.322788 9.153687 10.512772 11.132005 10.466625 38 H 10.034790 10.649487 12.031948 12.830878 12.333509 39 H 8.112791 8.187426 9.485094 10.598478 10.547769 40 H 5.856709 6.111256 7.459361 8.456301 8.279988 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739157 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368464 5.232428 0.000000 35 H 2.801574 7.009688 4.402313 3.495441 0.000000 36 H 7.760882 9.333967 8.027185 5.261104 5.198823 37 H 9.092247 9.379581 9.047724 5.700507 6.826217 38 H 10.981860 10.316980 10.832713 7.061378 8.935766 39 H 9.387642 8.350443 9.762098 4.972626 8.039952 40 H 7.076313 7.173728 7.733667 2.705576 5.586092 41 H 3.358089 5.071120 4.978645 3.152773 4.414232 42 H 3.376666 6.974602 5.196646 6.903842 5.945103 43 H 2.129151 6.963875 3.774057 6.532879 4.527394 44 H 2.968445 5.152022 2.547912 3.531929 2.452932 45 H 4.131425 4.675697 3.710340 2.390060 3.254263 46 H 4.352828 7.437195 6.381853 2.560858 3.053911 47 H 4.501098 8.582594 6.690343 3.847687 2.510264 48 H 3.199828 7.603740 5.766109 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180140 8.846361 10.142978 7.364170 5.437874 42 H 10.992452 12.210125 13.901718 11.580865 9.477857 43 H 9.605453 11.091000 13.059184 11.496317 9.191044 44 H 5.524104 6.711372 8.681664 7.993032 5.787256 45 H 4.824085 5.490480 7.199787 6.328414 4.282797 46 H 5.802473 6.807020 8.362279 6.283898 3.965606 47 H 5.430521 6.941631 8.820984 7.491727 5.123337 48 H 6.718698 8.074661 9.859151 7.989154 5.622539 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074915 4.769185 4.904312 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191020440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792593375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000002 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1339 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000003836 0.000001221 2 9 0.000002263 0.000003231 0.000001461 3 9 -0.000001398 -0.000001107 -0.000000656 4 8 -0.000000656 -0.000000831 -0.000000378 5 7 0.000003242 -0.000000794 0.000000445 6 7 0.000003169 -0.000002618 -0.000000183 7 7 0.000005213 -0.000002053 0.000000418 8 7 -0.000001078 0.000000788 -0.000000094 9 7 -0.000003108 -0.000005883 -0.000002511 10 6 0.000004456 -0.000003122 -0.000000131 11 6 0.000004619 -0.000000648 0.000000735 12 6 0.000002273 0.000000482 0.000000588 13 6 0.000000240 0.000000679 0.000000235 14 6 -0.000000696 0.000002349 0.000000622 15 6 -0.000002686 0.000002560 0.000000268 16 6 -0.000000776 0.000002198 0.000000494 17 6 -0.000000465 0.000002560 0.000000726 18 6 -0.000001006 0.000000927 0.000000215 19 6 -0.000002726 -0.000004729 -0.000002036 20 6 -0.000001418 -0.000000513 -0.000000430 21 6 -0.000000993 -0.000000505 -0.000000321 22 6 -0.000001461 -0.000001866 -0.000000889 23 6 -0.000002286 -0.000003311 -0.000001495 24 6 -0.000002722 -0.000003316 -0.000001643 25 6 -0.000002243 -0.000001952 -0.000001109 26 6 0.000000305 0.000000922 0.000000303 27 6 -0.000000641 -0.000000221 -0.000000092 28 6 -0.000000473 -0.000000029 -0.000000155 29 6 0.000000378 0.000001319 0.000000485 30 6 0.000001289 0.000002392 0.000001140 31 6 0.000001327 0.000002128 0.000000941 32 1 0.000004656 -0.000004628 -0.000000513 33 1 0.000004929 0.000000772 0.000001248 34 1 -0.000000892 -0.000000828 -0.000000457 35 1 0.000000054 0.000003422 0.000001117 36 1 -0.000000210 0.000003000 0.000000920 37 1 -0.000000286 0.000000569 0.000000110 38 1 -0.000001086 -0.000001874 -0.000000819 39 1 -0.000003391 -0.000004415 -0.000002099 40 1 -0.000002625 -0.000001935 -0.000001166 41 1 -0.000001312 -0.000001257 -0.000000664 42 1 0.000000438 0.000001412 0.000000513 43 1 0.000002111 0.000003420 0.000001512 44 1 0.000002879 0.000001652 0.000001121 45 1 0.000002108 -0.000000029 0.000000415 46 1 -0.000003363 0.000001396 -0.000000243 47 1 -0.000003319 0.000003708 0.000000496 48 1 -0.000002691 0.000002739 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000030 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= -1.73D-11 DEPred=-9.27D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.80341229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13344 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00001 0.00001 1.22899 D6 -0.86699 0.00000 0.00000 0.00001 0.00001 -0.86698 D7 -2.94915 -0.00000 0.00000 0.00001 0.00001 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.324396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901557 8.100710 6.703124 2 9 0 -1.707146 11.025973 3.033188 3 9 0 2.316916 9.183276 -0.078960 4 8 0 1.179271 8.317551 4.484325 5 7 0 1.080563 11.284229 4.983510 6 7 0 2.361952 11.070316 5.345141 7 7 0 2.167747 13.017921 4.215780 8 7 0 -0.478477 7.325597 6.511441 9 7 0 3.572282 4.011902 12.032573 10 6 0 2.969797 12.137027 4.863600 11 6 0 0.986139 12.441978 4.309042 12 6 0 0.046433 10.312776 5.238648 13 6 0 0.063906 9.133638 4.236213 14 6 0 -1.255962 8.316075 4.393504 15 6 0 -1.256752 7.085932 3.485363 16 6 0 -1.425136 7.892697 5.822013 17 6 0 -2.169905 7.374476 8.070364 18 6 0 -0.876118 7.028291 7.795050 19 6 0 2.818153 4.523516 11.316119 20 6 0 0.069867 6.386678 8.713198 21 6 0 -0.204442 6.282064 10.080702 22 6 0 0.690309 5.670419 10.936740 23 6 0 1.888759 5.153177 10.434657 24 6 0 2.176254 5.255891 9.071121 25 6 0 1.271755 5.867250 8.223108 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219473 9.178810 1.991256 28 6 0 1.313098 9.636219 0.689995 29 6 0 0.414744 10.538059 0.151301 30 6 0 -0.614916 11.000258 0.959058 31 6 0 -0.705588 10.541003 2.257555 32 1 0 4.028912 12.287464 4.991170 33 1 0 0.050756 12.814639 3.926024 34 1 0 1.005183 7.864200 5.326182 35 1 0 -2.084650 8.969939 4.122700 36 1 0 -2.727074 7.230754 8.979687 37 1 0 -1.118455 6.693149 10.485084 38 1 0 0.472209 5.595958 11.992050 39 1 0 3.102183 4.855643 8.684518 40 1 0 1.487683 5.941761 7.167861 41 1 0 1.940034 8.476319 2.378078 42 1 0 0.523898 10.870654 -0.869995 43 1 0 -1.342564 11.711121 0.596721 44 1 0 -0.908180 10.830494 5.204895 45 1 0 0.196278 9.918742 6.241035 46 1 0 -0.403619 6.452335 3.719991 47 1 0 -2.170070 6.510795 3.625979 48 1 0 -1.192570 7.383737 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380441 3.412004 5.618823 3.010001 0.000000 6 N 6.194126 4.680240 5.743154 3.117283 1.348515 7 N 7.487568 4.514551 5.759474 4.810684 2.185650 8 N 2.551247 5.225003 7.395848 2.800232 4.520613 9 N 9.329093 12.572132 13.229069 9.013388 10.429990 10 C 7.358566 5.143796 5.794807 4.235355 2.076258 11 C 6.300191 3.299493 5.625359 4.132665 1.343207 12 C 3.965926 2.906500 5.891334 2.415212 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789682 2.436926 3.823270 15 C 3.753550 3.991396 5.465744 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299315 17 C 1.712331 6.238648 9.477067 4.996604 5.948142 18 C 2.538659 6.272751 8.765812 4.104597 5.463183 19 C 8.172584 11.461555 12.321219 7.984614 9.424882 20 C 3.975885 7.546082 9.495905 4.779373 6.238436 21 C 4.689343 8.627297 10.862458 6.113698 7.256325 22 C 6.060637 9.843571 11.676115 6.991427 8.191954 23 C 6.749771 10.109501 11.267703 6.776657 8.243663 24 C 6.283675 9.210390 9.958319 5.604145 7.365457 25 C 4.971441 7.900731 9.000706 4.471132 6.314682 26 C 5.202098 2.364523 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934605 30 C 6.828645 2.344278 3.602020 4.779490 4.376242 31 C 5.526336 1.356437 4.054412 3.668097 3.342686 32 H 8.275934 6.190913 6.186527 4.912999 3.114370 33 H 6.216877 2.662086 5.861926 4.670016 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127748 10.550510 6.053836 6.848225 37 H 4.411791 8.640062 11.384266 6.627770 7.495400 38 H 6.754910 10.700274 12.727178 8.017040 9.046886 39 H 7.106425 9.650914 9.805283 5.772696 7.688376 40 H 4.913498 7.290519 7.981945 3.597341 5.786112 41 H 6.502930 4.497980 2.584350 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894441 43 H 7.263173 2.557091 4.498704 5.743642 5.029681 44 H 3.697291 2.322255 6.405755 3.345378 2.051825 45 H 3.621512 3.890921 6.706739 2.572182 2.056182 46 H 4.225626 4.805107 5.412151 2.562962 5.210228 47 H 3.540018 4.577394 6.403262 3.901180 5.932553 48 H 4.648219 3.725874 4.679930 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683944 0.000000 9 N 9.798359 12.007637 7.607373 0.000000 10 C 1.318799 1.356071 6.144577 10.852411 0.000000 11 C 2.201776 1.317803 5.759602 11.722084 2.082169 12 C 2.438614 3.586647 3.289190 9.914134 3.466210 13 C 3.203351 4.417490 2.956324 9.966148 4.225892 14 C 4.645509 5.818996 2.463978 10.009657 5.716441 15 C 5.694656 6.888337 3.133735 10.287081 6.728805 16 C 4.966559 6.461944 1.301183 8.865992 6.184524 17 C 6.451651 8.094536 2.300774 7.744592 7.705957 18 C 5.729320 7.612618 1.376286 6.844229 7.034461 19 C 8.872502 11.090211 6.465630 1.159209 9.981160 20 C 6.207569 8.282587 2.455603 5.378171 7.503033 21 C 7.206890 9.241015 3.728764 4.819448 8.460173 22 C 7.951054 10.066773 4.867129 3.501042 9.159483 23 C 7.819182 10.030277 5.070980 2.586522 8.998860 24 C 6.908324 9.155519 4.228858 3.502371 8.104504 25 C 6.045090 8.245821 2.849542 4.821490 7.312985 26 C 3.636337 4.166631 4.412749 11.318212 4.269690 27 C 4.016416 4.537235 5.171992 11.535194 4.479402 28 C 4.982682 4.959586 6.514441 12.860441 5.139812 29 C 5.572333 5.073729 7.181165 13.918527 5.593814 30 C 5.301356 4.735019 6.659632 13.747453 5.421057 31 C 4.384422 4.269170 5.337224 12.509209 4.779876 32 H 2.094159 2.144465 6.873711 10.875422 1.077325 33 H 3.224622 2.146376 6.090489 12.474192 3.139906 34 H 3.481431 5.398647 1.973873 8.148980 4.725542 35 H 5.067367 5.871770 3.315077 10.915544 6.010558 36 H 7.338279 8.952395 3.340273 7.704739 8.571349 37 H 7.595514 9.492420 4.074236 5.620216 8.828969 38 H 8.815958 10.882590 5.825163 3.481570 9.991913 39 H 7.093767 9.352303 4.862516 3.484590 8.224080 40 H 5.512597 7.697357 2.492323 5.633413 6.774039 41 H 3.963622 4.904605 4.925245 10.761251 4.543018 42 H 6.484306 5.760043 8.249714 14.926868 6.360836 43 H 6.056531 5.208415 7.413729 14.635996 6.081456 44 H 3.281913 3.901860 3.765105 10.638841 4.106363 45 H 2.611301 4.194432 2.693105 8.934768 3.809268 46 H 5.622743 7.068567 2.925813 9.532184 6.708465 47 H 6.654620 7.842653 3.442569 10.482838 7.720390 48 H 5.887555 6.796169 4.133655 11.228707 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056043 4.643747 4.773394 3.903999 4.683945 18 C 6.702854 4.263113 4.240454 3.656937 4.326847 19 C 10.731144 8.839323 8.886179 8.882822 9.191930 20 C 7.543394 5.242833 5.252544 4.913263 5.438670 21 C 8.524909 6.305162 6.508574 6.130833 6.726965 22 C 9.479869 7.377962 7.568575 7.321298 7.830565 23 C 9.563707 7.550771 7.589128 7.509242 7.869083 24 C 8.702506 6.692988 6.547921 6.559340 6.807002 25 C 7.656927 5.492825 5.293724 5.201150 5.506792 26 C 3.283843 2.527463 1.516873 2.516005 3.004834 27 C 4.009344 3.634206 2.525313 3.555683 3.569900 28 C 4.590935 4.769949 3.793248 4.696682 4.574077 29 C 4.608493 5.105634 4.333819 5.071957 5.082032 30 C 3.983004 4.384621 3.832076 4.405813 4.702777 31 C 3.268676 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825300 3.694072 4.707773 5.892524 34 H 4.689455 2.631044 1.919767 2.487339 3.018387 35 H 4.638913 2.755007 2.157771 1.089769 2.154320 36 H 7.922104 5.584494 5.823323 4.937122 5.689500 37 H 8.696082 6.479487 6.811927 6.305565 7.012096 38 H 10.303432 8.248521 8.534336 8.253697 8.807556 39 H 9.009711 7.140864 6.878937 7.027148 7.141829 40 H 7.118792 4.990475 4.561773 4.567495 4.733058 41 H 4.512758 3.891164 2.721137 3.781799 3.657690 42 H 5.431864 6.152619 5.413148 6.115406 6.038541 43 H 4.442785 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135219 45 H 3.274629 1.087427 2.157134 2.844454 4.210681 46 H 6.176911 4.172754 2.770280 2.157228 1.088271 47 H 6.753307 4.687073 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427313 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265298 6.738287 27 C 4.829363 7.190206 6.534543 10.544222 7.368995 28 C 6.072512 8.468568 7.878817 11.887786 8.745108 29 C 6.522275 8.910681 8.509506 12.907528 9.521501 30 C 5.827669 8.132340 7.910469 12.688690 9.048797 31 C 4.498515 6.779371 6.559884 11.431732 7.715897 32 H 7.053433 8.487887 7.718806 10.087112 8.021646 33 H 5.477094 7.190430 7.022128 11.446167 8.014742 34 H 2.480546 4.225109 3.214552 7.094109 3.811792 35 H 2.117327 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812458 6.928049 42 H 7.579573 9.970450 9.581587 13.930224 10.590078 43 H 6.472314 8.680226 8.600140 13.560189 9.809273 44 H 3.046101 4.663360 4.600726 9.539948 5.745630 45 H 2.628578 3.926647 3.452492 7.857428 4.313124 46 H 2.745294 4.784962 4.142595 8.473566 5.016036 47 H 2.699471 4.527528 4.395824 9.379227 5.559903 48 H 3.427650 5.714224 5.375808 10.151161 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055594 9.005371 7.893691 6.682497 27 C 8.709638 9.623435 9.377882 8.150412 7.057275 28 C 10.086558 11.005055 10.741857 9.496083 8.423457 29 C 10.820808 11.836197 11.701157 10.515104 9.365094 30 C 10.277851 11.387051 11.412436 10.324434 9.092508 31 C 8.921397 10.049844 10.130365 9.091870 7.832092 32 H 8.938090 9.501651 9.225500 8.337947 7.698473 33 H 8.978849 10.029908 10.219519 9.387462 8.259660 34 H 5.154784 6.032428 5.850373 4.711608 3.528604 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384476 2.137042 1.079687 41 H 8.291196 9.093161 8.715179 7.431270 6.435698 42 H 11.895520 12.902292 12.741567 11.536101 10.405665 43 H 10.987077 12.146549 12.256959 11.219070 9.957272 44 H 6.704995 7.876268 8.210067 7.452358 6.204476 45 H 5.303682 6.351532 6.569746 5.802747 4.636793 46 H 6.366106 7.340949 7.213150 6.059853 4.840172 47 H 6.751256 7.895266 8.042096 7.079187 5.778746 48 H 7.782357 8.869575 8.853188 7.735881 6.466292 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153516 5.153267 5.736275 6.288637 6.283308 33 H 3.376221 4.281178 4.708264 4.423103 3.540902 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235174 8.258833 9.530385 9.937287 9.110480 37 H 8.322767 9.153662 10.512748 11.131985 10.466609 38 H 10.034775 10.649465 12.031926 12.830861 12.333499 39 H 8.112812 8.187436 9.485100 10.598489 10.547788 40 H 5.856734 6.111273 7.459373 8.456315 8.280008 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996693 4.612984 5.524558 5.913840 5.448509 48 H 2.664248 3.040053 3.796812 4.215796 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739186 0.000000 33 H 2.919806 4.151888 0.000000 34 H 4.416841 5.368467 5.232421 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760877 9.333913 8.027180 5.261092 5.198827 37 H 9.092231 9.379491 9.047705 5.700479 6.826217 38 H 10.981851 10.316914 10.832717 7.061358 8.935768 39 H 9.387666 8.350545 9.762176 4.972649 8.039953 40 H 7.076338 7.173826 7.733739 2.705616 5.586092 41 H 3.358089 5.071142 4.978608 3.152769 4.414232 42 H 3.376666 6.974649 5.196609 6.903840 5.945102 43 H 2.129151 6.963914 3.774036 6.532879 4.527393 44 H 2.968444 5.152021 2.547921 3.531936 2.452935 45 H 4.131426 4.675691 3.710347 2.390069 3.254259 46 H 4.352828 7.437201 6.381836 2.560846 3.053911 47 H 4.501096 8.582600 6.690333 3.847678 2.510263 48 H 3.199827 7.603755 5.766090 3.659097 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846332 10.142950 7.364174 5.437887 42 H 10.992448 12.210106 13.901701 11.580873 9.477868 43 H 9.605450 11.090986 13.059178 11.496338 9.191065 44 H 5.524089 6.711351 8.681666 7.993099 5.787323 45 H 4.824052 5.490439 7.199775 6.328496 4.282885 46 H 5.802481 6.807016 8.362261 6.283836 3.965541 47 H 5.430542 6.941647 8.820981 7.491662 5.123269 48 H 6.718710 8.074662 9.859140 7.989105 5.622492 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181937 6.118737 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650570 4.327993 47 H 4.723716 6.817596 6.074912 4.769187 4.904307 48 H 3.318255 5.105215 4.706135 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190597464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792170365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000015 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2496 1945. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000131 0.000003666 0.000001126 2 9 0.000002217 0.000003273 0.000001480 3 9 -0.000001324 -0.000001127 -0.000000700 4 8 -0.000000767 -0.000000820 -0.000000441 5 7 0.000003764 -0.000000734 0.000000029 6 7 0.000003182 -0.000002456 0.000000128 7 7 0.000005397 -0.000001959 0.000000260 8 7 -0.000001196 0.000000743 0.000000085 9 7 -0.000003142 -0.000005842 -0.000002489 10 6 0.000004348 -0.000003560 -0.000000187 11 6 0.000004335 -0.000000259 0.000001209 12 6 0.000002113 0.000000192 0.000000522 13 6 0.000000380 0.000000685 0.000000141 14 6 -0.000000818 0.000002212 0.000000614 15 6 -0.000002570 0.000002608 0.000000332 16 6 -0.000000396 0.000002232 0.000000574 17 6 -0.000000365 0.000002625 0.000000699 18 6 -0.000000941 0.000000875 0.000000040 19 6 -0.000002670 -0.000004785 -0.000002073 20 6 -0.000001347 -0.000000524 -0.000000464 21 6 -0.000001011 -0.000000523 -0.000000483 22 6 -0.000001256 -0.000001964 -0.000000915 23 6 -0.000002413 -0.000003228 -0.000001574 24 6 -0.000002665 -0.000003355 -0.000001443 25 6 -0.000002418 -0.000001828 -0.000001030 26 6 0.000000337 0.000000860 0.000000379 27 6 -0.000000541 -0.000000179 -0.000000322 28 6 -0.000000666 -0.000000015 0.000000206 29 6 0.000000425 0.000001288 0.000000421 30 6 0.000001406 0.000002386 0.000000891 31 6 0.000001273 0.000002182 0.000001139 32 1 0.000004629 -0.000004590 -0.000000558 33 1 0.000004817 0.000000679 0.000001200 34 1 -0.000000888 -0.000000839 -0.000000396 35 1 0.000000017 0.000003512 0.000001117 36 1 -0.000000222 0.000003075 0.000000915 37 1 -0.000000324 0.000000550 0.000000118 38 1 -0.000001085 -0.000001892 -0.000000839 39 1 -0.000003431 -0.000004379 -0.000002078 40 1 -0.000002625 -0.000001918 -0.000001140 41 1 -0.000001311 -0.000001267 -0.000000721 42 1 0.000000398 0.000001419 0.000000559 43 1 0.000002104 0.000003434 0.000001514 44 1 0.000002806 0.000001702 0.000001075 45 1 0.000002114 0.000000017 0.000000454 46 1 -0.000003409 0.000001394 -0.000000241 47 1 -0.000003390 0.000003646 0.000000487 48 1 -0.000002737 0.000002788 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005842 RMS 0.000002043 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 0.000000058 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= -2.23D-11 DEPred=-1.32D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.31147326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.895226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901581 8.100647 6.703098 2 9 0 -1.707125 11.025997 3.033219 3 9 0 2.316884 9.183277 -0.078984 4 8 0 1.179262 8.317512 4.484299 5 7 0 1.080596 11.284198 4.983506 6 7 0 2.361995 11.070257 5.345086 7 7 0 2.167774 13.017898 4.215790 8 7 0 -0.478477 7.325602 6.511441 9 7 0 3.572295 4.011988 12.032618 10 6 0 2.969837 12.136973 4.863552 11 6 0 0.986161 12.441970 4.309081 12 6 0 0.046462 10.312750 5.238652 13 6 0 0.063909 9.133621 4.236206 14 6 0 -1.255970 8.316076 4.393501 15 6 0 -1.256789 7.085944 3.485347 16 6 0 -1.425141 7.892685 5.822007 17 6 0 -2.169927 7.374422 8.070342 18 6 0 -0.876127 7.028274 7.795043 19 6 0 2.818163 4.523582 11.316153 20 6 0 0.069863 6.386681 8.713200 21 6 0 -0.204482 6.282014 10.080693 22 6 0 0.690273 5.670389 10.936741 23 6 0 1.888764 5.153221 10.434679 24 6 0 2.176294 5.255987 9.071156 25 6 0 1.271790 5.867325 8.223132 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219457 9.178801 1.991240 28 6 0 1.313078 9.636225 0.689984 29 6 0 0.414733 10.538085 0.151308 30 6 0 -0.614913 11.000289 0.959080 31 6 0 -0.705581 10.541021 2.257572 32 1 0 4.028958 12.287392 4.991086 33 1 0 0.050769 12.814654 3.926108 34 1 0 1.005181 7.864172 5.326163 35 1 0 -2.084650 8.969956 4.122712 36 1 0 -2.727104 7.230684 8.979657 37 1 0 -1.118529 6.693040 10.485059 38 1 0 0.472145 5.595888 11.992041 39 1 0 3.102255 4.855796 8.684568 40 1 0 1.487747 5.941875 7.167894 41 1 0 1.940011 8.476295 2.378047 42 1 0 0.523883 10.870690 -0.869985 43 1 0 -1.342553 11.711168 0.596757 44 1 0 -0.908147 10.830478 5.204917 45 1 0 0.196318 9.918707 6.241035 46 1 0 -0.403663 6.452330 3.719958 47 1 0 -2.170114 6.510818 3.625965 48 1 0 -1.192614 7.383760 2.440335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842769 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650094 4.215774 4.781975 0.000000 5 N 5.380495 3.411990 5.618815 3.010011 0.000000 6 N 6.194191 4.680216 5.743106 3.117277 1.348515 7 N 7.487618 4.514531 5.759482 4.810705 2.185649 8 N 2.551247 5.224991 7.395857 2.800230 4.520594 9 N 9.329093 12.572103 13.229104 9.013394 10.429936 10 C 7.358627 5.143769 5.794767 4.235360 2.076257 11 C 6.300233 3.299484 5.625391 4.132692 1.343207 12 C 3.965975 2.906497 5.891331 2.415214 1.441612 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436924 3.823270 15 C 3.753517 3.991396 5.465748 2.906718 5.033209 16 C 1.731891 4.204105 7.105636 2.958522 4.299321 17 C 1.712331 6.238654 9.477075 4.996618 5.948177 18 C 2.538659 6.272744 8.765823 4.104605 5.463185 19 C 8.172585 11.461528 12.321249 7.984619 9.424833 20 C 3.975885 7.546067 9.495923 4.779381 6.238419 21 C 4.689340 8.627294 10.862488 6.113724 7.256347 22 C 6.060635 9.843562 11.676148 6.991450 8.191959 23 C 6.749772 10.109477 11.267730 6.776663 8.243621 24 C 6.283678 9.210355 9.958335 5.604130 7.365375 25 C 4.971444 7.900698 9.000716 4.471113 6.314605 26 C 5.202111 2.364523 3.614915 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604801 29 C 7.737247 3.611890 2.346640 4.928514 4.934592 30 C 6.828654 2.344278 3.602020 4.779490 4.376228 31 C 5.526349 1.356436 4.054412 3.668096 3.342672 32 H 8.276001 6.190881 6.186464 4.912998 3.114369 33 H 6.216905 2.662093 5.861991 4.670049 2.126249 34 H 4.149055 4.755138 5.716311 0.971883 3.437976 35 H 2.842792 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127755 10.550517 6.053853 6.848268 37 H 4.411787 8.640075 11.384303 6.627811 7.495463 38 H 6.754907 10.700271 12.727218 8.017073 9.046913 39 H 7.106428 9.650869 9.805292 5.772664 7.688258 40 H 4.913505 7.290476 7.981942 3.597291 5.785994 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967964 5.894428 43 H 7.263183 2.557092 4.498704 5.743642 5.029665 44 H 3.697336 2.322255 6.405756 3.345379 2.051825 45 H 3.621576 3.890921 6.706735 2.572183 2.056184 46 H 4.225597 4.805107 5.412153 2.562961 5.210233 47 H 3.539965 4.577396 6.403268 3.901179 5.932554 48 H 4.648187 3.725872 4.679937 3.267334 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683928 0.000000 9 N 9.798319 12.007577 7.607377 0.000000 10 C 1.318799 1.356072 6.144566 10.852366 0.000000 11 C 2.201777 1.317803 5.759581 11.722018 2.082169 12 C 2.438614 3.586648 3.289165 9.914085 3.466210 13 C 3.203338 4.417497 2.956317 9.966140 4.225885 14 C 4.645502 5.818998 2.463982 10.009667 5.716436 15 C 5.694645 6.888343 3.133760 10.287133 6.728797 16 C 4.966570 6.461949 1.301183 8.865995 6.184533 17 C 6.451708 8.094569 2.300774 7.744592 7.706009 18 C 5.729341 7.612621 1.376286 6.844230 7.034478 19 C 8.872467 11.090157 6.465633 1.159209 9.981121 20 C 6.207571 8.282571 2.455604 5.378172 7.503033 21 C 7.206944 9.241040 3.728767 4.819448 8.460224 22 C 7.951089 10.066781 4.867133 3.501041 9.159516 23 C 7.819157 10.030233 5.070983 2.586522 8.998831 24 C 6.908242 9.155431 4.228860 3.502372 8.104419 25 C 6.045014 8.245743 2.849542 4.821492 7.312908 26 C 3.636305 4.166634 4.412746 11.318211 4.269666 27 C 4.016376 4.537245 5.171996 11.535210 4.479373 28 C 4.982635 4.959589 6.514446 12.860460 5.139772 29 C 5.572286 5.073721 7.181167 13.918537 5.593768 30 C 5.301314 4.735003 6.659629 13.747448 5.421013 31 C 4.384387 4.269158 5.337218 12.509197 4.779842 32 H 2.094159 2.144465 6.873704 10.875386 1.077325 33 H 3.224622 2.146377 6.090463 12.474117 3.139906 34 H 3.481419 5.398653 1.973875 8.148984 4.725538 35 H 5.067358 5.871764 3.315075 10.915544 6.010547 36 H 7.338348 8.952436 3.340273 7.704739 8.571413 37 H 7.595617 9.492490 4.074241 5.620214 8.829071 38 H 8.816023 10.882623 5.825167 3.481568 9.991978 39 H 7.093634 9.352174 4.862516 3.484593 8.223943 40 H 5.512462 7.697237 2.492321 5.633413 6.773907 41 H 3.963588 4.904625 4.925254 10.761279 4.542999 42 H 6.484257 5.760034 8.249717 14.926881 6.360787 43 H 6.056490 5.208392 7.413724 14.635984 6.081411 44 H 3.281915 3.901855 3.765073 10.638781 4.106363 45 H 2.611312 4.194431 2.693076 8.934707 3.809275 46 H 5.622735 7.068580 2.925847 9.532252 6.708463 47 H 6.654613 7.842657 3.442598 10.482901 7.720384 48 H 5.887536 6.796173 4.133676 11.228762 6.766905 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435264 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864843 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891822 2.504387 1.499503 2.477731 17 C 7.056063 4.643772 4.773406 3.903997 4.683933 18 C 6.702847 4.263108 4.240457 3.656939 4.326859 19 C 10.731084 8.839277 8.886171 8.882831 9.191978 20 C 7.543367 5.242809 5.252541 4.913267 5.438696 21 C 8.524916 6.305169 6.508588 6.130839 6.726978 22 C 9.479859 7.377955 7.568585 7.321305 7.830589 23 C 9.563655 7.550729 7.589121 7.509250 7.869126 24 C 8.702421 6.692916 6.547897 6.559347 6.807060 25 C 7.656849 5.492755 5.293699 5.201156 5.506846 26 C 3.283864 2.527461 1.516873 2.516005 3.004835 27 C 4.009375 3.634205 2.525313 3.555684 3.569902 28 C 4.590963 4.769946 3.793247 4.696683 4.574080 29 C 4.608513 5.105631 4.333819 5.071959 5.082035 30 C 3.983013 4.384617 3.832076 4.405815 4.702779 31 C 3.268683 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122278 6.637690 7.567129 33 H 1.077275 2.825299 3.694096 4.707784 5.892547 34 H 4.689462 2.631034 1.919766 2.487344 3.018402 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922129 5.584525 5.823337 4.937119 5.689484 37 H 8.696127 6.479529 6.811958 6.305571 7.012094 38 H 10.303443 8.248531 8.534354 8.253704 8.807572 39 H 9.009594 7.140767 6.878900 7.027156 7.141899 40 H 7.118682 4.990373 4.561727 4.567501 4.733131 41 H 4.512794 3.891165 2.721138 3.781801 3.657693 42 H 5.431883 6.152615 5.413148 6.115407 6.038544 43 H 4.442785 5.043027 4.676267 5.094056 5.453806 44 H 2.643451 1.086489 2.182342 2.664881 4.135216 45 H 3.274623 1.087427 2.157135 2.844459 4.210687 46 H 6.176930 4.172756 2.770280 2.157229 1.088271 47 H 6.753317 4.687073 3.498906 2.164192 1.088442 48 H 5.815906 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016262 2.496439 3.708750 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709945 1.398044 26 C 3.835227 6.192208 5.724859 10.265296 6.738288 27 C 4.829365 7.190215 6.534552 10.544237 7.369006 28 C 6.072514 8.468575 7.878825 11.887803 8.745119 29 C 6.522277 8.910686 8.509511 12.907536 9.521506 30 C 5.827670 8.132345 7.910470 12.688685 9.048794 31 C 4.498516 6.779377 6.559882 11.431720 7.715891 32 H 7.053444 8.487949 7.718832 10.087083 8.021656 33 H 5.477091 7.190431 7.022108 11.446096 8.014703 34 H 2.480552 4.225126 3.214563 7.094112 3.811800 35 H 2.117326 4.258731 4.326277 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720400 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755261 4.030532 2.676094 4.581443 2.143879 41 H 4.850331 7.106894 6.274651 9.812484 6.928066 42 H 7.579575 9.970454 9.581592 13.930236 10.590085 43 H 6.472315 8.680230 8.600138 13.560177 9.809267 44 H 3.046097 4.663375 4.600710 9.539891 5.745596 45 H 2.628588 3.926686 3.452489 7.857370 4.313096 46 H 2.745296 4.784955 4.142614 8.473631 5.016074 47 H 2.699470 4.527505 4.395836 9.379286 5.559934 48 H 3.427649 5.714211 5.375819 10.151212 6.475866 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015844 9.055606 9.005370 7.893676 6.682480 27 C 8.709662 9.623459 9.377896 8.150412 7.057272 28 C 10.086581 11.005079 10.741872 9.496087 8.423457 29 C 10.820824 11.836213 11.701164 10.515100 9.365089 30 C 10.277860 11.387057 11.412432 10.324419 9.092493 31 C 8.921404 10.049847 10.130355 9.091848 7.832071 32 H 8.938158 9.501703 9.225483 8.337865 7.698400 33 H 8.978834 10.029878 10.219456 9.387376 8.259582 34 H 5.154810 6.032448 5.850377 4.711593 3.528585 35 H 6.801294 8.063395 8.378331 7.512411 6.140477 36 H 2.911336 4.235937 5.266800 5.286881 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291229 9.093195 8.715204 7.431280 6.435702 42 H 11.895537 12.902309 12.741577 11.536101 10.405662 43 H 10.987081 12.146549 12.256949 11.219050 9.957253 44 H 6.704987 7.876246 8.210016 7.452283 6.204404 45 H 5.303692 6.351523 6.569694 5.802659 4.636706 46 H 6.366131 7.340987 7.213209 6.059929 4.840243 47 H 6.751264 7.895288 8.042148 7.079263 5.778817 48 H 7.782372 8.869600 8.853233 7.735938 6.466344 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153482 5.153223 5.736215 6.288573 6.283251 33 H 3.376266 4.281235 4.708326 4.423161 3.540948 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036205 36 H 7.235184 8.258843 9.530392 9.937293 9.110485 37 H 8.322795 9.153696 10.512780 11.132011 10.466629 38 H 10.034794 10.649496 12.031957 12.830883 12.333511 39 H 8.112785 8.187426 9.485095 10.598477 10.547763 40 H 5.856702 6.111253 7.459360 8.456298 8.279982 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324567 47 H 3.996695 4.612988 5.524562 5.913844 5.448512 48 H 2.664250 3.040057 3.796817 4.215800 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739143 0.000000 33 H 2.919843 4.151888 0.000000 34 H 4.416840 5.368462 5.232431 0.000000 35 H 2.801575 7.009684 4.402314 3.495442 0.000000 36 H 7.760883 9.333990 8.027183 5.261110 5.198821 37 H 9.092251 9.379613 9.047722 5.700518 6.826215 38 H 10.981861 10.317002 10.832702 7.061386 8.935765 39 H 9.387634 8.350402 9.762066 4.972618 8.039952 40 H 7.076305 7.173690 7.733639 2.705562 5.586093 41 H 3.358090 5.071108 4.978664 3.152775 4.414234 42 H 3.376667 6.974579 5.196666 6.903843 5.945103 43 H 2.129151 6.963856 3.774070 6.532879 4.527395 44 H 2.968444 5.152022 2.547907 3.531925 2.452931 45 H 4.131425 4.675701 3.710335 2.390055 3.254264 46 H 4.352829 7.437193 6.381863 2.560866 3.053911 47 H 4.501099 8.582591 6.690348 3.847693 2.510263 48 H 3.199828 7.603733 5.766120 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267776 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301475 4.942899 4.290057 0.000000 40 H 4.765342 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846373 10.142991 7.364172 5.437873 42 H 10.992452 12.210131 13.901724 11.580865 9.477856 43 H 9.605453 11.091002 13.059184 11.496309 9.191038 44 H 5.524109 6.711375 8.681658 7.993004 5.787229 45 H 4.824097 5.490491 7.199786 6.328380 4.282761 46 H 5.802470 6.807024 8.362290 6.283927 3.965635 47 H 5.430512 6.941629 8.820990 7.491758 5.123368 48 H 6.718692 8.074662 9.859158 7.989177 5.622560 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241535 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374902 6.438153 6.187994 4.650568 4.327999 47 H 4.723720 6.817600 6.074915 4.769184 4.904314 48 H 3.318260 5.105219 4.706136 4.427607 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191283814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792856783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000029 -0.000023 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000004058 0.000001319 2 9 0.000002207 0.000003252 0.000001513 3 9 -0.000001541 -0.000001060 -0.000000554 4 8 -0.000000540 -0.000000843 -0.000000357 5 7 0.000002845 -0.000001006 0.000000895 6 7 0.000003292 -0.000002707 -0.000000524 7 7 0.000005152 -0.000002123 0.000000592 8 7 -0.000001020 0.000000772 -0.000000018 9 7 -0.000003049 -0.000005943 -0.000002510 10 6 0.000004448 -0.000002812 -0.000000022 11 6 0.000004828 -0.000000861 0.000000198 12 6 0.000002279 0.000000702 0.000000673 13 6 0.000000189 0.000000676 0.000000453 14 6 -0.000000545 0.000002448 0.000000573 15 6 -0.000002745 0.000002494 0.000000200 16 6 -0.000000971 0.000002066 0.000000566 17 6 -0.000000417 0.000002410 0.000000737 18 6 -0.000001002 0.000001049 0.000000168 19 6 -0.000002921 -0.000004582 -0.000002122 20 6 -0.000001493 -0.000000481 -0.000000474 21 6 -0.000000945 -0.000000518 -0.000000196 22 6 -0.000001569 -0.000001814 -0.000000881 23 6 -0.000002139 -0.000003392 -0.000001423 24 6 -0.000002816 -0.000003263 -0.000001757 25 6 -0.000002107 -0.000002060 -0.000001129 26 6 0.000000333 0.000000899 0.000000343 27 6 -0.000000592 -0.000000293 -0.000000068 28 6 -0.000000390 0.000000031 -0.000000500 29 6 0.000000432 0.000001259 0.000000592 30 6 0.000001296 0.000002395 0.000001175 31 6 0.000001297 0.000002166 0.000000718 32 1 0.000004654 -0.000004662 -0.000000495 33 1 0.000004959 0.000000867 0.000001273 34 1 -0.000000919 -0.000000813 -0.000000506 35 1 0.000000021 0.000003408 0.000001088 36 1 -0.000000223 0.000002949 0.000000915 37 1 -0.000000268 0.000000567 0.000000117 38 1 -0.000001097 -0.000001863 -0.000000819 39 1 -0.000003363 -0.000004425 -0.000002114 40 1 -0.000002615 -0.000001947 -0.000001145 41 1 -0.000001332 -0.000001244 -0.000000606 42 1 0.000000453 0.000001397 0.000000528 43 1 0.000002101 0.000003419 0.000001524 44 1 0.000002936 0.000001612 0.000001155 45 1 0.000002114 -0.000000071 0.000000366 46 1 -0.000003339 0.000001425 -0.000000237 47 1 -0.000003278 0.000003754 0.000000513 48 1 -0.000002659 0.000002709 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005943 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000075 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= 3.82D-11 DEPred=-2.90D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.13207677D-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: 0.37859 0.62141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 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-0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 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 0.000034 0.000004 NO Predicted change in Energy=-4.658594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901566 8.100686 6.703114 2 9 0 -1.707138 11.025982 3.033199 3 9 0 2.316905 9.183277 -0.078969 4 8 0 1.179267 8.317536 4.484315 5 7 0 1.080576 11.284217 4.983509 6 7 0 2.361968 11.070293 5.345121 7 7 0 2.167758 13.017912 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572287 4.011934 12.032590 10 6 0 2.969812 12.137006 4.863582 11 6 0 0.986148 12.441975 4.309057 12 6 0 0.046443 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256766 7.085937 3.485357 16 6 0 -1.425138 7.892692 5.822011 17 6 0 -2.169913 7.374455 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818157 4.523541 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204457 6.282046 10.080698 22 6 0 0.690296 5.670408 10.936740 23 6 0 1.888761 5.153194 10.434665 24 6 0 2.176269 5.255927 9.071134 25 6 0 1.271768 5.867278 8.223117 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219467 9.178807 1.991250 28 6 0 1.313091 9.636221 0.689991 29 6 0 0.414739 10.538068 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705585 10.541010 2.257562 32 1 0 4.028929 12.287436 4.991139 33 1 0 0.050761 12.814645 3.926055 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969946 4.122704 36 1 0 -2.727085 7.230728 8.979676 37 1 0 -1.118483 6.693108 10.485074 38 1 0 0.472185 5.595932 11.992047 39 1 0 3.102210 4.855701 8.684537 40 1 0 1.487707 5.941804 7.167873 41 1 0 1.940025 8.476310 2.378066 42 1 0 0.523892 10.870667 -0.869991 43 1 0 -1.342560 11.711138 0.596734 44 1 0 -0.908168 10.830488 5.204903 45 1 0 0.196292 9.918729 6.241035 46 1 0 -0.403635 6.452333 3.719978 47 1 0 -2.170087 6.510803 3.625974 48 1 0 -1.192587 7.383746 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842756 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380461 3.411999 5.618820 3.010005 0.000000 6 N 6.194150 4.680232 5.743136 3.117281 1.348515 7 N 7.487587 4.514544 5.759476 4.810691 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520606 9 N 9.329093 12.572121 13.229082 9.013391 10.429970 10 C 7.358589 5.143787 5.794792 4.235356 2.076258 11 C 6.300208 3.299490 5.625370 4.132675 1.343207 12 C 3.965944 2.906499 5.891333 2.415213 1.441611 13 C 3.993322 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753537 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996609 5.948155 18 C 2.538659 6.272748 8.765816 4.104600 5.463183 19 C 8.172584 11.461545 12.321230 7.984616 9.424864 20 C 3.975885 7.546076 9.495912 4.779376 6.238429 21 C 4.689342 8.627296 10.862469 6.113708 7.256333 22 C 6.060636 9.843568 11.676127 6.991436 8.191956 23 C 6.749771 10.109492 11.267714 6.776659 8.243647 24 C 6.283676 9.210377 9.958325 5.604139 7.365427 25 C 4.971442 7.900719 9.000710 4.471125 6.314653 26 C 5.202103 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526341 1.356436 4.054412 3.668097 3.342681 32 H 8.275959 6.190902 6.186504 4.912998 3.114369 33 H 6.216888 2.662089 5.861950 4.670028 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053842 6.848241 37 H 4.411789 8.640067 11.384280 6.627785 7.495423 38 H 6.754909 10.700273 12.727193 8.017052 9.046896 39 H 7.106426 9.650897 9.805287 5.772684 7.688331 40 H 4.913501 7.290503 7.981944 3.597322 5.786068 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263177 2.557091 4.498704 5.743642 5.029676 44 H 3.697309 2.322255 6.405755 3.345379 2.051825 45 H 3.621536 3.890921 6.706738 2.572182 2.056183 46 H 4.225615 4.805107 5.412152 2.562962 5.210230 47 H 3.539997 4.577395 6.403265 3.901180 5.932553 48 H 4.648207 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798344 12.007614 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852393 0.000000 11 C 2.201777 1.317803 5.759594 11.722059 2.082169 12 C 2.438614 3.586647 3.289181 9.914116 3.466210 13 C 3.203346 4.417492 2.956322 9.966145 4.225889 14 C 4.645507 5.818997 2.463979 10.009660 5.716439 15 C 5.694652 6.888339 3.133745 10.287101 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184527 17 C 6.451672 8.094549 2.300774 7.744592 7.705976 18 C 5.729327 7.612619 1.376286 6.844229 7.034467 19 C 8.872488 11.090190 6.465631 1.159209 9.981145 20 C 6.207569 8.282580 2.455603 5.378171 7.503032 21 C 7.206909 9.241024 3.728765 4.819448 8.460192 22 C 7.951066 10.066776 4.867131 3.501042 9.159494 23 C 7.819172 10.030260 5.070981 2.586522 8.998848 24 C 6.908293 9.155485 4.228859 3.502371 8.104471 25 C 6.045061 8.245792 2.849542 4.821491 7.312955 26 C 3.636325 4.166632 4.412748 11.318212 4.269681 27 C 4.016401 4.537238 5.171994 11.535200 4.479391 28 C 4.982664 4.959587 6.514443 12.860448 5.139797 29 C 5.572316 5.073726 7.181166 13.918531 5.593797 30 C 5.301341 4.735014 6.659631 13.747451 5.421041 31 C 4.384410 4.269166 5.337222 12.509205 4.779864 32 H 2.094159 2.144465 6.873708 10.875408 1.077325 33 H 3.224622 2.146377 6.090479 12.474164 3.139906 34 H 3.481426 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010554 36 H 7.338304 8.952410 3.340273 7.704739 8.571373 37 H 7.595552 9.492446 4.074238 5.620215 8.829007 38 H 8.815982 10.882602 5.825165 3.481569 9.991937 39 H 7.093717 9.352254 4.862516 3.484591 8.224028 40 H 5.512545 7.697311 2.492322 5.633413 6.773988 41 H 3.963610 4.904612 4.925249 10.761262 4.543011 42 H 6.484289 5.760040 8.249715 14.926873 6.360818 43 H 6.056516 5.208407 7.413727 14.635992 6.081440 44 H 3.281914 3.901858 3.765093 10.638819 4.106363 45 H 2.611305 4.194431 2.693094 8.934745 3.809271 46 H 5.622740 7.068572 2.925826 9.532210 6.708464 47 H 6.654618 7.842655 3.442580 10.482862 7.720388 48 H 5.887548 6.796170 4.133663 11.228728 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056050 4.643756 4.773398 3.903998 4.683940 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731121 8.839306 8.886176 8.882825 9.191948 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524911 6.305165 6.508579 6.130836 6.726970 22 C 9.479865 7.377959 7.568579 7.321301 7.830574 23 C 9.563687 7.550755 7.589125 7.509245 7.869099 24 C 8.702474 6.692961 6.547912 6.559343 6.807024 25 C 7.656897 5.492798 5.293715 5.201153 5.506813 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555684 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825299 3.694080 4.707777 5.892533 34 H 4.689457 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922113 5.584506 5.823328 4.937121 5.689494 37 H 8.696099 6.479503 6.811939 6.305567 7.012095 38 H 10.303436 8.248525 8.534343 8.253699 8.807562 39 H 9.009667 7.140828 6.878923 7.027151 7.141855 40 H 7.118751 4.990437 4.561756 4.567497 4.733086 41 H 4.512771 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534547 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688688 9.048796 31 C 4.498515 6.779373 6.559883 11.431727 7.715895 32 H 7.053437 8.487910 7.718815 10.087100 8.021648 33 H 5.477093 7.190430 7.022121 11.446140 8.014727 34 H 2.480549 4.225116 3.214556 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274643 9.812468 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680228 8.600139 13.560185 9.809271 44 H 3.046100 4.663366 4.600720 9.539927 5.745618 45 H 2.628582 3.926662 3.452491 7.857407 4.313114 46 H 2.745294 4.784959 4.142602 8.473591 5.016051 47 H 2.699471 4.527519 4.395829 9.379250 5.559915 48 H 3.427649 5.714219 5.375812 10.151180 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015834 9.055599 9.005371 7.893686 6.682490 27 C 8.709647 9.623444 9.377887 8.150412 7.057274 28 C 10.086567 11.005064 10.741863 9.496085 8.423457 29 C 10.820814 11.836203 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412435 10.324429 9.092503 31 C 8.921400 10.049845 10.130361 9.091862 7.832084 32 H 8.938115 9.501669 9.225493 8.337915 7.698445 33 H 8.978843 10.029897 10.219495 9.387430 8.259631 34 H 5.154794 6.032435 5.850375 4.711603 3.528597 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291209 9.093174 8.715189 7.431274 6.435700 42 H 11.895526 12.902298 12.741571 11.536102 10.405664 43 H 10.987079 12.146549 12.256955 11.219062 9.957265 44 H 6.704992 7.876260 8.210049 7.452330 6.204449 45 H 5.303685 6.351529 6.569727 5.802714 4.636761 46 H 6.366116 7.340964 7.213173 6.059882 4.840199 47 H 6.751260 7.895275 8.042116 7.079216 5.778773 48 H 7.782363 8.869585 8.853205 7.735903 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153504 5.153250 5.736253 6.288614 6.283287 33 H 3.376237 4.281199 4.708287 4.423124 3.540919 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258836 9.530388 9.937289 9.110482 37 H 8.322777 9.153675 10.512760 11.131995 10.466616 38 H 10.034782 10.649477 12.031938 12.830869 12.333504 39 H 8.112802 8.187433 9.485098 10.598484 10.547779 40 H 5.856722 6.111265 7.459368 8.456309 8.279999 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919820 4.151888 0.000000 34 H 4.416840 5.368464 5.232424 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760879 9.333941 8.027182 5.261099 5.198824 37 H 9.092238 9.379536 9.047711 5.700494 6.826216 38 H 10.981855 10.316946 10.832711 7.061369 8.935766 39 H 9.387654 8.350491 9.762135 4.972638 8.039953 40 H 7.076326 7.173774 7.733701 2.705596 5.586093 41 H 3.358089 5.071129 4.978628 3.152771 4.414233 42 H 3.376666 6.974623 5.196630 6.903841 5.945103 43 H 2.129151 6.963893 3.774049 6.532880 4.527394 44 H 2.968444 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710343 2.390064 3.254261 46 H 4.352828 7.437198 6.381846 2.560854 3.053911 47 H 4.501097 8.582597 6.690339 3.847684 2.510263 48 H 3.199827 7.603747 5.766101 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267788 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846347 10.142966 7.364174 5.437882 42 H 10.992450 12.210115 13.901710 11.580870 9.477864 43 H 9.605451 11.090992 13.059180 11.496328 9.191055 44 H 5.524097 6.711361 8.681663 7.993064 5.787288 45 H 4.824069 5.490458 7.199779 6.328453 4.282839 46 H 5.802477 6.807019 8.362272 6.283871 3.965577 47 H 5.430531 6.941640 8.820984 7.491698 5.123307 48 H 6.718703 8.074662 9.859147 7.989133 5.622518 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904310 48 H 3.318257 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190784143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792357074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000017 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2255 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3363 2989. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000046 0.000003825 0.000001216 2 9 0.000002221 0.000003264 0.000001490 3 9 -0.000001421 -0.000001096 -0.000000642 4 8 -0.000000663 -0.000000806 -0.000000410 5 7 0.000003461 -0.000000823 0.000000416 6 7 0.000003227 -0.000002560 -0.000000193 7 7 0.000005273 -0.000002020 0.000000438 8 7 -0.000001118 0.000000790 0.000000022 9 7 -0.000003129 -0.000005855 -0.000002520 10 6 0.000004369 -0.000003294 -0.000000116 11 6 0.000004537 -0.000000497 0.000000761 12 6 0.000002210 0.000000419 0.000000587 13 6 0.000000279 0.000000604 0.000000245 14 6 -0.000000718 0.000002326 0.000000606 15 6 -0.000002657 0.000002576 0.000000286 16 6 -0.000000623 0.000002137 0.000000571 17 6 -0.000000447 0.000002533 0.000000723 18 6 -0.000000938 0.000000950 0.000000064 19 6 -0.000002699 -0.000004760 -0.000002017 20 6 -0.000001409 -0.000000519 -0.000000418 21 6 -0.000001017 -0.000000509 -0.000000395 22 6 -0.000001445 -0.000001885 -0.000000896 23 6 -0.000002278 -0.000003299 -0.000001553 24 6 -0.000002709 -0.000003308 -0.000001597 25 6 -0.000002293 -0.000001911 -0.000001081 26 6 0.000000394 0.000000855 0.000000340 27 6 -0.000000561 -0.000000231 -0.000000221 28 6 -0.000000515 -0.000000045 -0.000000036 29 6 0.000000427 0.000001288 0.000000473 30 6 0.000001339 0.000002417 0.000000997 31 6 0.000001225 0.000002204 0.000000994 32 1 0.000004642 -0.000004618 -0.000000535 33 1 0.000004863 0.000000766 0.000001237 34 1 -0.000000910 -0.000000837 -0.000000430 35 1 0.000000025 0.000003470 0.000001102 36 1 -0.000000222 0.000003019 0.000000915 37 1 -0.000000293 0.000000541 0.000000116 38 1 -0.000001096 -0.000001892 -0.000000801 39 1 -0.000003391 -0.000004391 -0.000002091 40 1 -0.000002615 -0.000001922 -0.000001146 41 1 -0.000001338 -0.000001246 -0.000000679 42 1 0.000000424 0.000001418 0.000000528 43 1 0.000002106 0.000003428 0.000001523 44 1 0.000002822 0.000001678 0.000001102 45 1 0.000002114 -0.000000035 0.000000443 46 1 -0.000003368 0.000001399 -0.000000237 47 1 -0.000003337 0.000003695 0.000000498 48 1 -0.000002703 0.000002756 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 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= -5.00D-12 DEPred=-4.66D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.32923452D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77386 0.22614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 -0.00000 0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 -0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 -0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 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 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.251862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100678 6.703111 2 9 0 -1.707135 11.025986 3.033204 3 9 0 2.316900 9.183276 -0.078972 4 8 0 1.179266 8.317531 4.484311 5 7 0 1.080580 11.284213 4.983508 6 7 0 2.361974 11.070285 5.345113 7 7 0 2.167761 13.017909 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572289 4.011947 12.032596 10 6 0 2.969818 12.136999 4.863575 11 6 0 0.986151 12.441973 4.309062 12 6 0 0.046448 10.312763 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256772 7.085938 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169917 7.374448 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818159 4.523551 11.316137 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204463 6.282037 10.080697 22 6 0 0.690290 5.670403 10.936740 23 6 0 1.888762 5.153200 10.434668 24 6 0 2.176275 5.255942 9.071139 25 6 0 1.271773 5.867290 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313088 9.636222 0.689989 29 6 0 0.414738 10.538072 0.151305 30 6 0 -0.614914 11.000274 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028936 12.287427 4.991127 33 1 0 0.050763 12.814647 3.926067 34 1 0 1.005181 7.864185 5.326172 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727089 7.230718 8.979672 37 1 0 -1.118494 6.693090 10.485071 38 1 0 0.472175 5.595920 11.992045 39 1 0 3.102221 4.855724 8.684544 40 1 0 1.487717 5.941822 7.167878 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870673 -0.869990 43 1 0 -1.342558 11.711145 0.596740 44 1 0 -0.908163 10.830486 5.204906 45 1 0 0.196298 9.918724 6.241035 46 1 0 -0.403642 6.452333 3.719974 47 1 0 -2.170093 6.510807 3.625972 48 1 0 -1.192593 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380469 3.411997 5.618818 3.010006 0.000000 6 N 6.194160 4.680228 5.743129 3.117280 1.348515 7 N 7.487594 4.514540 5.759478 4.810695 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572117 13.229086 9.013391 10.429962 10 C 7.358598 5.143782 5.794787 4.235357 2.076258 11 C 6.300213 3.299488 5.625375 4.132679 1.343207 12 C 3.965951 2.906498 5.891332 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753533 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238651 9.477071 4.996611 5.948160 18 C 2.538659 6.272747 8.765818 4.104601 5.463184 19 C 8.172584 11.461541 12.321234 7.984616 9.424856 20 C 3.975885 7.546074 9.495914 4.779377 6.238427 21 C 4.689342 8.627296 10.862473 6.113712 7.256337 22 C 6.060636 9.843567 11.676132 6.991439 8.191957 23 C 6.749772 10.109489 11.267717 6.776660 8.243641 24 C 6.283676 9.210372 9.958326 5.604136 7.365414 25 C 4.971443 7.900714 9.000711 4.471122 6.314642 26 C 5.202105 2.364524 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356436 4.054412 3.668097 3.342679 32 H 8.275969 6.190897 6.186495 4.912999 3.114369 33 H 6.216892 2.662089 5.861959 4.670033 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088780 3.348067 4.014409 36 H 2.443359 7.127752 10.550514 6.053845 6.848247 37 H 4.411789 8.640070 11.384285 6.627791 7.495434 38 H 6.754908 10.700273 12.727199 8.017057 9.046901 39 H 7.106427 9.650890 9.805287 5.772678 7.688313 40 H 4.913502 7.290496 7.981943 3.597314 5.786050 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697314 2.322255 6.405755 3.345379 2.051825 45 H 3.621545 3.890921 6.706737 2.572182 2.056183 46 H 4.225612 4.805107 5.412152 2.562962 5.210230 47 H 3.539991 4.577395 6.403265 3.901180 5.932553 48 H 4.648203 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798338 12.007605 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852387 0.000000 11 C 2.201777 1.317803 5.759591 11.722049 2.082169 12 C 2.438614 3.586648 3.289177 9.914108 3.466210 13 C 3.203344 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287108 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184529 17 C 6.451680 8.094554 2.300774 7.744592 7.705984 18 C 5.729331 7.612619 1.376286 6.844229 7.034470 19 C 8.872484 11.090182 6.465631 1.159209 9.981140 20 C 6.207570 8.282578 2.455603 5.378172 7.503033 21 C 7.206918 9.241029 3.728766 4.819448 8.460200 22 C 7.951073 10.066778 4.867131 3.501042 9.159500 23 C 7.819169 10.030254 5.070981 2.586522 8.998845 24 C 6.908281 9.155472 4.228859 3.502371 8.104459 25 C 6.045050 8.245780 2.849542 4.821491 7.312944 26 C 3.636320 4.166633 4.412748 11.318211 4.269678 27 C 4.016395 4.537240 5.171994 11.535202 4.479387 28 C 4.982657 4.959587 6.514444 12.860450 5.139792 29 C 5.572308 5.073724 7.181166 13.918532 5.593790 30 C 5.301334 4.735011 6.659631 13.747450 5.421034 31 C 4.384404 4.269164 5.337221 12.509202 4.779858 32 H 2.094159 2.144465 6.873708 10.875403 1.077325 33 H 3.224622 2.146377 6.090476 12.474153 3.139906 34 H 3.481425 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338315 8.952416 3.340273 7.704739 8.571382 37 H 7.595569 9.492458 4.074239 5.620215 8.829023 38 H 8.815992 10.882608 5.825165 3.481569 9.991947 39 H 7.093697 9.352234 4.862516 3.484591 8.224007 40 H 5.512525 7.697293 2.492322 5.633413 6.773969 41 H 3.963604 4.904615 4.925250 10.761265 4.543009 42 H 6.484281 5.760038 8.249715 14.926874 6.360810 43 H 6.056510 5.208403 7.413726 14.635990 6.081433 44 H 3.281914 3.901858 3.765088 10.638810 4.106363 45 H 2.611307 4.194431 2.693090 8.934736 3.809272 46 H 5.622739 7.068574 2.925831 9.532219 6.708464 47 H 6.654616 7.842655 3.442584 10.482871 7.720387 48 H 5.887545 6.796171 4.133666 11.228736 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056053 4.643760 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731112 8.839299 8.886175 8.882827 9.191955 20 C 7.543380 5.242821 5.252542 4.913265 5.438684 21 C 8.524913 6.305166 6.508582 6.130836 6.726972 22 C 9.479864 7.377959 7.568580 7.321302 7.830577 23 C 9.563680 7.550749 7.589124 7.509246 7.869105 24 C 8.702461 6.692950 6.547908 6.559344 6.807032 25 C 7.656886 5.492788 5.293711 5.201153 5.506820 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009360 3.634206 2.525313 3.555684 3.569901 28 C 4.590949 4.769947 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922117 5.584510 5.823330 4.937120 5.689492 37 H 8.696107 6.479510 6.811944 6.305568 7.012095 38 H 10.303439 8.248527 8.534346 8.253700 8.807564 39 H 9.009649 7.140813 6.878917 7.027152 7.141865 40 H 7.118734 4.990421 4.561748 4.567498 4.733096 41 H 4.512776 3.891165 2.721137 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038543 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544229 7.369000 28 C 6.072514 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688687 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487919 7.718819 10.087096 8.021651 33 H 5.477092 7.190431 7.022118 11.446130 8.014722 34 H 2.480549 4.225118 3.214558 7.094110 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274644 9.812471 6.928058 42 H 7.579575 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560183 9.809270 44 H 3.046099 4.663368 4.600718 9.539918 5.745613 45 H 2.628584 3.926667 3.452491 7.857398 4.313110 46 H 2.745295 4.784958 4.142605 8.473600 5.016056 47 H 2.699471 4.527516 4.395830 9.379258 5.559919 48 H 3.427649 5.714217 5.375814 10.151187 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893683 6.682488 27 C 8.709651 9.623448 9.377889 8.150411 7.057273 28 C 10.086570 11.005067 10.741864 9.496084 8.423457 29 C 10.820817 11.836205 11.701160 10.515102 9.365091 30 C 10.277856 11.387054 11.412434 10.324426 9.092500 31 C 8.921401 10.049846 10.130359 9.091858 7.832081 32 H 8.938126 9.501678 9.225491 8.337904 7.698434 33 H 8.978842 10.029893 10.219486 9.387417 8.259619 34 H 5.154798 6.032438 5.850375 4.711600 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715192 7.431275 6.435700 42 H 11.895529 12.902301 12.741572 11.536101 10.405663 43 H 10.987080 12.146549 12.256954 11.219059 9.957262 44 H 6.704991 7.876257 8.210041 7.452319 6.204438 45 H 5.303687 6.351528 6.569719 5.802700 4.636747 46 H 6.366119 7.340969 7.213181 6.059893 4.840209 47 H 6.751260 7.895277 8.042123 7.079227 5.778783 48 H 7.782365 8.869588 8.853212 7.735911 6.466319 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153499 5.153244 5.736244 6.288604 6.283279 33 H 3.376244 4.281207 4.708295 4.423132 3.540925 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322782 9.153680 10.512765 11.131999 10.466620 38 H 10.034785 10.649481 12.031942 12.830873 12.333506 39 H 8.112797 8.187430 9.485097 10.598482 10.547775 40 H 5.856717 6.111262 7.459365 8.456305 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739164 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333953 8.027182 5.261101 5.198824 37 H 9.092242 9.379555 9.047715 5.700500 6.826216 38 H 10.981856 10.316960 10.832710 7.061373 8.935766 39 H 9.387649 8.350469 9.762118 4.972632 8.039953 40 H 7.076320 7.173754 7.733686 2.705587 5.586093 41 H 3.358089 5.071125 4.978636 3.152772 4.414233 42 H 3.376667 6.974613 5.196638 6.903842 5.945103 43 H 2.129151 6.963884 3.774053 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452933 45 H 4.131425 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437197 6.381849 2.560856 3.053911 47 H 4.501098 8.582595 6.690341 3.847685 2.510264 48 H 3.199828 7.603744 5.766105 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846353 10.142971 7.364172 5.437879 42 H 10.992451 12.210120 13.901713 11.580868 9.477861 43 H 9.605452 11.090995 13.059181 11.496323 9.191051 44 H 5.524099 6.711365 8.681662 7.993049 5.787273 45 H 4.824075 5.490467 7.199782 6.328435 4.282820 46 H 5.802475 6.807020 8.362276 6.283884 3.965590 47 H 5.430527 6.941637 8.820985 7.491712 5.123321 48 H 6.718701 8.074662 9.859149 7.989143 5.622528 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241535 4.711630 0.000000 45 H 4.477019 7.181935 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191067178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792640110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2396 1189. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2552 453. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000020 0.000003849 0.000001220 2 9 0.000002232 0.000003248 0.000001478 3 9 -0.000001413 -0.000001100 -0.000000642 4 8 -0.000000657 -0.000000830 -0.000000392 5 7 0.000003304 -0.000000836 0.000000418 6 7 0.000003202 -0.000002568 -0.000000126 7 7 0.000005240 -0.000002034 0.000000446 8 7 -0.000001108 0.000000754 0.000000016 9 7 -0.000003131 -0.000005870 -0.000002532 10 6 0.000004425 -0.000003202 -0.000000167 11 6 0.000004591 -0.000000578 0.000000722 12 6 0.000002229 0.000000452 0.000000591 13 6 0.000000268 0.000000669 0.000000265 14 6 -0.000000698 0.000002331 0.000000595 15 6 -0.000002666 0.000002559 0.000000268 16 6 -0.000000690 0.000002175 0.000000543 17 6 -0.000000399 0.000002536 0.000000725 18 6 -0.000000963 0.000000945 0.000000129 19 6 -0.000002611 -0.000004807 -0.000001926 20 6 -0.000001420 -0.000000508 -0.000000446 21 6 -0.000000990 -0.000000496 -0.000000396 22 6 -0.000001526 -0.000001834 -0.000000859 23 6 -0.000002336 -0.000003274 -0.000001551 24 6 -0.000002714 -0.000003305 -0.000001724 25 6 -0.000002316 -0.000001918 -0.000001087 26 6 0.000000319 0.000000898 0.000000340 27 6 -0.000000593 -0.000000227 -0.000000159 28 6 -0.000000508 -0.000000007 -0.000000140 29 6 0.000000400 0.000001294 0.000000498 30 6 0.000001329 0.000002389 0.000001071 31 6 0.000001300 0.000002162 0.000000938 32 1 0.000004647 -0.000004625 -0.000000518 33 1 0.000004902 0.000000765 0.000001237 34 1 -0.000000900 -0.000000829 -0.000000450 35 1 0.000000032 0.000003446 0.000001111 36 1 -0.000000218 0.000003011 0.000000911 37 1 -0.000000280 0.000000559 0.000000120 38 1 -0.000001076 -0.000001883 -0.000000801 39 1 -0.000003376 -0.000004424 -0.000002090 40 1 -0.000002619 -0.000001941 -0.000001142 41 1 -0.000001314 -0.000001259 -0.000000663 42 1 0.000000429 0.000001409 0.000000532 43 1 0.000002107 0.000003421 0.000001517 44 1 0.000002869 0.000001661 0.000001116 45 1 0.000002111 -0.000000028 0.000000416 46 1 -0.000003368 0.000001401 -0.000000239 47 1 -0.000003331 0.000003702 0.000000499 48 1 -0.000002697 0.000002747 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000026 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= 2.05D-11 DEPred=-3.25D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.45921726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 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 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.105599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901554 8.100715 6.703126 2 9 0 -1.707149 11.025970 3.033184 3 9 0 2.316921 9.183278 -0.078956 4 8 0 1.179271 8.317554 4.484327 5 7 0 1.080559 11.284232 4.983510 6 7 0 2.361947 11.070321 5.345148 7 7 0 2.167744 13.017923 4.215780 8 7 0 -0.478477 7.325596 6.511440 9 7 0 3.572281 4.011893 12.032569 10 6 0 2.969793 12.137032 4.863606 11 6 0 0.986136 12.441978 4.309039 12 6 0 0.046429 10.312779 5.238647 13 6 0 0.063906 9.133639 4.236213 14 6 0 -1.255961 8.316074 4.393504 15 6 0 -1.256749 7.085931 3.485364 16 6 0 -1.425136 7.892697 5.822013 17 6 0 -2.169902 7.374481 8.070366 18 6 0 -0.876116 7.028293 7.795051 19 6 0 2.818152 4.523509 11.316116 20 6 0 0.069868 6.386678 8.713198 21 6 0 -0.204436 6.282072 10.080703 22 6 0 0.690314 5.670424 10.936740 23 6 0 1.888758 5.153173 10.434654 24 6 0 2.176249 5.255879 9.071118 25 6 0 1.271750 5.867240 8.223105 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219475 9.178811 1.991258 28 6 0 1.313101 9.636219 0.689996 29 6 0 0.414745 10.538057 0.151300 30 6 0 -0.614916 11.000254 0.959056 31 6 0 -0.705589 10.541001 2.257553 32 1 0 4.028906 12.287471 4.991179 33 1 0 0.050754 12.814638 3.926016 34 1 0 1.005183 7.864202 5.326184 35 1 0 -2.084650 8.969937 4.122699 36 1 0 -2.727070 7.230761 8.979690 37 1 0 -1.118445 6.693165 10.485087 38 1 0 0.472217 5.595970 11.992051 39 1 0 3.102174 4.855623 8.684512 40 1 0 1.487674 5.941745 7.167857 41 1 0 1.940037 8.476322 2.378082 42 1 0 0.523900 10.870651 -0.869996 43 1 0 -1.342565 11.711116 0.596717 44 1 0 -0.908185 10.830495 5.204891 45 1 0 0.196273 9.918745 6.241035 46 1 0 -0.403615 6.452335 3.719993 47 1 0 -2.170066 6.510792 3.625980 48 1 0 -1.192566 7.383735 2.440349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380435 3.412006 5.618823 3.010000 0.000000 6 N 6.194119 4.680244 5.743158 3.117284 1.348515 7 N 7.487563 4.514554 5.759472 4.810682 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520615 9 N 9.329093 12.572135 13.229067 9.013388 10.429996 10 C 7.358560 5.143800 5.794810 4.235354 2.076258 11 C 6.300187 3.299495 5.625355 4.132663 1.343207 12 C 3.965921 2.906500 5.891334 2.415212 1.441611 13 C 3.993313 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753553 3.991395 5.465745 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238648 9.477067 4.996602 5.948137 18 C 2.538659 6.272752 8.765811 4.104595 5.463182 19 C 8.172584 11.461558 12.321216 7.984614 9.424887 20 C 3.975885 7.546083 9.495904 4.779372 6.238437 21 C 4.689343 8.627296 10.862454 6.113694 7.256320 22 C 6.060637 9.843572 11.676111 6.991424 8.191952 23 C 6.749771 10.109504 11.267701 6.776657 8.243667 24 C 6.283674 9.210395 9.958318 5.604147 7.365467 25 C 4.971440 7.900735 9.000706 4.471135 6.314691 26 C 5.202097 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934606 30 C 6.828644 2.344278 3.602020 4.779490 4.376244 31 C 5.526335 1.356437 4.054412 3.668097 3.342687 32 H 8.275927 6.190917 6.186533 4.912999 3.114370 33 H 6.216875 2.662086 5.861919 4.670013 2.126249 34 H 4.149036 4.755141 5.716306 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127747 10.550509 6.053834 6.848220 37 H 4.411791 8.640059 11.384261 6.627764 7.495389 38 H 6.754911 10.700273 12.727173 8.017036 9.046881 39 H 7.106424 9.650921 9.805284 5.772701 7.688390 40 H 4.913497 7.290525 7.981947 3.597348 5.786127 41 H 6.502930 4.497981 2.584350 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263172 2.557091 4.498704 5.743643 5.029684 44 H 3.697287 2.322255 6.405754 3.345378 2.051826 45 H 3.621504 3.890922 6.706740 2.572182 2.056182 46 H 4.225629 4.805107 5.412151 2.562963 5.210228 47 H 3.540023 4.577394 6.403263 3.901181 5.932553 48 H 4.648222 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683945 0.000000 9 N 9.798363 12.007643 7.607373 0.000000 10 C 1.318799 1.356071 6.144578 10.852415 0.000000 11 C 2.201777 1.317803 5.759603 11.722090 2.082169 12 C 2.438614 3.586647 3.289193 9.914140 3.466210 13 C 3.203353 4.417489 2.956325 9.966150 4.225893 14 C 4.645510 5.818996 2.463978 10.009656 5.716442 15 C 5.694657 6.888337 3.133733 10.287077 6.728805 16 C 4.966557 6.461943 1.301183 8.865992 6.184522 17 C 6.451644 8.094532 2.300774 7.744592 7.705950 18 C 5.729317 7.612616 1.376286 6.844229 7.034458 19 C 8.872505 11.090215 6.465629 1.159209 9.981163 20 C 6.207567 8.282587 2.455602 5.378171 7.503032 21 C 7.206881 9.241009 3.728763 4.819448 8.460165 22 C 7.951047 10.066769 4.867129 3.501043 9.159476 23 C 7.819184 10.030281 5.070979 2.586522 8.998862 24 C 6.908334 9.155528 4.228858 3.502371 8.104513 25 C 6.045099 8.245830 2.849542 4.821491 7.312993 26 C 3.636341 4.166631 4.412749 11.318213 4.269693 27 C 4.016420 4.537234 5.171992 11.535193 4.479404 28 C 4.982686 4.959585 6.514441 12.860439 5.139816 29 C 5.572338 5.073730 7.181165 13.918527 5.593819 30 C 5.301361 4.735022 6.659632 13.747455 5.421062 31 C 4.384427 4.269172 5.337224 12.509211 4.779880 32 H 2.094159 2.144465 6.873711 10.875425 1.077325 33 H 3.224622 2.146376 6.090491 12.474200 3.139906 34 H 3.481432 5.398646 1.973873 8.148981 4.725541 35 H 5.067368 5.871771 3.315077 10.915545 6.010559 36 H 7.338270 8.952389 3.340273 7.704739 8.571341 37 H 7.595498 9.492408 4.074235 5.620216 8.828954 38 H 8.815947 10.882582 5.825163 3.481570 9.991902 39 H 7.093783 9.352318 4.862516 3.484590 8.224096 40 H 5.512614 7.697372 2.492323 5.633413 6.774055 41 H 3.963625 4.904602 4.925245 10.761249 4.543019 42 H 6.484312 5.760045 8.249714 14.926867 6.360841 43 H 6.056536 5.208419 7.413729 14.635998 6.081461 44 H 3.281912 3.901860 3.765108 10.638848 4.106363 45 H 2.611300 4.194432 2.693108 8.934775 3.809268 46 H 5.622745 7.068566 2.925810 9.532178 6.708465 47 H 6.654621 7.842653 3.442567 10.482833 7.720391 48 H 5.887558 6.796169 4.133653 11.228703 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435247 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864829 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643744 4.773392 3.903999 4.683947 18 C 6.702854 4.263113 4.240454 3.656937 4.326847 19 C 10.731150 8.839329 8.886181 8.882822 9.191926 20 C 7.543396 5.242835 5.252544 4.913262 5.438668 21 C 8.524905 6.305159 6.508572 6.130833 6.726964 22 C 9.479867 7.377961 7.568574 7.321297 7.830563 23 C 9.563712 7.550775 7.589129 7.509242 7.869079 24 C 8.702516 6.692996 6.547925 6.559339 6.806997 25 C 7.656936 5.492833 5.293728 5.201150 5.506787 26 C 3.283841 2.527463 1.516873 2.516005 3.004834 27 C 4.009341 3.634206 2.525313 3.555683 3.569900 28 C 4.590932 4.769949 3.793248 4.696683 4.574077 29 C 4.608491 5.105634 4.333819 5.071957 5.082032 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268676 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637698 7.567143 33 H 1.077275 2.825300 3.694069 4.707772 5.892522 34 H 4.689454 2.631045 1.919768 2.487338 3.018387 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922100 5.584490 5.823321 4.937122 5.689502 37 H 8.696073 6.479480 6.811923 6.305563 7.012097 38 H 10.303428 8.248518 8.534334 8.253696 8.807555 39 H 9.009726 7.140876 6.878943 7.027148 7.141822 40 H 7.118807 4.990488 4.561780 4.567495 4.733051 41 H 4.512754 3.891164 2.721137 3.781800 3.657691 42 H 5.431863 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844453 4.210681 46 H 6.176909 4.172754 2.770280 2.157228 1.088271 47 H 6.753307 4.687072 3.498906 2.164192 1.088442 48 H 5.815890 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190205 6.534542 10.544221 7.368994 28 C 6.072512 8.468568 7.878817 11.887784 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827669 8.132340 7.910469 12.688692 9.048797 31 C 4.498515 6.779370 6.559884 11.431733 7.715897 32 H 7.053431 8.487879 7.718801 10.087114 8.021643 33 H 5.477094 7.190429 7.022129 11.446174 8.014745 34 H 2.480545 4.225107 3.214550 7.094109 3.811791 35 H 2.117328 4.258736 4.326281 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720409 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106882 6.274637 9.812456 6.928047 42 H 7.579574 9.970449 9.581586 13.930224 10.590078 43 H 6.472315 8.680226 8.600140 13.560191 9.809274 44 H 3.046102 4.663359 4.600728 9.539955 5.745634 45 H 2.628577 3.926642 3.452491 7.857434 4.313127 46 H 2.745294 4.784963 4.142593 8.473561 5.016033 47 H 2.699472 4.527531 4.395824 9.379223 5.559901 48 H 3.427650 5.714225 5.375808 10.151157 6.475839 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893694 6.682499 27 C 8.709635 9.623432 9.377881 8.150413 7.057277 28 C 10.086555 11.005052 10.741855 9.496084 8.423458 29 C 10.820805 11.836194 11.701156 10.515105 9.365095 30 C 10.277849 11.387050 11.412437 10.324437 9.092511 31 C 8.921396 10.049843 10.130366 9.091873 7.832095 32 H 8.938079 9.501642 9.225501 8.337957 7.698481 33 H 8.978848 10.029909 10.219525 9.387472 8.259669 34 H 5.154781 6.032425 5.850373 4.711611 3.528607 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291193 9.093157 8.715177 7.431271 6.435698 42 H 11.895518 12.902289 12.741566 11.536102 10.405666 43 H 10.987076 12.146548 12.256960 11.219073 9.957275 44 H 6.704995 7.876270 8.210073 7.452368 6.204485 45 H 5.303679 6.351532 6.569751 5.802757 4.636803 46 H 6.366105 7.340947 7.213146 6.059846 4.840165 47 H 6.751257 7.895265 8.042092 7.079180 5.778739 48 H 7.782356 8.869573 8.853185 7.735876 6.466287 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153520 5.153270 5.736280 6.288644 6.283314 33 H 3.376217 4.281172 4.708257 4.423097 3.540897 34 H 3.182158 3.591079 4.972835 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036204 36 H 7.235173 8.258832 9.530385 9.937287 9.110480 37 H 8.322762 9.153657 10.512744 11.131981 10.466605 38 H 10.034772 10.649461 12.031922 12.830858 12.333497 39 H 8.112816 8.187439 9.485102 10.598491 10.547792 40 H 5.856739 6.111277 7.459376 8.456318 8.280013 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448509 48 H 2.664248 3.040054 3.796813 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739191 0.000000 33 H 2.919802 4.151888 0.000000 34 H 4.416841 5.368467 5.232419 0.000000 35 H 2.801574 7.009697 4.402312 3.495439 0.000000 36 H 7.760876 9.333903 8.027179 5.261090 5.198827 37 H 9.092227 9.379472 9.047699 5.700474 6.826216 38 H 10.981849 10.316900 10.832715 7.061354 8.935767 39 H 9.387671 8.350563 9.762190 4.972654 8.039954 40 H 7.076343 7.173842 7.733752 2.705624 5.586093 41 H 3.358089 5.071145 4.978601 3.152769 4.414233 42 H 3.376666 6.974656 5.196603 6.903840 5.945102 43 H 2.129151 6.963921 3.774034 6.532880 4.527394 44 H 2.968443 5.152021 2.547922 3.531937 2.452935 45 H 4.131427 4.675690 3.710348 2.390070 3.254258 46 H 4.352828 7.437202 6.381833 2.560845 3.053911 47 H 4.501096 8.582601 6.690331 3.847677 2.510263 48 H 3.199827 7.603758 5.766087 3.659097 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180131 8.846327 10.142945 7.364176 5.437891 42 H 10.992448 12.210102 13.901697 11.580875 9.477871 43 H 9.605449 11.090983 13.059176 11.496343 9.191070 44 H 5.524087 6.711347 8.681665 7.993111 5.787335 45 H 4.824046 5.490430 7.199772 6.328511 4.282901 46 H 5.802483 6.807016 8.362260 6.283827 3.965531 47 H 5.430546 6.941651 8.820982 7.491652 5.123258 48 H 6.718711 8.074663 9.859139 7.989099 5.622486 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327993 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318256 5.105215 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190294207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791867112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3437. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3196 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000140 0.000003679 0.000001124 2 9 0.000002219 0.000003274 0.000001487 3 9 -0.000001318 -0.000001132 -0.000000703 4 8 -0.000000768 -0.000000822 -0.000000435 5 7 0.000003675 -0.000000744 0.000000066 6 7 0.000003202 -0.000002506 0.000000056 7 7 0.000005398 -0.000002002 0.000000226 8 7 -0.000001231 0.000000751 0.000000119 9 7 -0.000003135 -0.000005846 -0.000002485 10 6 0.000004353 -0.000003463 -0.000000133 11 6 0.000004368 -0.000000258 0.000001207 12 6 0.000002093 0.000000192 0.000000522 13 6 0.000000395 0.000000725 0.000000157 14 6 -0.000000808 0.000002218 0.000000599 15 6 -0.000002571 0.000002599 0.000000326 16 6 -0.000000386 0.000002220 0.000000544 17 6 -0.000000324 0.000002597 0.000000724 18 6 -0.000000940 0.000000876 0.000000034 19 6 -0.000002665 -0.000004788 -0.000002064 20 6 -0.000001363 -0.000000516 -0.000000483 21 6 -0.000000986 -0.000000535 -0.000000483 22 6 -0.000001277 -0.000001959 -0.000000900 23 6 -0.000002440 -0.000003213 -0.000001573 24 6 -0.000002665 -0.000003348 -0.000001479 25 6 -0.000002429 -0.000001826 -0.000001016 26 6 0.000000287 0.000000890 0.000000388 27 6 -0.000000548 -0.000000183 -0.000000305 28 6 -0.000000681 0.000000012 0.000000159 29 6 0.000000424 0.000001287 0.000000437 30 6 0.000001417 0.000002371 0.000000916 31 6 0.000001316 0.000002149 0.000001101 32 1 0.000004631 -0.000004593 -0.000000557 33 1 0.000004833 0.000000674 0.000001214 34 1 -0.000000881 -0.000000842 -0.000000402 35 1 0.000000013 0.000003509 0.000001120 36 1 -0.000000227 0.000003077 0.000000914 37 1 -0.000000327 0.000000549 0.000000125 38 1 -0.000001079 -0.000001893 -0.000000848 39 1 -0.000003422 -0.000004381 -0.000002074 40 1 -0.000002617 -0.000001920 -0.000001137 41 1 -0.000001305 -0.000001276 -0.000000713 42 1 0.000000398 0.000001417 0.000000565 43 1 0.000002103 0.000003435 0.000001516 44 1 0.000002830 0.000001693 0.000001078 45 1 0.000002118 0.000000021 0.000000442 46 1 -0.000003411 0.000001398 -0.000000241 47 1 -0.000003388 0.000003647 0.000000488 48 1 -0.000002737 0.000002787 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005846 RMS 0.000002042 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 0.000000055 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= -1.00D-11 DEPred=-1.11D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.23048505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 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-0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.204174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901579 8.100649 6.703098 2 9 0 -1.707126 11.025995 3.033218 3 9 0 2.316887 9.183279 -0.078983 4 8 0 1.179262 8.317513 4.484299 5 7 0 1.080595 11.284198 4.983507 6 7 0 2.361993 11.070258 5.345088 7 7 0 2.167772 13.017900 4.215791 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572294 4.011985 12.032617 10 6 0 2.969835 12.136975 4.863555 11 6 0 0.986160 12.441971 4.309081 12 6 0 0.046460 10.312750 5.238652 13 6 0 0.063909 9.133621 4.236205 14 6 0 -1.255969 8.316075 4.393500 15 6 0 -1.256788 7.085943 3.485347 16 6 0 -1.425140 7.892684 5.822006 17 6 0 -2.169926 7.374424 8.070343 18 6 0 -0.876127 7.028274 7.795043 19 6 0 2.818163 4.523580 11.316153 20 6 0 0.069863 6.386681 8.713199 21 6 0 -0.204479 6.282019 10.080693 22 6 0 0.690276 5.670394 10.936741 23 6 0 1.888764 5.153220 10.434679 24 6 0 2.176291 5.255981 9.071154 25 6 0 1.271787 5.867319 8.223131 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219458 9.178802 1.991241 28 6 0 1.313079 9.636226 0.689985 29 6 0 0.414733 10.538085 0.151308 30 6 0 -0.614913 11.000289 0.959079 31 6 0 -0.705581 10.541020 2.257572 32 1 0 4.028956 12.287395 4.991090 33 1 0 0.050767 12.814654 3.926107 34 1 0 1.005182 7.864172 5.326163 35 1 0 -2.084650 8.969955 4.122711 36 1 0 -2.727102 7.230687 8.979658 37 1 0 -1.118524 6.693049 10.485061 38 1 0 0.472150 5.595897 11.992043 39 1 0 3.102249 4.855785 8.684566 40 1 0 1.487742 5.941866 7.167892 41 1 0 1.940013 8.476296 2.378047 42 1 0 0.523884 10.870690 -0.869985 43 1 0 -1.342554 11.711166 0.596756 44 1 0 -0.908149 10.830477 5.204916 45 1 0 0.196316 9.918707 6.241035 46 1 0 -0.403661 6.452330 3.719958 47 1 0 -2.170112 6.510816 3.625965 48 1 0 -1.192612 7.383759 2.440335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842768 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781975 0.000000 5 N 5.380492 3.411991 5.618815 3.010011 0.000000 6 N 6.194188 4.680217 5.743106 3.117277 1.348515 7 N 7.487615 4.514532 5.759482 4.810705 2.185649 8 N 2.551247 5.224991 7.395857 2.800230 4.520595 9 N 9.329093 12.572105 13.229104 9.013395 10.429938 10 C 7.358624 5.143770 5.794768 4.235360 2.076257 11 C 6.300231 3.299485 5.625390 4.132691 1.343207 12 C 3.965972 2.906497 5.891331 2.415214 1.441612 13 C 3.993333 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753518 3.991396 5.465749 2.906718 5.033209 16 C 1.731891 4.204105 7.105637 2.958522 4.299321 17 C 1.712331 6.238653 9.477075 4.996617 5.948174 18 C 2.538659 6.272744 8.765823 4.104605 5.463184 19 C 8.172585 11.461530 12.321249 7.984620 9.424835 20 C 3.975885 7.546067 9.495922 4.779380 6.238418 21 C 4.689340 8.627292 10.862486 6.113723 7.256343 22 C 6.060635 9.843561 11.676147 6.991449 8.191956 23 C 6.749772 10.109478 11.267730 6.776663 8.243623 24 C 6.283677 9.210357 9.958336 5.604132 7.365380 25 C 4.971444 7.900700 9.000717 4.471116 6.314610 26 C 5.202110 2.364523 3.614915 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661370 28 C 7.501925 4.067412 1.343168 4.019171 4.604801 29 C 7.737246 3.611890 2.346640 4.928514 4.934592 30 C 6.828654 2.344278 3.602020 4.779490 4.376228 31 C 5.526349 1.356436 4.054412 3.668096 3.342673 32 H 8.275998 6.190883 6.186465 4.912998 3.114369 33 H 6.216903 2.662093 5.861989 4.670048 2.126249 34 H 4.149055 4.755138 5.716311 0.971883 3.437976 35 H 2.842792 2.357291 6.088782 3.348066 4.014408 36 H 2.443358 7.127754 10.550517 6.053852 6.848265 37 H 4.411787 8.640072 11.384300 6.627808 7.495456 38 H 6.754907 10.700270 12.727216 8.017071 9.046909 39 H 7.106428 9.650872 9.805294 5.772667 7.688266 40 H 4.913504 7.290480 7.981944 3.597295 5.786003 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967964 5.894428 43 H 7.263182 2.557092 4.498704 5.743642 5.029665 44 H 3.697334 2.322255 6.405755 3.345379 2.051825 45 H 3.621573 3.890921 6.706735 2.572183 2.056184 46 H 4.225598 4.805107 5.412154 2.562962 5.210233 47 H 3.539967 4.577395 6.403269 3.901179 5.932554 48 H 4.648188 3.725872 4.679937 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683929 0.000000 9 N 9.798321 12.007579 7.607377 0.000000 10 C 1.318799 1.356072 6.144567 10.852367 0.000000 11 C 2.201777 1.317803 5.759582 11.722020 2.082169 12 C 2.438614 3.586648 3.289166 9.914087 3.466210 13 C 3.203338 4.417497 2.956317 9.966141 4.225886 14 C 4.645503 5.818998 2.463982 10.009667 5.716436 15 C 5.694645 6.888343 3.133760 10.287132 6.728798 16 C 4.966569 6.461949 1.301183 8.865995 6.184532 17 C 6.451704 8.094567 2.300774 7.744592 7.706005 18 C 5.729340 7.612620 1.376286 6.844230 7.034477 19 C 8.872469 11.090158 6.465633 1.159209 9.981123 20 C 6.207570 8.282570 2.455604 5.378172 7.503032 21 C 7.206939 9.241036 3.728767 4.819448 8.460219 22 C 7.951085 10.066778 4.867132 3.501042 9.159512 23 C 7.819157 10.030234 5.070983 2.586522 8.998832 24 C 6.908247 9.155436 4.228860 3.502372 8.104424 25 C 6.045019 8.245748 2.849543 4.821492 7.312913 26 C 3.636306 4.166634 4.412747 11.318212 4.269667 27 C 4.016377 4.537245 5.171997 11.535210 4.479374 28 C 4.982636 4.959589 6.514447 12.860461 5.139773 29 C 5.572287 5.073721 7.181167 13.918537 5.593770 30 C 5.301315 4.735004 6.659630 13.747449 5.421015 31 C 4.384388 4.269158 5.337218 12.509198 4.779843 32 H 2.094159 2.144465 6.873705 10.875388 1.077325 33 H 3.224622 2.146377 6.090464 12.474119 3.139906 34 H 3.481420 5.398653 1.973875 8.148984 4.725538 35 H 5.067358 5.871765 3.315075 10.915544 6.010548 36 H 7.338344 8.952433 3.340273 7.704739 8.571409 37 H 7.595609 9.492482 4.074241 5.620214 8.829062 38 H 8.816017 10.882617 5.825167 3.481568 9.991971 39 H 7.093643 9.352182 4.862516 3.484593 8.223952 40 H 5.512471 7.697246 2.492322 5.633413 6.773917 41 H 3.963589 4.904624 4.925254 10.761279 4.543000 42 H 6.484258 5.760034 8.249717 14.926881 6.360788 43 H 6.056491 5.208393 7.413724 14.635985 6.081413 44 H 3.281915 3.901855 3.765074 10.638783 4.106363 45 H 2.611312 4.194431 2.693077 8.934709 3.809275 46 H 5.622736 7.068580 2.925846 9.532251 6.708463 47 H 6.654613 7.842657 3.442598 10.482900 7.720385 48 H 5.887537 6.796173 4.133676 11.228761 6.766906 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435264 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864843 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891821 2.504387 1.499503 2.477731 17 C 7.056061 4.643770 4.773405 3.903997 4.683934 18 C 6.702846 4.263107 4.240457 3.656939 4.326859 19 C 10.731085 8.839279 8.886172 8.882831 9.191977 20 C 7.543367 5.242809 5.252541 4.913267 5.438696 21 C 8.524912 6.305167 6.508587 6.130839 6.726979 22 C 9.479856 7.377953 7.568584 7.321305 7.830589 23 C 9.563657 7.550731 7.589121 7.509250 7.869125 24 C 8.702425 6.692920 6.547899 6.559348 6.807058 25 C 7.656854 5.492759 5.293701 5.201157 5.506844 26 C 3.283864 2.527461 1.516873 2.516005 3.004835 27 C 4.009374 3.634205 2.525313 3.555684 3.569903 28 C 4.590963 4.769946 3.793247 4.696684 4.574080 29 C 4.608513 5.105631 4.333819 5.071959 5.082035 30 C 3.983014 4.384617 3.832076 4.405815 4.702779 31 C 3.268684 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122279 6.637690 7.567130 33 H 1.077275 2.825299 3.694095 4.707784 5.892546 34 H 4.689462 2.631034 1.919766 2.487344 3.018402 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922126 5.584522 5.823336 4.937119 5.689485 37 H 8.696120 6.479524 6.811955 6.305570 7.012095 38 H 10.303438 8.248528 8.534352 8.253703 8.807573 39 H 9.009601 7.140773 6.878903 7.027156 7.141897 40 H 7.118690 4.990380 4.561731 4.567502 4.733128 41 H 4.512793 3.891165 2.721138 3.781801 3.657694 42 H 5.431883 6.152615 5.413148 6.115408 6.038544 43 H 4.442786 5.043027 4.676267 5.094056 5.453806 44 H 2.643451 1.086489 2.182342 2.664881 4.135216 45 H 3.274623 1.087427 2.157135 2.844458 4.210686 46 H 6.176930 4.172756 2.770281 2.157229 1.088271 47 H 6.753317 4.687073 3.498906 2.164192 1.088442 48 H 5.815907 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478832 3.709946 1.398043 26 C 3.835227 6.192208 5.724859 10.265297 6.738288 27 C 4.829365 7.190215 6.534552 10.544237 7.369006 28 C 6.072514 8.468575 7.878825 11.887804 8.745119 29 C 6.522277 8.910686 8.509511 12.907536 9.521506 30 C 5.827670 8.132345 7.910470 12.688686 9.048794 31 C 4.498516 6.779376 6.559882 11.431721 7.715891 32 H 7.053444 8.487945 7.718830 10.087084 8.021655 33 H 5.477091 7.190429 7.022107 11.446098 8.014703 34 H 2.480552 4.225125 3.214563 7.094113 3.811800 35 H 2.117326 4.258731 4.326277 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720401 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850331 7.106894 6.274651 9.812484 6.928066 42 H 7.579575 9.970454 9.581591 13.930236 10.590085 43 H 6.472315 8.680229 8.600137 13.560178 9.809267 44 H 3.046097 4.663374 4.600710 9.539893 5.745597 45 H 2.628588 3.926683 3.452488 7.857372 4.313096 46 H 2.745296 4.784956 4.142614 8.473630 5.016074 47 H 2.699470 4.527507 4.395836 9.379285 5.559933 48 H 3.427649 5.714212 5.375819 10.151211 6.475866 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382392 0.000000 26 C 8.015842 9.055605 9.005370 7.893678 6.682482 27 C 8.709661 9.623458 9.377896 8.150413 7.057274 28 C 10.086580 11.005078 10.741872 9.496088 8.423459 29 C 10.820823 11.836212 11.701164 10.515102 9.365090 30 C 10.277858 11.387056 11.412432 10.324421 9.092495 31 C 8.921403 10.049846 10.130355 9.091850 7.832073 32 H 8.938153 9.501698 9.225483 8.337870 7.698405 33 H 8.978831 10.029876 10.219458 9.387380 8.259586 34 H 5.154808 6.032447 5.850377 4.711594 3.528587 35 H 6.801294 8.063394 8.378331 7.512411 6.140478 36 H 2.911336 4.235937 5.266799 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291227 9.093194 8.715203 7.431281 6.435704 42 H 11.895536 12.902308 12.741577 11.536103 10.405664 43 H 10.987080 12.146548 12.256949 11.219052 9.957255 44 H 6.704985 7.876245 8.210018 7.452287 6.204408 45 H 5.303689 6.351521 6.569696 5.802663 4.636711 46 H 6.366132 7.340987 7.213208 6.059927 4.840241 47 H 6.751266 7.895289 8.042147 7.079261 5.778815 48 H 7.782372 8.869600 8.853232 7.735937 6.466343 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153484 5.153224 5.736217 6.288575 6.283253 33 H 3.376265 4.281234 4.708324 4.423160 3.540947 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235183 8.258842 9.530392 9.937292 9.110485 37 H 8.322792 9.153694 10.512778 11.132009 10.466626 38 H 10.034792 10.649494 12.031955 12.830882 12.333509 39 H 8.112788 8.187429 9.485098 10.598479 10.547766 40 H 5.856705 6.111256 7.459363 8.456301 8.279986 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171527 5.232061 4.259338 45 H 3.444131 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324567 47 H 3.996695 4.612988 5.524562 5.913844 5.448512 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739145 0.000000 33 H 2.919843 4.151888 0.000000 34 H 4.416840 5.368462 5.232431 0.000000 35 H 2.801575 7.009684 4.402314 3.495442 0.000000 36 H 7.760883 9.333986 8.027180 5.261109 5.198820 37 H 9.092248 9.379604 9.047716 5.700515 6.826214 38 H 10.981859 10.316994 10.832698 7.061384 8.935764 39 H 9.387637 8.350412 9.762073 4.972621 8.039953 40 H 7.076308 7.173700 7.733646 2.705567 5.586094 41 H 3.358090 5.071109 4.978663 3.152775 4.414234 42 H 3.376667 6.974581 5.196665 6.903843 5.945104 43 H 2.129151 6.963859 3.774070 6.532880 4.527395 44 H 2.968444 5.152022 2.547907 3.531926 2.452930 45 H 4.131424 4.675701 3.710335 2.390056 3.254264 46 H 4.352829 7.437194 6.381863 2.560865 3.053911 47 H 4.501099 8.582591 6.690348 3.847693 2.510263 48 H 3.199828 7.603734 5.766119 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267778 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301475 4.942899 4.290057 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846371 10.142989 7.364175 5.437876 42 H 10.992452 12.210129 13.901722 11.580868 9.477858 43 H 9.605452 11.090999 13.059182 11.496312 9.191041 44 H 5.524107 6.711370 8.681656 7.993010 5.787235 45 H 4.824094 5.490485 7.199783 6.328387 4.282769 46 H 5.802471 6.807025 8.362291 6.283924 3.965631 47 H 5.430515 6.941631 8.820992 7.491754 5.123364 48 H 6.718694 8.074663 9.859159 7.989175 5.622558 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650568 4.327999 47 H 4.723720 6.817601 6.074915 4.769183 4.904314 48 H 3.318261 5.105219 4.706136 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191132968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792705944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000030 -0.000024 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2710 2659. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000053 0.000004081 0.000001338 2 9 0.000002200 0.000003253 0.000001514 3 9 -0.000001559 -0.000001054 -0.000000541 4 8 -0.000000525 -0.000000844 -0.000000358 5 7 0.000002835 -0.000001014 0.000000912 6 7 0.000003296 -0.000002669 -0.000000472 7 7 0.000005121 -0.000002084 0.000000704 8 7 -0.000001000 0.000000776 -0.000000029 9 7 -0.000003070 -0.000005929 -0.000002534 10 6 0.000004460 -0.000002862 -0.000000126 11 6 0.000004844 -0.000000902 0.000000109 12 6 0.000002296 0.000000728 0.000000680 13 6 0.000000169 0.000000660 0.000000475 14 6 -0.000000541 0.000002454 0.000000567 15 6 -0.000002752 0.000002491 0.000000193 16 6 -0.000000982 0.000002058 0.000000577 17 6 -0.000000437 0.000002399 0.000000739 18 6 -0.000000990 0.000001066 0.000000158 19 6 -0.000002825 -0.000004646 -0.000002024 20 6 -0.000001497 -0.000000486 -0.000000453 21 6 -0.000000959 -0.000000504 -0.000000218 22 6 -0.000001660 -0.000001775 -0.000000855 23 6 -0.000002144 -0.000003383 -0.000001454 24 6 -0.000002803 -0.000003251 -0.000001845 25 6 -0.000002116 -0.000002057 -0.000001134 26 6 0.000000366 0.000000878 0.000000339 27 6 -0.000000591 -0.000000301 -0.000000063 28 6 -0.000000358 0.000000013 -0.000000519 29 6 0.000000434 0.000001255 0.000000594 30 6 0.000001277 0.000002411 0.000001176 31 6 0.000001280 0.000002183 0.000000711 32 1 0.000004654 -0.000004668 -0.000000490 33 1 0.000004955 0.000000882 0.000001271 34 1 -0.000000926 -0.000000809 -0.000000511 35 1 0.000000023 0.000003403 0.000001086 36 1 -0.000000226 0.000002940 0.000000909 37 1 -0.000000257 0.000000558 0.000000116 38 1 -0.000001094 -0.000001871 -0.000000797 39 1 -0.000003347 -0.000004431 -0.000002108 40 1 -0.000002611 -0.000001948 -0.000001143 41 1 -0.000001339 -0.000001238 -0.000000602 42 1 0.000000457 0.000001399 0.000000519 43 1 0.000002101 0.000003419 0.000001525 44 1 0.000002939 0.000001610 0.000001159 45 1 0.000002110 -0.000000082 0.000000371 46 1 -0.000003334 0.000001425 -0.000000236 47 1 -0.000003272 0.000003761 0.000000516 48 1 -0.000002655 0.000002705 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005929 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000078 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= 2.27D-12 DEPred=-3.20D-11 R=-7.10D-02 Trust test=-7.10D-02 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.14629855D-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: 0.39522 0.60478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 -0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 -0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 0.00000 -0.00000 2.14807 A42 1.92935 -0.00000 -0.00000 0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 0.00000 2.10614 A44 2.24755 -0.00000 -0.00000 0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10839 -0.00000 -0.00000 0.00000 -0.00000 2.10839 A52 2.09817 0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 -0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09349 A66 2.10302 -0.00000 -0.00000 0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 -0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 -0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 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0.00001 -0.00000 0.00001 -2.94914 D8 0.00638 0.00000 0.00000 -0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 -0.00000 0.00000 3.07642 D10 -0.00825 -0.00000 -0.00000 0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 -0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 -0.00000 0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 -0.00000 0.00000 0.08103 D14 -1.35969 -0.00000 -0.00002 -0.00000 -0.00002 -1.35971 D15 2.78519 -0.00000 -0.00002 -0.00000 -0.00002 2.78517 D16 0.73746 -0.00000 -0.00002 -0.00000 -0.00002 0.73744 D17 1.69610 -0.00000 -0.00002 -0.00000 -0.00002 1.69608 D18 -0.44220 -0.00000 -0.00002 -0.00000 -0.00002 -0.44222 D19 -2.48992 -0.00000 -0.00002 -0.00000 -0.00002 -2.48995 D20 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 -0.00000 0.00000 -0.00000 3.13070 D22 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 D23 -3.13526 -0.00000 -0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 -0.00000 0.00000 0.00605 D25 3.13515 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-0.00194 D115 0.00463 -0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 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 0.000035 0.000004 NO Predicted change in Energy=-4.714436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100689 6.703115 2 9 0 -1.707140 11.025980 3.033197 3 9 0 2.316907 9.183278 -0.078967 4 8 0 1.179268 8.317538 4.484316 5 7 0 1.080573 11.284219 4.983509 6 7 0 2.361965 11.070296 5.345125 7 7 0 2.167755 13.017913 4.215784 8 7 0 -0.478476 7.325598 6.511441 9 7 0 3.572286 4.011929 12.032588 10 6 0 2.969809 12.137009 4.863586 11 6 0 0.986146 12.441975 4.309055 12 6 0 0.046441 10.312768 5.238649 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316075 4.393502 15 6 0 -1.256764 7.085936 3.485357 16 6 0 -1.425137 7.892692 5.822011 17 6 0 -2.169912 7.374459 8.070357 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523537 11.316131 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204453 6.282051 10.080699 22 6 0 0.690299 5.670412 10.936741 23 6 0 1.888761 5.153191 10.434664 24 6 0 2.176266 5.255919 9.071132 25 6 0 1.271765 5.867272 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313092 9.636222 0.689992 29 6 0 0.414740 10.538068 0.151303 30 6 0 -0.614915 11.000268 0.959065 31 6 0 -0.705586 10.541009 2.257561 32 1 0 4.028926 12.287441 4.991144 33 1 0 0.050760 12.814644 3.926051 34 1 0 1.005182 7.864191 5.326176 35 1 0 -2.084650 8.969944 4.122704 36 1 0 -2.727083 7.230733 8.979678 37 1 0 -1.118476 6.693119 10.485076 38 1 0 0.472191 5.595940 11.992048 39 1 0 3.102204 4.855687 8.684533 40 1 0 1.487702 5.941794 7.167871 41 1 0 1.940027 8.476312 2.378068 42 1 0 0.523893 10.870666 -0.869992 43 1 0 -1.342561 11.711135 0.596732 44 1 0 -0.908170 10.830488 5.204901 45 1 0 0.196289 9.918730 6.241035 46 1 0 -0.403633 6.452333 3.719979 47 1 0 -2.170084 6.510802 3.625974 48 1 0 -1.192584 7.383744 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380458 3.412000 5.618820 3.010004 0.000000 6 N 6.194146 4.680234 5.743138 3.117281 1.348515 7 N 7.487584 4.514545 5.759476 4.810691 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520607 9 N 9.329093 12.572123 13.229081 9.013391 10.429973 10 C 7.358585 5.143788 5.794794 4.235356 2.076258 11 C 6.300204 3.299491 5.625369 4.132674 1.343207 12 C 3.965941 2.906499 5.891333 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753539 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996608 5.948152 18 C 2.538659 6.272749 8.765816 4.104599 5.463183 19 C 8.172584 11.461547 12.321229 7.984616 9.424867 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627295 10.862467 6.113705 7.256330 22 C 6.060636 9.843568 11.676125 6.991434 8.191954 23 C 6.749771 10.109494 11.267713 6.776659 8.243649 24 C 6.283676 9.210380 9.958325 5.604141 7.365433 25 C 4.971442 7.900721 9.000710 4.471127 6.314659 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356437 4.054412 3.668097 3.342682 32 H 8.275955 6.190904 6.186507 4.912998 3.114369 33 H 6.216886 2.662089 5.861946 4.670027 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848237 37 H 4.411790 8.640065 11.384277 6.627782 7.495416 38 H 6.754909 10.700272 12.727190 8.017050 9.046892 39 H 7.106426 9.650902 9.805288 5.772687 7.688341 40 H 4.913500 7.290507 7.981946 3.597327 5.786078 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029677 44 H 3.697306 2.322255 6.405754 3.345379 2.051825 45 H 3.621531 3.890921 6.706738 2.572183 2.056183 46 H 4.225617 4.805107 5.412152 2.562962 5.210230 47 H 3.540001 4.577395 6.403265 3.901180 5.932553 48 H 4.648209 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798346 12.007618 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852396 0.000000 11 C 2.201777 1.317803 5.759595 11.722063 2.082169 12 C 2.438614 3.586647 3.289182 9.914119 3.466210 13 C 3.203347 4.417492 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133744 10.287099 6.728802 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451668 8.094546 2.300774 7.744592 7.705972 18 C 5.729325 7.612618 1.376286 6.844229 7.034465 19 C 8.872490 11.090193 6.465631 1.159209 9.981147 20 C 6.207568 8.282580 2.455603 5.378172 7.503031 21 C 7.206904 9.241020 3.728765 4.819448 8.460186 22 C 7.951062 10.066773 4.867130 3.501042 9.159490 23 C 7.819173 10.030262 5.070981 2.586522 8.998850 24 C 6.908299 9.155492 4.228859 3.502371 8.104478 25 C 6.045067 8.245798 2.849542 4.821491 7.312961 26 C 3.636327 4.166632 4.412748 11.318213 4.269683 27 C 4.016403 4.537238 5.171994 11.535200 4.479392 28 C 4.982667 4.959587 6.514443 12.860448 5.139799 29 C 5.572318 5.073726 7.181166 13.918531 5.593800 30 C 5.301343 4.735015 6.659631 13.747452 5.421044 31 C 4.384412 4.269167 5.337222 12.509206 4.779866 32 H 2.094159 2.144465 6.873708 10.875410 1.077325 33 H 3.224622 2.146377 6.090481 12.474168 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010555 36 H 7.338299 8.952407 3.340273 7.704739 8.571368 37 H 7.595542 9.492438 4.074237 5.620215 8.828997 38 H 8.815975 10.882596 5.825164 3.481569 9.991930 39 H 7.093727 9.352264 4.862516 3.484591 8.224039 40 H 5.512557 7.697322 2.492323 5.633413 6.774000 41 H 3.963611 4.904611 4.925248 10.761261 4.543012 42 H 6.484291 5.760041 8.249715 14.926873 6.360821 43 H 6.056519 5.208409 7.413727 14.635993 6.081443 44 H 3.281913 3.901858 3.765095 10.638823 4.106363 45 H 2.611304 4.194431 2.693096 8.934749 3.809270 46 H 5.622741 7.068572 2.925825 9.532207 6.708464 47 H 6.654618 7.842655 3.442579 10.482860 7.720389 48 H 5.887550 6.796170 4.133662 11.228726 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056048 4.643754 4.773397 3.903998 4.683941 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731125 8.839309 8.886177 8.882825 9.191946 20 C 7.543385 5.242825 5.252543 4.913264 5.438679 21 C 8.524908 6.305163 6.508578 6.130835 6.726970 22 C 9.479863 7.377958 7.568578 7.321300 7.830573 23 C 9.563690 7.550758 7.589126 7.509245 7.869097 24 C 8.702480 6.692966 6.547915 6.559343 6.807021 25 C 7.656903 5.492804 5.293717 5.201153 5.506810 26 C 3.283850 2.527462 1.516873 2.516005 3.004834 27 C 4.009354 3.634206 2.525313 3.555684 3.569901 28 C 4.590944 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892531 34 H 4.689457 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922110 5.584503 5.823327 4.937121 5.689495 37 H 8.696092 6.479498 6.811935 6.305566 7.012096 38 H 10.303432 8.248522 8.534341 8.253699 8.807562 39 H 9.009677 7.140835 6.878927 7.027151 7.141852 40 H 7.118760 4.990445 4.561760 4.567498 4.733082 41 H 4.512770 3.891164 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738288 27 C 4.829364 7.190209 6.534546 10.544227 7.368999 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431729 7.715895 32 H 7.053436 8.487905 7.718812 10.087102 8.021647 33 H 5.477093 7.190429 7.022121 11.446144 8.014728 34 H 2.480548 4.225114 3.214555 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663365 4.600721 9.539931 5.745620 45 H 2.628581 3.926658 3.452490 7.857410 4.313115 46 H 2.745295 4.784960 4.142602 8.473588 5.016049 47 H 2.699471 4.527521 4.395829 9.379247 5.559914 48 H 3.427649 5.714220 5.375812 10.151179 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893687 6.682492 27 C 8.709646 9.623443 9.377887 8.150413 7.057276 28 C 10.086565 11.005062 10.741862 9.496085 8.423458 29 C 10.820812 11.836201 11.701160 10.515104 9.365093 30 C 10.277853 11.387052 11.412435 10.324431 9.092505 31 C 8.921399 10.049844 10.130362 9.091864 7.832086 32 H 8.938108 9.501664 9.225494 8.337922 7.698451 33 H 8.978842 10.029897 10.219498 9.387436 8.259636 34 H 5.154792 6.032434 5.850375 4.711604 3.528599 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093172 8.715188 7.431275 6.435701 42 H 11.895525 12.902297 12.741571 11.536103 10.405665 43 H 10.987078 12.146548 12.256956 11.219064 9.957267 44 H 6.704991 7.876260 8.210052 7.452336 6.204454 45 H 5.303683 6.351528 6.569730 5.802720 4.636767 46 H 6.366116 7.340963 7.213171 6.059878 4.840195 47 H 6.751260 7.895274 8.042114 7.079212 5.778769 48 H 7.782363 8.869584 8.853204 7.735900 6.466309 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153252 5.736256 6.288617 6.283291 33 H 3.376235 4.281196 4.708283 4.423121 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110482 37 H 8.322774 9.153672 10.512757 11.131992 10.466614 38 H 10.034780 10.649474 12.031935 12.830867 12.333502 39 H 8.112805 8.187435 9.485100 10.598487 10.547782 40 H 5.856726 6.111269 7.459371 8.456311 8.280002 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416841 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333935 8.027180 5.261098 5.198824 37 H 9.092236 9.379524 9.047706 5.700491 6.826215 38 H 10.981853 10.316937 10.832709 7.061366 8.935766 39 H 9.387658 8.350503 9.762144 4.972641 8.039954 40 H 7.076329 7.173786 7.733710 2.705601 5.586093 41 H 3.358089 5.071131 4.978625 3.152771 4.414233 42 H 3.376666 6.974627 5.196627 6.903841 5.945103 43 H 2.129151 6.963897 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381844 2.560853 3.053911 47 H 4.501097 8.582597 6.690338 3.847683 2.510263 48 H 3.199827 7.603749 5.766099 3.659103 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267789 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846344 10.142963 7.364176 5.437885 42 H 10.992450 12.210113 13.901707 11.580872 9.477866 43 H 9.605451 11.090990 13.059179 11.496331 9.191058 44 H 5.524095 6.711357 8.681662 7.993071 5.787296 45 H 4.824065 5.490452 7.199777 6.328462 4.282849 46 H 5.802478 6.807020 8.362272 6.283866 3.965571 47 H 5.430533 6.941643 8.820985 7.491692 5.123300 48 H 6.718704 8.074663 9.859147 7.989129 5.622515 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190562858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792135791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2946 2889. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000013 0.000003818 0.000001215 2 9 0.000002230 0.000003258 0.000001484 3 9 -0.000001414 -0.000001100 -0.000000648 4 8 -0.000000661 -0.000000809 -0.000000404 5 7 0.000003442 -0.000000800 0.000000413 6 7 0.000003212 -0.000002576 -0.000000199 7 7 0.000005252 -0.000002016 0.000000443 8 7 -0.000001098 0.000000804 -0.000000030 9 7 -0.000003123 -0.000005858 -0.000002514 10 6 0.000004387 -0.000003279 -0.000000122 11 6 0.000004540 -0.000000531 0.000000763 12 6 0.000002225 0.000000434 0.000000586 13 6 0.000000269 0.000000612 0.000000236 14 6 -0.000000720 0.000002329 0.000000621 15 6 -0.000002663 0.000002577 0.000000283 16 6 -0.000000661 0.000002156 0.000000550 17 6 -0.000000474 0.000002542 0.000000722 18 6 -0.000000959 0.000000944 0.000000109 19 6 -0.000002743 -0.000004730 -0.000002060 20 6 -0.000001406 -0.000000523 -0.000000413 21 6 -0.000001011 -0.000000517 -0.000000365 22 6 -0.000001417 -0.000001900 -0.000000906 23 6 -0.000002271 -0.000003304 -0.000001542 24 6 -0.000002708 -0.000003313 -0.000001561 25 6 -0.000002265 -0.000001925 -0.000001080 26 6 0.000000388 0.000000864 0.000000327 27 6 -0.000000582 -0.000000229 -0.000000192 28 6 -0.000000501 -0.000000053 -0.000000046 29 6 0.000000417 0.000001298 0.000000469 30 6 0.000001321 0.000002420 0.000001026 31 6 0.000001243 0.000002189 0.000000993 32 1 0.000004647 -0.000004621 -0.000000532 33 1 0.000004874 0.000000770 0.000001241 34 1 -0.000000907 -0.000000834 -0.000000435 35 1 0.000000035 0.000003458 0.000001105 36 1 -0.000000222 0.000003014 0.000000917 37 1 -0.000000298 0.000000542 0.000000114 38 1 -0.000001098 -0.000001891 -0.000000810 39 1 -0.000003397 -0.000004385 -0.000002090 40 1 -0.000002614 -0.000001919 -0.000001158 41 1 -0.000001336 -0.000001247 -0.000000680 42 1 0.000000428 0.000001419 0.000000520 43 1 0.000002109 0.000003428 0.000001521 44 1 0.000002829 0.000001673 0.000001106 45 1 0.000002112 -0.000000036 0.000000442 46 1 -0.000003366 0.000001397 -0.000000239 47 1 -0.000003332 0.000003698 0.000000497 48 1 -0.000002701 0.000002752 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 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= -3.64D-11 DEPred=-4.71D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.05388992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75239 0.24761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 -0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 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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=-4.168478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100680 6.703112 2 9 0 -1.707136 11.025985 3.033202 3 9 0 2.316902 9.183277 -0.078971 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080579 11.284214 4.983508 6 7 0 2.361972 11.070287 5.345115 7 7 0 2.167760 13.017910 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572289 4.011943 12.032595 10 6 0 2.969816 12.137001 4.863577 11 6 0 0.986150 12.441974 4.309061 12 6 0 0.046446 10.312763 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316075 4.393502 15 6 0 -1.256770 7.085938 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169915 7.374450 8.070354 18 6 0 -0.876122 7.028283 7.795046 19 6 0 2.818158 4.523548 11.316136 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204460 6.282041 10.080698 22 6 0 0.690292 5.670406 10.936740 23 6 0 1.888761 5.153198 10.434667 24 6 0 2.176273 5.255936 9.071138 25 6 0 1.271771 5.867285 8.223119 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991249 28 6 0 1.313089 9.636222 0.689990 29 6 0 0.414739 10.538072 0.151305 30 6 0 -0.614914 11.000273 0.959068 31 6 0 -0.705585 10.541011 2.257563 32 1 0 4.028934 12.287430 4.991130 33 1 0 0.050762 12.814646 3.926064 34 1 0 1.005182 7.864186 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727088 7.230722 8.979673 37 1 0 -1.118490 6.693098 10.485072 38 1 0 0.472179 5.595926 11.992046 39 1 0 3.102217 4.855715 8.684542 40 1 0 1.487713 5.941814 7.167876 41 1 0 1.940023 8.476307 2.378063 42 1 0 0.523891 10.870672 -0.869990 43 1 0 -1.342559 11.711143 0.596738 44 1 0 -0.908165 10.830486 5.204905 45 1 0 0.196297 9.918725 6.241035 46 1 0 -0.403640 6.452333 3.719974 47 1 0 -2.170091 6.510805 3.625972 48 1 0 -1.192592 7.383748 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781975 0.000000 5 N 5.380466 3.411998 5.618818 3.010006 0.000000 6 N 6.194157 4.680229 5.743130 3.117280 1.348515 7 N 7.487591 4.514541 5.759477 4.810694 2.185650 8 N 2.551247 5.224998 7.395853 2.800231 4.520604 9 N 9.329093 12.572118 13.229086 9.013391 10.429964 10 C 7.358595 5.143783 5.794788 4.235357 2.076258 11 C 6.300211 3.299489 5.625374 4.132678 1.343207 12 C 3.965949 2.906498 5.891332 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753534 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238651 9.477071 4.996610 5.948158 18 C 2.538659 6.272748 8.765817 4.104601 5.463183 19 C 8.172585 11.461543 12.321233 7.984616 9.424859 20 C 3.975885 7.546075 9.495914 4.779377 6.238427 21 C 4.689342 8.627295 10.862472 6.113710 7.256335 22 C 6.060636 9.843567 11.676130 6.991438 8.191956 23 C 6.749772 10.109490 11.267716 6.776660 8.243643 24 C 6.283676 9.210374 9.958327 5.604138 7.365418 25 C 4.971442 7.900715 9.000711 4.471124 6.314646 26 C 5.202104 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526342 1.356436 4.054412 3.668097 3.342679 32 H 8.275965 6.190898 6.186497 4.912999 3.114369 33 H 6.216890 2.662089 5.861957 4.670032 2.126249 34 H 4.149046 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014409 36 H 2.443359 7.127751 10.550513 6.053844 6.848245 37 H 4.411789 8.640068 11.384283 6.627789 7.495429 38 H 6.754909 10.700272 12.727197 8.017055 9.046898 39 H 7.106427 9.650893 9.805288 5.772681 7.688320 40 H 4.913501 7.290499 7.981944 3.597317 5.786057 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697312 2.322255 6.405755 3.345379 2.051825 45 H 3.621542 3.890921 6.706737 2.572182 2.056183 46 H 4.225613 4.805107 5.412152 2.562962 5.210230 47 H 3.539993 4.577395 6.403266 3.901180 5.932553 48 H 4.648204 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683937 0.000000 9 N 9.798340 12.007608 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852389 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586647 3.289178 9.914111 3.466210 13 C 3.203345 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694651 6.888340 3.133747 10.287106 6.728801 16 C 4.966564 6.461946 1.301183 8.865994 6.184528 17 C 6.451677 8.094551 2.300774 7.744593 7.705981 18 C 5.729330 7.612619 1.376286 6.844230 7.034469 19 C 8.872485 11.090184 6.465631 1.159209 9.981141 20 C 6.207570 8.282578 2.455603 5.378172 7.503032 21 C 7.206914 9.241026 3.728765 4.819448 8.460197 22 C 7.951070 10.066776 4.867131 3.501042 9.159497 23 C 7.819170 10.030256 5.070981 2.586522 8.998846 24 C 6.908285 9.155477 4.228859 3.502372 8.104463 25 C 6.045054 8.245784 2.849542 4.821491 7.312948 26 C 3.636322 4.166633 4.412748 11.318212 4.269679 27 C 4.016397 4.537240 5.171994 11.535202 4.479388 28 C 4.982659 4.959587 6.514444 12.860450 5.139793 29 C 5.572310 5.073725 7.181166 13.918532 5.593792 30 C 5.301336 4.735012 6.659631 13.747451 5.421036 31 C 4.384406 4.269164 5.337221 12.509203 4.779860 32 H 2.094159 2.144465 6.873708 10.875404 1.077325 33 H 3.224622 2.146377 6.090477 12.474156 3.139906 34 H 3.481426 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338311 8.952414 3.340273 7.704739 8.571379 37 H 7.595562 9.492452 4.074239 5.620215 8.829016 38 H 8.815988 10.882604 5.825165 3.481569 9.991942 39 H 7.093704 9.352242 4.862516 3.484592 8.224015 40 H 5.512533 7.697301 2.492322 5.633413 6.773977 41 H 3.963606 4.904614 4.925250 10.761265 4.543009 42 H 6.484282 5.760038 8.249715 14.926874 6.360812 43 H 6.056511 5.208404 7.413727 14.635990 6.081434 44 H 3.281914 3.901858 3.765090 10.638812 4.106363 45 H 2.611306 4.194431 2.693091 8.934738 3.809271 46 H 5.622739 7.068574 2.925830 9.532217 6.708464 47 H 6.654617 7.842655 3.442583 10.482869 7.720388 48 H 5.887546 6.796171 4.133665 11.228734 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056052 4.643758 4.773399 3.903998 4.683939 18 C 6.702850 4.263110 4.240455 3.656938 4.326853 19 C 10.731115 8.839301 8.886175 8.882827 9.191954 20 C 7.543381 5.242821 5.252543 4.913265 5.438683 21 C 8.524911 6.305165 6.508581 6.130836 6.726972 22 C 9.479863 7.377958 7.568580 7.321302 7.830577 23 C 9.563682 7.550751 7.589124 7.509246 7.869104 24 C 8.702465 6.692954 6.547910 6.559344 6.807030 25 C 7.656890 5.492791 5.293712 5.201153 5.506818 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555684 3.569901 28 C 4.590948 4.769947 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637694 7.567136 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922115 5.584508 5.823329 4.937120 5.689493 37 H 8.696102 6.479506 6.811941 6.305567 7.012096 38 H 10.303436 8.248525 8.534344 8.253700 8.807565 39 H 9.009656 7.140818 6.878920 7.027152 7.141863 40 H 7.118740 4.990427 4.561752 4.567498 4.733093 41 H 4.512775 3.891165 2.721137 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038543 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072514 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487916 7.718818 10.087098 8.021650 33 H 5.477092 7.190429 7.022118 11.446133 8.014722 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579575 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560184 9.809270 44 H 3.046099 4.663367 4.600718 9.539921 5.745614 45 H 2.628583 3.926665 3.452490 7.857400 4.313110 46 H 2.745295 4.784959 4.142605 8.473598 5.016055 47 H 2.699471 4.527517 4.395830 9.379256 5.559918 48 H 3.427649 5.714218 5.375814 10.151186 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055600 9.005370 7.893684 6.682489 27 C 8.709650 9.623446 9.377889 8.150412 7.057274 28 C 10.086569 11.005066 10.741864 9.496085 8.423457 29 C 10.820815 11.836204 11.701160 10.515102 9.365092 30 C 10.277855 11.387054 11.412434 10.324427 9.092501 31 C 8.921400 10.049845 10.130360 9.091860 7.832082 32 H 8.938121 9.501674 9.225491 8.337908 7.698438 33 H 8.978841 10.029893 10.219488 9.387421 8.259623 34 H 5.154796 6.032437 5.850375 4.711601 3.528595 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291212 9.093177 8.715191 7.431275 6.435700 42 H 11.895528 12.902300 12.741572 11.536102 10.405664 43 H 10.987079 12.146548 12.256954 11.219060 9.957263 44 H 6.704991 7.876257 8.210043 7.452323 6.204442 45 H 5.303686 6.351527 6.569721 5.802705 4.636752 46 H 6.366119 7.340968 7.213180 6.059890 4.840207 47 H 6.751260 7.895277 8.042121 7.079224 5.778780 48 H 7.782365 8.869588 8.853210 7.735909 6.466317 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736246 6.288606 6.283281 33 H 3.376242 4.281205 4.708293 4.423130 3.540923 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258837 9.530389 9.937290 9.110483 37 H 8.322779 9.153678 10.512763 11.131997 10.466618 38 H 10.034784 10.649480 12.031941 12.830871 12.333504 39 H 8.112800 8.187432 9.485098 10.598483 10.547777 40 H 5.856719 6.111264 7.459367 8.456307 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448511 48 H 2.664249 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333949 8.027180 5.261101 5.198824 37 H 9.092240 9.379548 9.047712 5.700498 6.826215 38 H 10.981855 10.316954 10.832709 7.061371 8.935766 39 H 9.387651 8.350478 9.762124 4.972635 8.039953 40 H 7.076323 7.173762 7.733692 2.705591 5.586093 41 H 3.358089 5.071126 4.978634 3.152772 4.414233 42 H 3.376667 6.974615 5.196636 6.903842 5.945103 43 H 2.129151 6.963886 3.774052 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390063 3.254261 46 H 4.352828 7.437197 6.381848 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199828 7.603745 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846351 10.142969 7.364174 5.437881 42 H 10.992450 12.210118 13.901712 11.580870 9.477863 43 H 9.605451 11.090993 13.059180 11.496325 9.191053 44 H 5.524098 6.711362 8.681661 7.993054 5.787279 45 H 4.824072 5.490463 7.199780 6.328441 4.282827 46 H 5.802476 6.807021 8.362276 6.283880 3.965586 47 H 5.430528 6.941639 8.820986 7.491708 5.123316 48 H 6.718702 8.074663 9.859149 7.989140 5.622525 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074914 4.769185 4.904310 48 H 3.318259 5.105218 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190928119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792501053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2864. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3035 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000003846 0.000001220 2 9 0.000002230 0.000003248 0.000001481 3 9 -0.000001420 -0.000001098 -0.000000637 4 8 -0.000000652 -0.000000837 -0.000000387 5 7 0.000003287 -0.000000836 0.000000439 6 7 0.000003212 -0.000002592 -0.000000164 7 7 0.000005243 -0.000002053 0.000000417 8 7 -0.000001086 0.000000759 -0.000000016 9 7 -0.000003071 -0.000005911 -0.000002475 10 6 0.000004416 -0.000003166 -0.000000126 11 6 0.000004599 -0.000000579 0.000000726 12 6 0.000002235 0.000000460 0.000000592 13 6 0.000000264 0.000000668 0.000000272 14 6 -0.000000694 0.000002333 0.000000600 15 6 -0.000002669 0.000002558 0.000000267 16 6 -0.000000715 0.000002180 0.000000548 17 6 -0.000000422 0.000002549 0.000000721 18 6 -0.000000985 0.000000947 0.000000135 19 6 -0.000002909 -0.000004605 -0.000002208 20 6 -0.000001415 -0.000000509 -0.000000454 21 6 -0.000000975 -0.000000518 -0.000000312 22 6 -0.000001341 -0.000001919 -0.000000917 23 6 -0.000002242 -0.000003337 -0.000001461 24 6 -0.000002745 -0.000003327 -0.000001518 25 6 -0.000002237 -0.000001959 -0.000001083 26 6 0.000000322 0.000000895 0.000000339 27 6 -0.000000592 -0.000000230 -0.000000157 28 6 -0.000000502 -0.000000006 -0.000000154 29 6 0.000000401 0.000001293 0.000000501 30 6 0.000001326 0.000002390 0.000001074 31 6 0.000001298 0.000002165 0.000000928 32 1 0.000004646 -0.000004627 -0.000000518 33 1 0.000004904 0.000000770 0.000001237 34 1 -0.000000901 -0.000000823 -0.000000455 35 1 0.000000034 0.000003444 0.000001108 36 1 -0.000000218 0.000003006 0.000000919 37 1 -0.000000297 0.000000571 0.000000113 38 1 -0.000001092 -0.000001868 -0.000000843 39 1 -0.000003416 -0.000004401 -0.000002100 40 1 -0.000002628 -0.000001934 -0.000001158 41 1 -0.000001314 -0.000001258 -0.000000662 42 1 0.000000431 0.000001408 0.000000533 43 1 0.000002108 0.000003420 0.000001517 44 1 0.000002867 0.000001660 0.000001118 45 1 0.000002111 -0.000000029 0.000000415 46 1 -0.000003367 0.000001402 -0.000000240 47 1 -0.000003328 0.000003704 0.000000499 48 1 -0.000002695 0.000002746 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005911 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000026 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= -8.64D-12 DEPred=-4.17D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.52469585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 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3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.157732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100719 6.703127 2 9 0 -1.707150 11.025969 3.033182 3 9 0 2.316923 9.183279 -0.078955 4 8 0 1.179272 8.317556 4.484328 5 7 0 1.080557 11.284233 4.983511 6 7 0 2.361944 11.070324 5.345151 7 7 0 2.167741 13.017924 4.215780 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572280 4.011889 12.032567 10 6 0 2.969790 12.137035 4.863609 11 6 0 0.986135 12.441979 4.309038 12 6 0 0.046427 10.312780 5.238647 13 6 0 0.063906 9.133640 4.236213 14 6 0 -1.255961 8.316074 4.393503 15 6 0 -1.256747 7.085930 3.485365 16 6 0 -1.425135 7.892697 5.822013 17 6 0 -2.169901 7.374484 8.070368 18 6 0 -0.876116 7.028294 7.795051 19 6 0 2.818151 4.523506 11.316114 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204433 6.282077 10.080704 22 6 0 0.690317 5.670428 10.936741 23 6 0 1.888758 5.153170 10.434653 24 6 0 2.176246 5.255872 9.071116 25 6 0 1.271748 5.867234 8.223103 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219477 9.178812 1.991259 28 6 0 1.313102 9.636220 0.689997 29 6 0 0.414746 10.538056 0.151300 30 6 0 -0.614917 11.000253 0.959055 31 6 0 -0.705589 10.541000 2.257552 32 1 0 4.028903 12.287475 4.991184 33 1 0 0.050753 12.814637 3.926012 34 1 0 1.005183 7.864204 5.326185 35 1 0 -2.084650 8.969936 4.122698 36 1 0 -2.727068 7.230766 8.979692 37 1 0 -1.118440 6.693174 10.485088 38 1 0 0.472223 5.595977 11.992052 39 1 0 3.102168 4.855612 8.684509 40 1 0 1.487670 5.941736 7.167855 41 1 0 1.940039 8.476324 2.378083 42 1 0 0.523901 10.870650 -0.869996 43 1 0 -1.342566 11.711113 0.596715 44 1 0 -0.908187 10.830496 5.204890 45 1 0 0.196270 9.918747 6.241035 46 1 0 -0.403612 6.452335 3.719994 47 1 0 -2.170063 6.510790 3.625980 48 1 0 -1.192563 7.383733 2.440350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650077 4.215774 4.781975 0.000000 5 N 5.380432 3.412007 5.618823 3.010000 0.000000 6 N 6.194115 4.680245 5.743160 3.117284 1.348515 7 N 7.487560 4.514555 5.759471 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520616 9 N 9.329092 12.572137 13.229065 9.013388 10.429998 10 C 7.358556 5.143802 5.794812 4.235354 2.076258 11 C 6.300184 3.299496 5.625354 4.132661 1.343207 12 C 3.965918 2.906500 5.891334 2.415212 1.441611 13 C 3.993311 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753555 3.991395 5.465745 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238647 9.477066 4.996601 5.948134 18 C 2.538659 6.272752 8.765810 4.104595 5.463181 19 C 8.172584 11.461559 12.321214 7.984613 9.424889 20 C 3.975885 7.546084 9.495903 4.779372 6.238437 21 C 4.689343 8.627296 10.862453 6.113692 7.256317 22 C 6.060637 9.843571 11.676109 6.991422 8.191950 23 C 6.749771 10.109505 11.267700 6.776656 8.243669 24 C 6.283674 9.210397 9.958318 5.604149 7.365472 25 C 4.971440 7.900737 9.000706 4.471137 6.314696 26 C 5.202096 2.364524 3.614915 2.348165 2.873065 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737240 3.611890 2.346640 4.928514 4.934607 30 C 6.828643 2.344278 3.602020 4.779490 4.376245 31 C 5.526334 1.356437 4.054412 3.668097 3.342688 32 H 8.275923 6.190919 6.186536 4.912999 3.114370 33 H 6.216872 2.662086 5.861915 4.670011 2.126249 34 H 4.149035 4.755141 5.716306 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127746 10.550509 6.053833 6.848216 37 H 4.411792 8.640057 11.384259 6.627761 7.495383 38 H 6.754911 10.700272 12.727170 8.017034 9.046877 39 H 7.106424 9.650924 9.805285 5.772703 7.688399 40 H 4.913497 7.290529 7.981949 3.597352 5.786136 41 H 6.502930 4.497981 2.584350 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263171 2.557091 4.498704 5.743643 5.029685 44 H 3.697284 2.322255 6.405753 3.345378 2.051826 45 H 3.621500 3.890921 6.706740 2.572182 2.056182 46 H 4.225631 4.805106 5.412151 2.562963 5.210228 47 H 3.540026 4.577394 6.403264 3.901181 5.932553 48 H 4.648224 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683946 0.000000 9 N 9.798365 12.007646 7.607373 0.000000 10 C 1.318799 1.356071 6.144578 10.852417 0.000000 11 C 2.201777 1.317803 5.759604 11.722093 2.082169 12 C 2.438614 3.586647 3.289194 9.914142 3.466210 13 C 3.203353 4.417489 2.956325 9.966150 4.225893 14 C 4.645510 5.818996 2.463977 10.009655 5.716442 15 C 5.694658 6.888337 3.133732 10.287074 6.728806 16 C 4.966556 6.461942 1.301183 8.865991 6.184522 17 C 6.451640 8.094529 2.300774 7.744592 7.705947 18 C 5.729315 7.612616 1.376286 6.844228 7.034456 19 C 8.872506 11.090218 6.465629 1.159209 9.981165 20 C 6.207567 8.282587 2.455602 5.378171 7.503031 21 C 7.206876 9.241005 3.728763 4.819448 8.460160 22 C 7.951044 10.066767 4.867129 3.501042 9.159472 23 C 7.819185 10.030282 5.070979 2.586522 8.998863 24 C 6.908339 9.155534 4.228858 3.502371 8.104519 25 C 6.045104 8.245836 2.849542 4.821490 7.312999 26 C 3.636342 4.166631 4.412749 11.318213 4.269694 27 C 4.016422 4.537233 5.171992 11.535192 4.479406 28 C 4.982689 4.959585 6.514441 12.860438 5.139818 29 C 5.572340 5.073730 7.181165 13.918526 5.593821 30 C 5.301363 4.735023 6.659633 13.747455 5.421064 31 C 4.384428 4.269173 5.337225 12.509211 4.779882 32 H 2.094159 2.144465 6.873711 10.875426 1.077325 33 H 3.224622 2.146376 6.090492 12.474203 3.139906 34 H 3.481432 5.398646 1.973873 8.148980 4.725542 35 H 5.067368 5.871772 3.315077 10.915544 6.010559 36 H 7.338266 8.952386 3.340273 7.704739 8.571336 37 H 7.595490 9.492401 4.074235 5.620216 8.828945 38 H 8.815941 10.882577 5.825162 3.481570 9.991896 39 H 7.093793 9.352328 4.862516 3.484590 8.224106 40 H 5.512624 7.697381 2.492323 5.633413 6.774065 41 H 3.963626 4.904601 4.925244 10.761248 4.543020 42 H 6.484314 5.760045 8.249714 14.926867 6.360843 43 H 6.056538 5.208421 7.413730 14.635999 6.081464 44 H 3.281912 3.901860 3.765110 10.638851 4.106363 45 H 2.611299 4.194432 2.693109 8.934777 3.809267 46 H 5.622745 7.068566 2.925809 9.532175 6.708465 47 H 6.654622 7.842653 3.442565 10.482830 7.720391 48 H 5.887559 6.796169 4.133652 11.228700 6.766923 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435247 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864828 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643741 4.773391 3.903999 4.683948 18 C 6.702854 4.263113 4.240454 3.656937 4.326846 19 C 10.731152 8.839331 8.886181 8.882821 9.191924 20 C 7.543396 5.242835 5.252544 4.913262 5.438667 21 C 8.524903 6.305158 6.508570 6.130832 6.726964 22 C 9.479866 7.377960 7.568573 7.321297 7.830562 23 C 9.563714 7.550777 7.589129 7.509241 7.869077 24 C 8.702522 6.693001 6.547927 6.559339 6.806994 25 C 7.656941 5.492838 5.293730 5.201150 5.506784 26 C 3.283840 2.527463 1.516873 2.516005 3.004834 27 C 4.009340 3.634206 2.525313 3.555684 3.569901 28 C 4.590931 4.769949 3.793248 4.696683 4.574077 29 C 4.608491 5.105634 4.333819 5.071958 5.082032 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268676 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567143 33 H 1.077275 2.825299 3.694068 4.707772 5.892521 34 H 4.689454 2.631045 1.919768 2.487338 3.018386 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584488 5.823320 4.937122 5.689504 37 H 8.696067 6.479476 6.811920 6.305563 7.012098 38 H 10.303425 8.248516 8.534332 8.253695 8.807555 39 H 9.009734 7.140882 6.878946 7.027148 7.141818 40 H 7.118815 4.990495 4.561784 4.567495 4.733047 41 H 4.512753 3.891164 2.721137 3.781800 3.657691 42 H 5.431862 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176909 4.172754 2.770280 2.157228 1.088271 47 H 6.753307 4.687072 3.498906 2.164192 1.088442 48 H 5.815889 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427313 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265298 6.738287 27 C 4.829363 7.190205 6.534542 10.544220 7.368994 28 C 6.072512 8.468567 7.878816 11.887783 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827669 8.132339 7.910469 12.688692 9.048797 31 C 4.498515 6.779369 6.559883 11.431734 7.715897 32 H 7.053431 8.487875 7.718799 10.087115 8.021642 33 H 5.477094 7.190427 7.022130 11.446177 8.014746 34 H 2.480545 4.225106 3.214550 7.094109 3.811791 35 H 2.117328 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720410 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928046 42 H 7.579574 9.970449 9.581586 13.930223 10.590078 43 H 6.472315 8.680225 8.600140 13.560191 9.809274 44 H 3.046102 4.663357 4.600728 9.539957 5.745635 45 H 2.628576 3.926639 3.452491 7.857437 4.313128 46 H 2.745294 4.784964 4.142593 8.473558 5.016031 47 H 2.699472 4.527532 4.395824 9.379219 5.559899 48 H 3.427650 5.714226 5.375807 10.151155 6.475838 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055591 9.005371 7.893695 6.682501 27 C 8.709633 9.623431 9.377880 8.150413 7.057278 28 C 10.086554 11.005050 10.741854 9.496084 8.423459 29 C 10.820804 11.836193 11.701156 10.515106 9.365096 30 C 10.277848 11.387049 11.412437 10.324438 9.092512 31 C 8.921395 10.049842 10.130366 9.091875 7.832097 32 H 8.938073 9.501637 9.225501 8.337962 7.698487 33 H 8.978847 10.029909 10.219527 9.387477 8.259674 34 H 5.154779 6.032423 5.850372 4.711612 3.528609 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291191 9.093155 8.715176 7.431271 6.435699 42 H 11.895516 12.902288 12.741566 11.536103 10.405667 43 H 10.987075 12.146547 12.256961 11.219074 9.957276 44 H 6.704994 7.876270 8.210076 7.452372 6.204489 45 H 5.303677 6.351531 6.569754 5.802763 4.636809 46 H 6.366104 7.340946 7.213143 6.059842 4.840162 47 H 6.751257 7.895265 8.042089 7.079175 5.778734 48 H 7.782356 8.869572 8.853183 7.735873 6.466285 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153521 5.153273 5.736283 6.288647 6.283317 33 H 3.376215 4.281169 4.708254 4.423094 3.540895 34 H 3.182158 3.591079 4.972835 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036204 36 H 7.235172 8.258831 9.530384 9.937286 9.110479 37 H 8.322760 9.153654 10.512741 11.131979 10.466603 38 H 10.034770 10.649458 12.031920 12.830856 12.333495 39 H 8.112819 8.187441 9.485104 10.598493 10.547795 40 H 5.856743 6.111279 7.459378 8.456320 8.280015 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524559 5.913840 5.448509 48 H 2.664249 3.040054 3.796813 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739193 0.000000 33 H 2.919801 4.151888 0.000000 34 H 4.416841 5.368467 5.232419 0.000000 35 H 2.801574 7.009698 4.402312 3.495438 0.000000 36 H 7.760875 9.333898 8.027177 5.261089 5.198827 37 H 9.092225 9.379463 9.047695 5.700471 6.826216 38 H 10.981848 10.316893 10.832714 7.061352 8.935767 39 H 9.387674 8.350573 9.762198 4.972657 8.039954 40 H 7.076346 7.173853 7.733759 2.705628 5.586093 41 H 3.358089 5.071147 4.978599 3.152768 4.414233 42 H 3.376666 6.974659 5.196600 6.903840 5.945102 43 H 2.129151 6.963924 3.774032 6.532880 4.527394 44 H 2.968443 5.152021 2.547922 3.531938 2.452935 45 H 4.131427 4.675690 3.710348 2.390071 3.254257 46 H 4.352828 7.437202 6.381832 2.560844 3.053911 47 H 4.501096 8.582602 6.690331 3.847676 2.510263 48 H 3.199827 7.603759 5.766085 3.659096 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180131 8.846324 10.142943 7.364177 5.437893 42 H 10.992448 12.210100 13.901695 11.580877 9.477873 43 H 9.605449 11.090981 13.059175 11.496346 9.191072 44 H 5.524085 6.711343 8.681664 7.993118 5.787342 45 H 4.824043 5.490425 7.199770 6.328518 4.282910 46 H 5.802484 6.807017 8.362259 6.283822 3.965526 47 H 5.430548 6.941653 8.820982 7.491646 5.123252 48 H 6.718713 8.074663 9.859138 7.989095 5.622482 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327992 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318257 5.105216 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190489085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792061987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000014 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1369 192. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3236 2943. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000137 0.000003680 0.000001125 2 9 0.000002219 0.000003274 0.000001485 3 9 -0.000001321 -0.000001131 -0.000000701 4 8 -0.000000768 -0.000000824 -0.000000439 5 7 0.000003694 -0.000000746 0.000000056 6 7 0.000003197 -0.000002473 0.000000097 7 7 0.000005395 -0.000001969 0.000000273 8 7 -0.000001227 0.000000754 0.000000115 9 7 -0.000003142 -0.000005841 -0.000002491 10 6 0.000004358 -0.000003515 -0.000000190 11 6 0.000004360 -0.000000269 0.000001188 12 6 0.000002095 0.000000188 0.000000522 13 6 0.000000388 0.000000724 0.000000156 14 6 -0.000000809 0.000002216 0.000000600 15 6 -0.000002571 0.000002598 0.000000329 16 6 -0.000000389 0.000002216 0.000000552 17 6 -0.000000329 0.000002596 0.000000716 18 6 -0.000000938 0.000000876 0.000000040 19 6 -0.000002599 -0.000004832 -0.000002004 20 6 -0.000001364 -0.000000514 -0.000000481 21 6 -0.000001010 -0.000000523 -0.000000491 22 6 -0.000001334 -0.000001932 -0.000000889 23 6 -0.000002426 -0.000003223 -0.000001563 24 6 -0.000002660 -0.000003338 -0.000001540 25 6 -0.000002435 -0.000001817 -0.000001037 26 6 0.000000302 0.000000879 0.000000386 27 6 -0.000000547 -0.000000183 -0.000000309 28 6 -0.000000678 0.000000007 0.000000169 29 6 0.000000428 0.000001283 0.000000433 30 6 0.000001415 0.000002375 0.000000909 31 6 0.000001305 0.000002159 0.000001111 32 1 0.000004631 -0.000004591 -0.000000557 33 1 0.000004828 0.000000678 0.000001212 34 1 -0.000000881 -0.000000842 -0.000000400 35 1 0.000000014 0.000003511 0.000001120 36 1 -0.000000224 0.000003075 0.000000912 37 1 -0.000000322 0.000000544 0.000000119 38 1 -0.000001084 -0.000001896 -0.000000835 39 1 -0.000003412 -0.000004383 -0.000002078 40 1 -0.000002620 -0.000001918 -0.000001131 41 1 -0.000001307 -0.000001274 -0.000000714 42 1 0.000000398 0.000001418 0.000000564 43 1 0.000002102 0.000003436 0.000001516 44 1 0.000002830 0.000001694 0.000001076 45 1 0.000002117 0.000000021 0.000000444 46 1 -0.000003412 0.000001398 -0.000000242 47 1 -0.000003390 0.000003646 0.000000487 48 1 -0.000002737 0.000002787 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000002042 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 0.000000056 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= 4.41D-11 DEPred=-1.16D-11 R=-3.81D+00 Trust test=-3.81D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.81760732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.698887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901580 8.100647 6.703098 2 9 0 -1.707126 11.025996 3.033218 3 9 0 2.316886 9.183280 -0.078983 4 8 0 1.179262 8.317512 4.484298 5 7 0 1.080595 11.284198 4.983507 6 7 0 2.361994 11.070257 5.345087 7 7 0 2.167773 13.017899 4.215792 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572294 4.011987 12.032618 10 6 0 2.969835 12.136974 4.863554 11 6 0 0.986160 12.441971 4.309083 12 6 0 0.046461 10.312750 5.238652 13 6 0 0.063909 9.133620 4.236205 14 6 0 -1.255969 8.316075 4.393500 15 6 0 -1.256789 7.085943 3.485346 16 6 0 -1.425140 7.892684 5.822006 17 6 0 -2.169926 7.374423 8.070342 18 6 0 -0.876127 7.028274 7.795042 19 6 0 2.818163 4.523581 11.316153 20 6 0 0.069863 6.386681 8.713199 21 6 0 -0.204479 6.282019 10.080693 22 6 0 0.690276 5.670394 10.936741 23 6 0 1.888764 5.153221 10.434679 24 6 0 2.176292 5.255982 9.071155 25 6 0 1.271788 5.867320 8.223131 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219458 9.178802 1.991240 28 6 0 1.313079 9.636227 0.689985 29 6 0 0.414734 10.538085 0.151308 30 6 0 -0.614913 11.000289 0.959079 31 6 0 -0.705581 10.541021 2.257572 32 1 0 4.028957 12.287393 4.991088 33 1 0 0.050767 12.814654 3.926109 34 1 0 1.005182 7.864171 5.326162 35 1 0 -2.084650 8.969955 4.122711 36 1 0 -2.727103 7.230686 8.979658 37 1 0 -1.118524 6.693048 10.485060 38 1 0 0.472149 5.595896 11.992043 39 1 0 3.102250 4.855787 8.684567 40 1 0 1.487743 5.941867 7.167892 41 1 0 1.940012 8.476296 2.378047 42 1 0 0.523884 10.870691 -0.869985 43 1 0 -1.342554 11.711167 0.596757 44 1 0 -0.908148 10.830477 5.204917 45 1 0 0.196316 9.918706 6.241035 46 1 0 -0.403662 6.452329 3.719957 47 1 0 -2.170113 6.510817 3.625964 48 1 0 -1.192614 7.383759 2.440334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842768 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781975 0.000000 5 N 5.380493 3.411991 5.618815 3.010011 0.000000 6 N 6.194189 4.680217 5.743105 3.117277 1.348515 7 N 7.487616 4.514532 5.759482 4.810706 2.185649 8 N 2.551247 5.224991 7.395858 2.800230 4.520594 9 N 9.329093 12.572104 13.229104 9.013395 10.429937 10 C 7.358626 5.143769 5.794767 4.235360 2.076257 11 C 6.300231 3.299485 5.625391 4.132692 1.343207 12 C 3.965973 2.906497 5.891331 2.415214 1.441612 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789685 2.436924 3.823270 15 C 3.753517 3.991396 5.465749 2.906718 5.033209 16 C 1.731891 4.204105 7.105637 2.958522 4.299321 17 C 1.712331 6.238653 9.477075 4.996618 5.948174 18 C 2.538659 6.272744 8.765823 4.104605 5.463184 19 C 8.172585 11.461529 12.321250 7.984620 9.424833 20 C 3.975885 7.546067 9.495923 4.779381 6.238418 21 C 4.689340 8.627292 10.862487 6.113723 7.256343 22 C 6.060635 9.843561 11.676147 6.991449 8.191956 23 C 6.749772 10.109478 11.267731 6.776663 8.243621 24 C 6.283677 9.210357 9.958336 5.604132 7.365379 25 C 4.971444 7.900700 9.000718 4.471115 6.314608 26 C 5.202110 2.364523 3.614915 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604801 29 C 7.737247 3.611890 2.346640 4.928514 4.934592 30 C 6.828654 2.344278 3.602020 4.779490 4.376228 31 C 5.526349 1.356436 4.054412 3.668096 3.342672 32 H 8.275999 6.190882 6.186463 4.912998 3.114369 33 H 6.216903 2.662093 5.861991 4.670049 2.126249 34 H 4.149055 4.755138 5.716311 0.971883 3.437976 35 H 2.842792 2.357292 6.088782 3.348066 4.014407 36 H 2.443358 7.127754 10.550517 6.053852 6.848265 37 H 4.411787 8.640071 11.384301 6.627809 7.495456 38 H 6.754907 10.700269 12.727216 8.017071 9.046908 39 H 7.106428 9.650871 9.805294 5.772667 7.688264 40 H 4.913504 7.290479 7.981945 3.597295 5.786001 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967964 5.894428 43 H 7.263182 2.557091 4.498704 5.743642 5.029665 44 H 3.697335 2.322255 6.405755 3.345379 2.051825 45 H 3.621574 3.890921 6.706735 2.572183 2.056184 46 H 4.225598 4.805107 5.412154 2.562962 5.210233 47 H 3.539966 4.577395 6.403269 3.901179 5.932554 48 H 4.648188 3.725872 4.679938 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683929 0.000000 9 N 9.798320 12.007578 7.607377 0.000000 10 C 1.318799 1.356072 6.144566 10.852366 0.000000 11 C 2.201777 1.317803 5.759582 11.722018 2.082169 12 C 2.438614 3.586648 3.289165 9.914085 3.466210 13 C 3.203338 4.417498 2.956317 9.966140 4.225885 14 C 4.645503 5.818998 2.463982 10.009667 5.716436 15 C 5.694645 6.888344 3.133760 10.287133 6.728798 16 C 4.966569 6.461949 1.301183 8.865995 6.184532 17 C 6.451705 8.094567 2.300774 7.744592 7.706006 18 C 5.729340 7.612619 1.376286 6.844230 7.034477 19 C 8.872468 11.090157 6.465633 1.159209 9.981122 20 C 6.207570 8.282570 2.455604 5.378172 7.503031 21 C 7.206939 9.241035 3.728767 4.819448 8.460220 22 C 7.951085 10.066777 4.867132 3.501041 9.159512 23 C 7.819157 10.030233 5.070983 2.586522 8.998831 24 C 6.908246 9.155435 4.228860 3.502372 8.104423 25 C 6.045017 8.245747 2.849543 4.821492 7.312912 26 C 3.636305 4.166635 4.412747 11.318212 4.269666 27 C 4.016376 4.537245 5.171997 11.535211 4.479373 28 C 4.982634 4.959589 6.514447 12.860461 5.139772 29 C 5.572286 5.073721 7.181167 13.918537 5.593768 30 C 5.301314 4.735004 6.659630 13.747448 5.421014 31 C 4.384388 4.269158 5.337218 12.509198 4.779842 32 H 2.094159 2.144465 6.873704 10.875387 1.077325 33 H 3.224622 2.146378 6.090463 12.474117 3.139906 34 H 3.481419 5.398653 1.973875 8.148984 4.725538 35 H 5.067358 5.871764 3.315075 10.915544 6.010547 36 H 7.338345 8.952433 3.340273 7.704739 8.571410 37 H 7.595609 9.492482 4.074241 5.620214 8.829063 38 H 8.816017 10.882617 5.825167 3.481568 9.991971 39 H 7.093641 9.352181 4.862516 3.484593 8.223950 40 H 5.512469 7.697244 2.492322 5.633413 6.773915 41 H 3.963588 4.904625 4.925255 10.761280 4.542999 42 H 6.484257 5.760034 8.249717 14.926882 6.360787 43 H 6.056491 5.208393 7.413724 14.635984 6.081411 44 H 3.281915 3.901855 3.765073 10.638782 4.106363 45 H 2.611312 4.194431 2.693076 8.934708 3.809275 46 H 5.622736 7.068581 2.925848 9.532253 6.708463 47 H 6.654613 7.842657 3.442598 10.482902 7.720385 48 H 5.887537 6.796174 4.133677 11.228763 6.766906 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435264 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864844 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891821 2.504387 1.499503 2.477731 17 C 7.056060 4.643770 4.773406 3.903997 4.683934 18 C 6.702846 4.263107 4.240457 3.656939 4.326859 19 C 10.731084 8.839277 8.886171 8.882831 9.191979 20 C 7.543366 5.242809 5.252541 4.913268 5.438697 21 C 8.524911 6.305166 6.508587 6.130839 6.726980 22 C 9.479855 7.377953 7.568583 7.321305 7.830589 23 C 9.563655 7.550730 7.589121 7.509250 7.869126 24 C 8.702424 6.692919 6.547899 6.559348 6.807060 25 C 7.656852 5.492757 5.293701 5.201157 5.506846 26 C 3.283865 2.527461 1.516873 2.516005 3.004835 27 C 4.009375 3.634205 2.525313 3.555685 3.569903 28 C 4.590964 4.769946 3.793247 4.696684 4.574081 29 C 4.608513 5.105631 4.333819 5.071959 5.082035 30 C 3.983014 4.384617 3.832076 4.405815 4.702779 31 C 3.268684 3.082939 2.547132 3.132970 3.707940 32 H 3.122121 4.452053 5.122279 6.637690 7.567129 33 H 1.077275 2.825299 3.694096 4.707784 5.892547 34 H 4.689462 2.631034 1.919766 2.487344 3.018403 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922126 5.584522 5.823336 4.937119 5.689485 37 H 8.696120 6.479524 6.811955 6.305570 7.012095 38 H 10.303437 8.248527 8.534352 8.253703 8.807574 39 H 9.009600 7.140772 6.878902 7.027157 7.141898 40 H 7.118688 4.990379 4.561730 4.567502 4.733129 41 H 4.512794 3.891165 2.721138 3.781801 3.657694 42 H 5.431883 6.152615 5.413148 6.115408 6.038545 43 H 4.442786 5.043027 4.676267 5.094056 5.453806 44 H 2.643451 1.086489 2.182342 2.664881 4.135215 45 H 3.274623 1.087427 2.157135 2.844459 4.210687 46 H 6.176931 4.172756 2.770281 2.157229 1.088271 47 H 6.753318 4.687073 3.498907 2.164192 1.088442 48 H 5.815907 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478832 3.709945 1.398043 26 C 3.835227 6.192208 5.724859 10.265297 6.738288 27 C 4.829365 7.190215 6.534552 10.544237 7.369006 28 C 6.072515 8.468575 7.878825 11.887804 8.745119 29 C 6.522277 8.910686 8.509511 12.907537 9.521506 30 C 5.827670 8.132345 7.910470 12.688685 9.048794 31 C 4.498516 6.779376 6.559882 11.431721 7.715891 32 H 7.053444 8.487946 7.718831 10.087084 8.021655 33 H 5.477091 7.190429 7.022106 11.446096 8.014702 34 H 2.480552 4.225126 3.214563 7.094113 3.811800 35 H 2.117326 4.258731 4.326277 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720401 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850331 7.106894 6.274651 9.812484 6.928067 42 H 7.579575 9.970454 9.581592 13.930236 10.590085 43 H 6.472315 8.680229 8.600137 13.560178 9.809267 44 H 3.046097 4.663374 4.600709 9.539892 5.745596 45 H 2.628588 3.926684 3.452488 7.857371 4.313095 46 H 2.745296 4.784956 4.142615 8.473631 5.016075 47 H 2.699470 4.527506 4.395836 9.379286 5.559934 48 H 3.427649 5.714212 5.375819 10.151212 6.475867 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015842 9.055605 9.005370 7.893678 6.682482 27 C 8.709661 9.623458 9.377896 8.150414 7.057274 28 C 10.086580 11.005078 10.741873 9.496089 8.423459 29 C 10.820823 11.836212 11.701165 10.515102 9.365090 30 C 10.277858 11.387056 11.412432 10.324421 9.092495 31 C 8.921402 10.049846 10.130355 9.091850 7.832072 32 H 8.938153 9.501698 9.225483 8.337869 7.698404 33 H 8.978830 10.029875 10.219456 9.387379 8.259585 34 H 5.154808 6.032447 5.850377 4.711594 3.528586 35 H 6.801294 8.063394 8.378331 7.512411 6.140478 36 H 2.911336 4.235937 5.266799 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291228 9.093194 8.715204 7.431282 6.435704 42 H 11.895536 12.902308 12.741577 11.536103 10.405664 43 H 10.987079 12.146548 12.256949 11.219051 9.957254 44 H 6.704984 7.876245 8.210016 7.452286 6.204407 45 H 5.303688 6.351520 6.569694 5.802662 4.636709 46 H 6.366133 7.340988 7.213210 6.059929 4.840243 47 H 6.751266 7.895290 8.042149 7.079262 5.778816 48 H 7.782373 8.869601 8.853233 7.735939 6.466344 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711267 2.385678 1.380301 32 H 5.153483 5.153223 5.736215 6.288573 6.283252 33 H 3.376266 4.281235 4.708326 4.423161 3.540948 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937502 4.875664 4.947524 4.036205 36 H 7.235183 8.258842 9.530392 9.937292 9.110485 37 H 8.322792 9.153694 10.512778 11.132009 10.466626 38 H 10.034792 10.649495 12.031955 12.830882 12.333509 39 H 8.112788 8.187429 9.485098 10.598479 10.547766 40 H 5.856705 6.111256 7.459363 8.456301 8.279985 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259338 45 H 3.444131 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996695 4.612989 5.524563 5.913845 5.448512 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739144 0.000000 33 H 2.919844 4.151888 0.000000 34 H 4.416840 5.368462 5.232431 0.000000 35 H 2.801575 7.009684 4.402314 3.495442 0.000000 36 H 7.760883 9.333987 8.027180 5.261110 5.198820 37 H 9.092248 9.379605 9.047715 5.700516 6.826213 38 H 10.981859 10.316995 10.832697 7.061385 8.935764 39 H 9.387637 8.350410 9.762071 4.972621 8.039953 40 H 7.076308 7.173698 7.733645 2.705566 5.586094 41 H 3.358090 5.071108 4.978664 3.152775 4.414234 42 H 3.376667 6.974579 5.196666 6.903843 5.945104 43 H 2.129151 6.963857 3.774071 6.532880 4.527395 44 H 2.968444 5.152022 2.547907 3.531925 2.452930 45 H 4.131424 4.675701 3.710334 2.390056 3.254264 46 H 4.352829 7.437194 6.381863 2.560866 3.053911 47 H 4.501099 8.582591 6.690349 3.847693 2.510264 48 H 3.199828 7.603734 5.766120 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267778 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301475 4.942899 4.290057 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846371 10.142990 7.364175 5.437876 42 H 10.992452 12.210129 13.901723 11.580868 9.477859 43 H 9.605452 11.090999 13.059182 11.496312 9.191041 44 H 5.524107 6.711370 8.681655 7.993008 5.787234 45 H 4.824094 5.490485 7.199782 6.328385 4.282767 46 H 5.802471 6.807026 8.362292 6.283926 3.965633 47 H 5.430514 6.941631 8.820992 7.491756 5.123366 48 H 6.718693 8.074663 9.859160 7.989177 5.622559 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374903 6.438154 6.187994 4.650568 4.327999 47 H 4.723721 6.817601 6.074915 4.769183 4.904314 48 H 3.318262 5.105220 4.706136 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191230405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792803382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000032 -0.000026 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000004105 0.000001350 2 9 0.000002185 0.000003257 0.000001530 3 9 -0.000001589 -0.000001043 -0.000000519 4 8 -0.000000507 -0.000000846 -0.000000353 5 7 0.000002812 -0.000001045 0.000000997 6 7 0.000003336 -0.000002707 -0.000000582 7 7 0.000005128 -0.000002129 0.000000652 8 7 -0.000000993 0.000000764 0.000000007 9 7 -0.000003048 -0.000005945 -0.000002519 10 6 0.000004423 -0.000002801 -0.000000017 11 6 0.000004861 -0.000000883 0.000000064 12 6 0.000002301 0.000000755 0.000000687 13 6 0.000000168 0.000000635 0.000000513 14 6 -0.000000522 0.000002467 0.000000549 15 6 -0.000002760 0.000002485 0.000000187 16 6 -0.000000986 0.000002042 0.000000601 17 6 -0.000000429 0.000002388 0.000000747 18 6 -0.000000977 0.000001081 0.000000109 19 6 -0.000002943 -0.000004566 -0.000002124 20 6 -0.000001512 -0.000000483 -0.000000458 21 6 -0.000000949 -0.000000510 -0.000000190 22 6 -0.000001596 -0.000001806 -0.000000882 23 6 -0.000002100 -0.000003409 -0.000001429 24 6 -0.000002833 -0.000003249 -0.000001772 25 6 -0.000002082 -0.000002080 -0.000001130 26 6 0.000000382 0.000000863 0.000000350 27 6 -0.000000566 -0.000000315 -0.000000084 28 6 -0.000000345 0.000000020 -0.000000564 29 6 0.000000445 0.000001242 0.000000615 30 6 0.000001286 0.000002414 0.000001158 31 6 0.000001251 0.000002209 0.000000676 32 1 0.000004653 -0.000004673 -0.000000491 33 1 0.000004951 0.000000898 0.000001272 34 1 -0.000000937 -0.000000803 -0.000000519 35 1 0.000000015 0.000003407 0.000001078 36 1 -0.000000229 0.000002933 0.000000912 37 1 -0.000000261 0.000000561 0.000000117 38 1 -0.000001102 -0.000001866 -0.000000805 39 1 -0.000003354 -0.000004424 -0.000002113 40 1 -0.000002612 -0.000001946 -0.000001143 41 1 -0.000001346 -0.000001235 -0.000000593 42 1 0.000000458 0.000001397 0.000000524 43 1 0.000002100 0.000003418 0.000001530 44 1 0.000002926 0.000001611 0.000001161 45 1 0.000002111 -0.000000089 0.000000368 46 1 -0.000003328 0.000001427 -0.000000234 47 1 -0.000003268 0.000003769 0.000000519 48 1 -0.000002650 0.000002704 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005945 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000084 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= 9.55D-12 DEPred=-3.70D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.28951173D-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: 0.40519 0.59481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.141260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100690 6.703115 2 9 0 -1.707140 11.025980 3.033197 3 9 0 2.316908 9.183278 -0.078966 4 8 0 1.179268 8.317539 4.484316 5 7 0 1.080573 11.284219 4.983509 6 7 0 2.361964 11.070297 5.345126 7 7 0 2.167755 13.017914 4.215784 8 7 0 -0.478476 7.325598 6.511440 9 7 0 3.572286 4.011928 12.032588 10 6 0 2.969809 12.137010 4.863587 11 6 0 0.986145 12.441975 4.309055 12 6 0 0.046441 10.312768 5.238649 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316075 4.393502 15 6 0 -1.256764 7.085936 3.485357 16 6 0 -1.425137 7.892692 5.822011 17 6 0 -2.169911 7.374460 8.070357 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523536 11.316130 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204452 6.282052 10.080699 22 6 0 0.690300 5.670413 10.936741 23 6 0 1.888761 5.153191 10.434664 24 6 0 2.176265 5.255917 9.071132 25 6 0 1.271764 5.867270 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313093 9.636222 0.689992 29 6 0 0.414741 10.538067 0.151303 30 6 0 -0.614915 11.000267 0.959065 31 6 0 -0.705586 10.541008 2.257560 32 1 0 4.028925 12.287442 4.991146 33 1 0 0.050759 12.814644 3.926050 34 1 0 1.005182 7.864191 5.326176 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727082 7.230734 8.979678 37 1 0 -1.118475 6.693121 10.485077 38 1 0 0.472192 5.595942 11.992048 39 1 0 3.102202 4.855684 8.684532 40 1 0 1.487700 5.941791 7.167870 41 1 0 1.940028 8.476312 2.378068 42 1 0 0.523894 10.870666 -0.869992 43 1 0 -1.342561 11.711135 0.596732 44 1 0 -0.908171 10.830488 5.204900 45 1 0 0.196289 9.918731 6.241035 46 1 0 -0.403632 6.452333 3.719979 47 1 0 -2.170084 6.510801 3.625974 48 1 0 -1.192584 7.383744 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380457 3.412001 5.618820 3.010004 0.000000 6 N 6.194145 4.680234 5.743139 3.117281 1.348515 7 N 7.487583 4.514546 5.759476 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520607 9 N 9.329093 12.572124 13.229081 9.013391 10.429974 10 C 7.358584 5.143789 5.794794 4.235356 2.076258 11 C 6.300204 3.299492 5.625368 4.132674 1.343207 12 C 3.965940 2.906499 5.891333 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753540 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238650 9.477070 4.996608 5.948151 18 C 2.538659 6.272749 8.765815 4.104599 5.463182 19 C 8.172584 11.461548 12.321229 7.984616 9.424867 20 C 3.975885 7.546077 9.495911 4.779375 6.238429 21 C 4.689342 8.627295 10.862467 6.113705 7.256329 22 C 6.060636 9.843568 11.676124 6.991434 8.191953 23 C 6.749771 10.109494 11.267712 6.776659 8.243650 24 C 6.283675 9.210381 9.958325 5.604142 7.365434 25 C 4.971442 7.900722 9.000711 4.471128 6.314660 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356437 4.054412 3.668097 3.342682 32 H 8.275954 6.190904 6.186507 4.912999 3.114369 33 H 6.216885 2.662089 5.861945 4.670026 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848236 37 H 4.411790 8.640064 11.384276 6.627781 7.495414 38 H 6.754909 10.700272 12.727189 8.017049 9.046891 39 H 7.106426 9.650903 9.805288 5.772688 7.688343 40 H 4.913500 7.290508 7.981946 3.597328 5.786080 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029677 44 H 3.697305 2.322255 6.405754 3.345379 2.051825 45 H 3.621530 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412152 2.562962 5.210230 47 H 3.540001 4.577395 6.403266 3.901180 5.932553 48 H 4.648209 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798347 12.007618 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852396 0.000000 11 C 2.201777 1.317803 5.759595 11.722063 2.082169 12 C 2.438614 3.586647 3.289183 9.914120 3.466210 13 C 3.203347 4.417492 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133744 10.287098 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184526 17 C 6.451666 8.094545 2.300774 7.744592 7.705971 18 C 5.729325 7.612617 1.376286 6.844229 7.034465 19 C 8.872491 11.090193 6.465631 1.159209 9.981147 20 C 6.207568 8.282580 2.455603 5.378171 7.503031 21 C 7.206902 9.241019 3.728765 4.819448 8.460185 22 C 7.951061 10.066772 4.867130 3.501042 9.159489 23 C 7.819173 10.030263 5.070981 2.586522 8.998850 24 C 6.908301 9.155493 4.228859 3.502371 8.104479 25 C 6.045068 8.245799 2.849542 4.821491 7.312963 26 C 3.636328 4.166632 4.412748 11.318213 4.269683 27 C 4.016404 4.537238 5.171994 11.535200 4.479393 28 C 4.982667 4.959587 6.514443 12.860448 5.139800 29 C 5.572319 5.073727 7.181166 13.918531 5.593800 30 C 5.301344 4.735015 6.659631 13.747452 5.421044 31 C 4.384412 4.269167 5.337222 12.509206 4.779866 32 H 2.094159 2.144465 6.873708 10.875410 1.077325 33 H 3.224622 2.146377 6.090481 12.474169 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915544 6.010555 36 H 7.338297 8.952405 3.340273 7.704739 8.571366 37 H 7.595539 9.492435 4.074237 5.620215 8.828994 38 H 8.815973 10.882595 5.825164 3.481569 9.991928 39 H 7.093730 9.352267 4.862516 3.484591 8.224042 40 H 5.512560 7.697324 2.492323 5.633413 6.774002 41 H 3.963612 4.904610 4.925248 10.761261 4.543012 42 H 6.484292 5.760041 8.249715 14.926873 6.360821 43 H 6.056519 5.208409 7.413728 14.635993 6.081443 44 H 3.281913 3.901858 3.765095 10.638824 4.106363 45 H 2.611304 4.194431 2.693096 8.934750 3.809270 46 H 5.622741 7.068572 2.925825 9.532206 6.708464 47 H 6.654618 7.842655 3.442578 10.482859 7.720389 48 H 5.887550 6.796171 4.133662 11.228725 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731125 8.839310 8.886177 8.882825 9.191946 20 C 7.543385 5.242825 5.252543 4.913264 5.438679 21 C 8.524908 6.305162 6.508577 6.130835 6.726970 22 C 9.479863 7.377958 7.568578 7.321300 7.830573 23 C 9.563691 7.550758 7.589126 7.509245 7.869097 24 C 8.702482 6.692967 6.547915 6.559343 6.807021 25 C 7.656905 5.492805 5.293718 5.201153 5.506809 26 C 3.283850 2.527462 1.516873 2.516005 3.004834 27 C 4.009354 3.634206 2.525313 3.555684 3.569902 28 C 4.590944 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892531 34 H 4.689457 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584502 5.823326 4.937121 5.689496 37 H 8.696090 6.479496 6.811935 6.305566 7.012097 38 H 10.303431 8.248522 8.534341 8.253699 8.807562 39 H 9.009679 7.140837 6.878928 7.027151 7.141851 40 H 7.118763 4.990447 4.561762 4.567498 4.733081 41 H 4.512769 3.891164 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544227 7.368999 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487904 7.718812 10.087102 8.021647 33 H 5.477093 7.190429 7.022121 11.446145 8.014729 34 H 2.480548 4.225114 3.214555 7.094110 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812466 6.928054 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663364 4.600721 9.539932 5.745620 45 H 2.628581 3.926657 3.452490 7.857411 4.313115 46 H 2.745295 4.784961 4.142602 8.473588 5.016049 47 H 2.699471 4.527522 4.395829 9.379246 5.559913 48 H 3.427649 5.714220 5.375812 10.151178 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150413 7.057276 28 C 10.086565 11.005061 10.741862 9.496086 8.423458 29 C 10.820812 11.836201 11.701160 10.515104 9.365094 30 C 10.277853 11.387052 11.412435 10.324431 9.092505 31 C 8.921398 10.049844 10.130362 9.091865 7.832087 32 H 8.938106 9.501662 9.225494 8.337924 7.698452 33 H 8.978841 10.029897 10.219499 9.387437 8.259638 34 H 5.154791 6.032433 5.850375 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093171 8.715188 7.431275 6.435701 42 H 11.895524 12.902297 12.741571 11.536103 10.405665 43 H 10.987077 12.146548 12.256956 11.219065 9.957267 44 H 6.704991 7.876261 8.210052 7.452337 6.204456 45 H 5.303682 6.351528 6.569730 5.802722 4.636769 46 H 6.366116 7.340963 7.213170 6.059877 4.840195 47 H 6.751260 7.895274 8.042113 7.079211 5.778768 48 H 7.782363 8.869584 8.853203 7.735900 6.466309 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153253 5.736257 6.288618 6.283291 33 H 3.376235 4.281195 4.708282 4.423121 3.540916 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530387 9.937289 9.110481 37 H 8.322773 9.153671 10.512757 11.131991 10.466613 38 H 10.034780 10.649473 12.031935 12.830867 12.333501 39 H 8.112806 8.187435 9.485101 10.598487 10.547783 40 H 5.856727 6.111269 7.459371 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919817 4.151888 0.000000 34 H 4.416841 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333934 8.027179 5.261097 5.198824 37 H 9.092235 9.379521 9.047705 5.700490 6.826215 38 H 10.981853 10.316935 10.832709 7.061366 8.935766 39 H 9.387659 8.350505 9.762146 4.972642 8.039954 40 H 7.076330 7.173788 7.733712 2.705602 5.586093 41 H 3.358089 5.071131 4.978624 3.152771 4.414233 42 H 3.376666 6.974628 5.196626 6.903841 5.945103 43 H 2.129151 6.963898 3.774047 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381844 2.560853 3.053911 47 H 4.501097 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603749 5.766099 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846343 10.142962 7.364176 5.437886 42 H 10.992449 12.210112 13.901707 11.580873 9.477867 43 H 9.605450 11.090989 13.059178 11.496332 9.191059 44 H 5.524094 6.711356 8.681662 7.993073 5.787298 45 H 4.824064 5.490451 7.199776 6.328464 4.282852 46 H 5.802479 6.807020 8.362272 6.283865 3.965570 47 H 5.430534 6.941644 8.820985 7.491691 5.123298 48 H 6.718705 8.074663 9.859147 7.989128 5.622514 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190636165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792209099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000020 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000019 0.000003812 0.000001213 2 9 0.000002247 0.000003250 0.000001473 3 9 -0.000001400 -0.000001107 -0.000000660 4 8 -0.000000663 -0.000000811 -0.000000400 5 7 0.000003395 -0.000000778 0.000000406 6 7 0.000003194 -0.000002597 -0.000000197 7 7 0.000005234 -0.000002025 0.000000453 8 7 -0.000001090 0.000000817 -0.000000066 9 7 -0.000003120 -0.000005859 -0.000002511 10 6 0.000004413 -0.000003237 -0.000000140 11 6 0.000004561 -0.000000564 0.000000770 12 6 0.000002237 0.000000443 0.000000584 13 6 0.000000259 0.000000627 0.000000219 14 6 -0.000000718 0.000002337 0.000000630 15 6 -0.000002668 0.000002578 0.000000282 16 6 -0.000000696 0.000002167 0.000000527 17 6 -0.000000490 0.000002546 0.000000721 18 6 -0.000000975 0.000000936 0.000000152 19 6 -0.000002754 -0.000004723 -0.000002071 20 6 -0.000001406 -0.000000523 -0.000000411 21 6 -0.000001006 -0.000000522 -0.000000347 22 6 -0.000001416 -0.000001901 -0.000000912 23 6 -0.000002271 -0.000003306 -0.000001530 24 6 -0.000002709 -0.000003312 -0.000001557 25 6 -0.000002252 -0.000001930 -0.000001084 26 6 0.000000364 0.000000887 0.000000313 27 6 -0.000000609 -0.000000225 -0.000000154 28 6 -0.000000493 -0.000000054 -0.000000058 29 6 0.000000401 0.000001312 0.000000466 30 6 0.000001307 0.000002415 0.000001066 31 6 0.000001270 0.000002165 0.000000989 32 1 0.000004650 -0.000004624 -0.000000530 33 1 0.000004891 0.000000768 0.000001249 34 1 -0.000000901 -0.000000836 -0.000000435 35 1 0.000000043 0.000003447 0.000001110 36 1 -0.000000219 0.000003010 0.000000918 37 1 -0.000000298 0.000000543 0.000000112 38 1 -0.000001098 -0.000001891 -0.000000815 39 1 -0.000003395 -0.000004385 -0.000002092 40 1 -0.000002614 -0.000001917 -0.000001164 41 1 -0.000001330 -0.000001251 -0.000000680 42 1 0.000000431 0.000001418 0.000000514 43 1 0.000002113 0.000003427 0.000001519 44 1 0.000002842 0.000001668 0.000001109 45 1 0.000002111 -0.000000035 0.000000440 46 1 -0.000003365 0.000001395 -0.000000240 47 1 -0.000003329 0.000003699 0.000000496 48 1 -0.000002700 0.000002748 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000022 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= -5.14D-11 DEPred=-5.14D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.17199577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75350 0.24650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 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 0.000010 0.000004 NO Predicted change in Energy=-4.528826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100681 6.703112 2 9 0 -1.707136 11.025984 3.033202 3 9 0 2.316902 9.183277 -0.078971 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080579 11.284214 4.983508 6 7 0 2.361972 11.070287 5.345115 7 7 0 2.167759 13.017910 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011943 12.032595 10 6 0 2.969816 12.137001 4.863578 11 6 0 0.986149 12.441974 4.309061 12 6 0 0.046446 10.312763 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316075 4.393502 15 6 0 -1.256770 7.085938 3.485355 16 6 0 -1.425139 7.892690 5.822010 17 6 0 -2.169915 7.374451 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818158 4.523547 11.316136 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204460 6.282042 10.080698 22 6 0 0.690293 5.670406 10.936740 23 6 0 1.888761 5.153198 10.434667 24 6 0 2.176272 5.255935 9.071138 25 6 0 1.271771 5.867284 8.223119 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991249 28 6 0 1.313089 9.636222 0.689990 29 6 0 0.414739 10.538072 0.151305 30 6 0 -0.614914 11.000273 0.959068 31 6 0 -0.705585 10.541011 2.257563 32 1 0 4.028933 12.287430 4.991131 33 1 0 0.050762 12.814646 3.926064 34 1 0 1.005182 7.864186 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727088 7.230722 8.979673 37 1 0 -1.118489 6.693099 10.485072 38 1 0 0.472180 5.595927 11.992046 39 1 0 3.102216 4.855713 8.684541 40 1 0 1.487712 5.941813 7.167876 41 1 0 1.940023 8.476307 2.378063 42 1 0 0.523891 10.870672 -0.869990 43 1 0 -1.342559 11.711143 0.596738 44 1 0 -0.908165 10.830486 5.204905 45 1 0 0.196296 9.918725 6.241035 46 1 0 -0.403640 6.452332 3.719974 47 1 0 -2.170091 6.510805 3.625972 48 1 0 -1.192591 7.383748 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781975 0.000000 5 N 5.380465 3.411998 5.618818 3.010006 0.000000 6 N 6.194156 4.680229 5.743130 3.117280 1.348515 7 N 7.487591 4.514542 5.759477 4.810694 2.185650 8 N 2.551247 5.224998 7.395853 2.800231 4.520604 9 N 9.329093 12.572118 13.229086 9.013391 10.429964 10 C 7.358594 5.143784 5.794788 4.235358 2.076258 11 C 6.300210 3.299489 5.625374 4.132678 1.343207 12 C 3.965948 2.906498 5.891332 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753535 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238650 9.477071 4.996610 5.948157 18 C 2.538659 6.272747 8.765817 4.104601 5.463183 19 C 8.172584 11.461542 12.321233 7.984616 9.424859 20 C 3.975885 7.546075 9.495914 4.779377 6.238427 21 C 4.689342 8.627295 10.862472 6.113710 7.256334 22 C 6.060636 9.843566 11.676130 6.991438 8.191955 23 C 6.749772 10.109490 11.267716 6.776660 8.243643 24 C 6.283676 9.210374 9.958327 5.604138 7.365419 25 C 4.971442 7.900716 9.000711 4.471124 6.314646 26 C 5.202104 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828649 2.344278 3.602020 4.779490 4.376235 31 C 5.526342 1.356436 4.054412 3.668097 3.342679 32 H 8.275965 6.190898 6.186497 4.912999 3.114369 33 H 6.216889 2.662089 5.861956 4.670032 2.126249 34 H 4.149046 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014409 36 H 2.443359 7.127751 10.550513 6.053844 6.848244 37 H 4.411789 8.640067 11.384283 6.627789 7.495428 38 H 6.754909 10.700272 12.727196 8.017055 9.046897 39 H 7.106426 9.650893 9.805288 5.772681 7.688321 40 H 4.913501 7.290499 7.981944 3.597318 5.786058 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263177 2.557091 4.498704 5.743642 5.029673 44 H 3.697312 2.322255 6.405755 3.345379 2.051825 45 H 3.621541 3.890921 6.706737 2.572182 2.056183 46 H 4.225613 4.805107 5.412152 2.562962 5.210230 47 H 3.539993 4.577395 6.403266 3.901180 5.932553 48 H 4.648204 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798340 12.007608 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852389 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586647 3.289178 9.914111 3.466210 13 C 3.203345 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694651 6.888340 3.133747 10.287106 6.728802 16 C 4.966564 6.461946 1.301183 8.865993 6.184528 17 C 6.451677 8.094551 2.300774 7.744592 7.705980 18 C 5.729329 7.612618 1.376286 6.844229 7.034469 19 C 8.872485 11.090184 6.465631 1.159209 9.981141 20 C 6.207569 8.282578 2.455603 5.378172 7.503032 21 C 7.206914 9.241025 3.728765 4.819448 8.460196 22 C 7.951069 10.066775 4.867131 3.501042 9.159497 23 C 7.819169 10.030256 5.070981 2.586522 8.998846 24 C 6.908286 9.155478 4.228859 3.502371 8.104464 25 C 6.045054 8.245785 2.849542 4.821491 7.312949 26 C 3.636322 4.166633 4.412748 11.318212 4.269679 27 C 4.016397 4.537240 5.171994 11.535201 4.479388 28 C 4.982659 4.959587 6.514444 12.860450 5.139793 29 C 5.572310 5.073725 7.181166 13.918532 5.593792 30 C 5.301336 4.735012 6.659631 13.747451 5.421036 31 C 4.384406 4.269165 5.337221 12.509203 4.779860 32 H 2.094159 2.144465 6.873708 10.875404 1.077325 33 H 3.224622 2.146377 6.090477 12.474156 3.139906 34 H 3.481426 5.398650 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338310 8.952413 3.340273 7.704739 8.571378 37 H 7.595560 9.492451 4.074239 5.620215 8.829015 38 H 8.815987 10.882603 5.825165 3.481569 9.991941 39 H 7.093705 9.352243 4.862516 3.484591 8.224016 40 H 5.512534 7.697302 2.492322 5.633413 6.773978 41 H 3.963606 4.904614 4.925250 10.761264 4.543009 42 H 6.484283 5.760039 8.249715 14.926874 6.360813 43 H 6.056511 5.208404 7.413727 14.635990 6.081435 44 H 3.281914 3.901858 3.765090 10.638812 4.106363 45 H 2.611306 4.194431 2.693091 8.934739 3.809271 46 H 5.622739 7.068574 2.925830 9.532217 6.708464 47 H 6.654617 7.842655 3.442583 10.482869 7.720388 48 H 5.887547 6.796171 4.133665 11.228734 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529291 1.560513 0.000000 15 C 5.864836 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056051 4.643758 4.773399 3.903998 4.683940 18 C 6.702850 4.263110 4.240455 3.656938 4.326853 19 C 10.731115 8.839301 8.886175 8.882826 9.191953 20 C 7.543381 5.242821 5.252543 4.913265 5.438683 21 C 8.524911 6.305164 6.508580 6.130836 6.726972 22 C 9.479863 7.377958 7.568579 7.321302 7.830577 23 C 9.563682 7.550751 7.589124 7.509246 7.869104 24 C 8.702466 6.692954 6.547910 6.559344 6.807030 25 C 7.656891 5.492792 5.293713 5.201153 5.506818 26 C 3.283853 2.527462 1.516873 2.516005 3.004835 27 C 4.009359 3.634205 2.525313 3.555684 3.569902 28 C 4.590948 4.769947 3.793247 4.696683 4.574079 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567136 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922114 5.584507 5.823329 4.937120 5.689493 37 H 8.696101 6.479506 6.811941 6.305567 7.012096 38 H 10.303435 8.248524 8.534344 8.253700 8.807565 39 H 9.009657 7.140819 6.878920 7.027152 7.141862 40 H 7.118741 4.990428 4.561752 4.567498 4.733093 41 H 4.512775 3.891164 2.721137 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038543 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072514 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487915 7.718817 10.087097 8.021650 33 H 5.477092 7.190429 7.022118 11.446133 8.014722 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579575 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560183 9.809270 44 H 3.046099 4.663367 4.600718 9.539921 5.745614 45 H 2.628583 3.926665 3.452490 7.857400 4.313110 46 H 2.745295 4.784960 4.142605 8.473598 5.016055 47 H 2.699471 4.527518 4.395830 9.379256 5.559918 48 H 3.427649 5.714218 5.375814 10.151186 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055600 9.005370 7.893684 6.682489 27 C 8.709649 9.623446 9.377889 8.150412 7.057274 28 C 10.086569 11.005066 10.741864 9.496085 8.423457 29 C 10.820815 11.836204 11.701160 10.515103 9.365092 30 C 10.277855 11.387053 11.412434 10.324428 9.092502 31 C 8.921400 10.049845 10.130360 9.091860 7.832082 32 H 8.938120 9.501673 9.225491 8.337909 7.698439 33 H 8.978840 10.029893 10.219489 9.387422 8.259624 34 H 5.154796 6.032437 5.850375 4.711601 3.528595 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093177 8.715191 7.431275 6.435701 42 H 11.895528 12.902300 12.741572 11.536102 10.405664 43 H 10.987079 12.146548 12.256954 11.219061 9.957263 44 H 6.704990 7.876257 8.210043 7.452323 6.204442 45 H 5.303685 6.351527 6.569721 5.802705 4.636752 46 H 6.366119 7.340968 7.213179 6.059890 4.840206 47 H 6.751261 7.895277 8.042121 7.079223 5.778780 48 H 7.782365 8.869588 8.853210 7.735909 6.466317 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153501 5.153246 5.736247 6.288607 6.283281 33 H 3.376242 4.281205 4.708293 4.423130 3.540923 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258837 9.530389 9.937290 9.110482 37 H 8.322779 9.153678 10.512763 11.131997 10.466617 38 H 10.034783 10.649479 12.031940 12.830871 12.333504 39 H 8.112800 8.187432 9.485098 10.598484 10.547777 40 H 5.856720 6.111264 7.459368 8.456308 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913843 5.448511 48 H 2.664249 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760879 9.333948 8.027180 5.261100 5.198824 37 H 9.092240 9.379546 9.047711 5.700497 6.826215 38 H 10.981855 10.316953 10.832708 7.061371 8.935766 39 H 9.387652 8.350479 9.762125 4.972635 8.039953 40 H 7.076323 7.173763 7.733693 2.705591 5.586093 41 H 3.358089 5.071127 4.978634 3.152772 4.414233 42 H 3.376667 6.974616 5.196635 6.903842 5.945103 43 H 2.129151 6.963887 3.774052 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390063 3.254261 46 H 4.352828 7.437198 6.381848 2.560855 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199828 7.603746 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846351 10.142969 7.364174 5.437882 42 H 10.992450 12.210117 13.901711 11.580870 9.477863 43 H 9.605451 11.090993 13.059180 11.496325 9.191053 44 H 5.524097 6.711361 8.681661 7.993055 5.787280 45 H 4.824072 5.490462 7.199779 6.328442 4.282828 46 H 5.802477 6.807021 8.362276 6.283880 3.965586 47 H 5.430529 6.941639 8.820986 7.491707 5.123315 48 H 6.718702 8.074663 9.859149 7.989140 5.622525 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074914 4.769185 4.904310 48 H 3.318259 5.105218 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191053203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792626137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3406 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000026 0.000003857 0.000001226 2 9 0.000002222 0.000003251 0.000001485 3 9 -0.000001430 -0.000001094 -0.000000628 4 8 -0.000000649 -0.000000838 -0.000000388 5 7 0.000003300 -0.000000846 0.000000445 6 7 0.000003214 -0.000002575 -0.000000145 7 7 0.000005239 -0.000002033 0.000000443 8 7 -0.000001086 0.000000747 0.000000022 9 7 -0.000003128 -0.000005872 -0.000002530 10 6 0.000004414 -0.000003197 -0.000000152 11 6 0.000004596 -0.000000583 0.000000701 12 6 0.000002242 0.000000465 0.000000595 13 6 0.000000265 0.000000659 0.000000284 14 6 -0.000000691 0.000002334 0.000000592 15 6 -0.000002670 0.000002556 0.000000265 16 6 -0.000000706 0.000002173 0.000000562 17 6 -0.000000397 0.000002539 0.000000719 18 6 -0.000000966 0.000000947 0.000000122 19 6 -0.000002615 -0.000004804 -0.000001928 20 6 -0.000001423 -0.000000507 -0.000000448 21 6 -0.000000996 -0.000000490 -0.000000393 22 6 -0.000001531 -0.000001833 -0.000000857 23 6 -0.000002326 -0.000003281 -0.000001545 24 6 -0.000002719 -0.000003301 -0.000001733 25 6 -0.000002307 -0.000001923 -0.000001095 26 6 0.000000334 0.000000884 0.000000344 27 6 -0.000000583 -0.000000234 -0.000000168 28 6 -0.000000496 -0.000000008 -0.000000159 29 6 0.000000405 0.000001288 0.000000504 30 6 0.000001327 0.000002394 0.000001062 31 6 0.000001286 0.000002177 0.000000925 32 1 0.000004647 -0.000004628 -0.000000517 33 1 0.000004898 0.000000776 0.000001233 34 1 -0.000000907 -0.000000820 -0.000000458 35 1 0.000000030 0.000003447 0.000001106 36 1 -0.000000217 0.000003005 0.000000911 37 1 -0.000000279 0.000000561 0.000000117 38 1 -0.000001078 -0.000001882 -0.000000798 39 1 -0.000003375 -0.000004424 -0.000002090 40 1 -0.000002622 -0.000001941 -0.000001139 41 1 -0.000001316 -0.000001256 -0.000000661 42 1 0.000000431 0.000001408 0.000000533 43 1 0.000002107 0.000003421 0.000001517 44 1 0.000002861 0.000001662 0.000001118 45 1 0.000002109 -0.000000032 0.000000415 46 1 -0.000003365 0.000001402 -0.000000239 47 1 -0.000003329 0.000003706 0.000000500 48 1 -0.000002693 0.000002746 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000027 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= 5.05D-11 DEPred=-4.53D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.64708089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22898 -0.00000 0.00000 0.00001 0.00001 1.22899 D6 -0.86699 0.00000 0.00000 0.00001 0.00001 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00001 0.00001 -2.94913 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.274326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100721 6.703128 2 9 0 -1.707151 11.025968 3.033181 3 9 0 2.316925 9.183279 -0.078954 4 8 0 1.179272 8.317557 4.484329 5 7 0 1.080556 11.284234 4.983511 6 7 0 2.361943 11.070326 5.345153 7 7 0 2.167740 13.017925 4.215780 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572279 4.011886 12.032566 10 6 0 2.969788 12.137037 4.863610 11 6 0 0.986133 12.441979 4.309036 12 6 0 0.046426 10.312780 5.238646 13 6 0 0.063906 9.133640 4.236213 14 6 0 -1.255960 8.316074 4.393503 15 6 0 -1.256746 7.085930 3.485365 16 6 0 -1.425135 7.892697 5.822013 17 6 0 -2.169900 7.374486 8.070368 18 6 0 -0.876115 7.028295 7.795051 19 6 0 2.818151 4.523503 11.316114 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204431 6.282080 10.080704 22 6 0 0.690318 5.670430 10.936741 23 6 0 1.888758 5.153169 10.434652 24 6 0 2.176244 5.255868 9.071114 25 6 0 1.271746 5.867231 8.223102 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219477 9.178812 1.991259 28 6 0 1.313103 9.636220 0.689997 29 6 0 0.414747 10.538055 0.151300 30 6 0 -0.614917 11.000252 0.959054 31 6 0 -0.705590 10.540999 2.257552 32 1 0 4.028901 12.287478 4.991187 33 1 0 0.050752 12.814636 3.926010 34 1 0 1.005183 7.864205 5.326185 35 1 0 -2.084650 8.969935 4.122697 36 1 0 -2.727067 7.230769 8.979693 37 1 0 -1.118436 6.693180 10.485089 38 1 0 0.472226 5.595981 11.992053 39 1 0 3.102165 4.855605 8.684507 40 1 0 1.487667 5.941731 7.167853 41 1 0 1.940040 8.476325 2.378084 42 1 0 0.523902 10.870649 -0.869997 43 1 0 -1.342566 11.711111 0.596714 44 1 0 -0.908188 10.830496 5.204889 45 1 0 0.196269 9.918748 6.241035 46 1 0 -0.403611 6.452335 3.719995 47 1 0 -2.170062 6.510789 3.625980 48 1 0 -1.192562 7.383733 2.440350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842744 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650077 4.215775 4.781975 0.000000 5 N 5.380430 3.412008 5.618823 3.010000 0.000000 6 N 6.194113 4.680246 5.743162 3.117285 1.348515 7 N 7.487558 4.514556 5.759471 4.810680 2.185650 8 N 2.551247 5.225006 7.395847 2.800232 4.520617 9 N 9.329093 12.572138 13.229064 9.013388 10.430001 10 C 7.358554 5.143803 5.794813 4.235354 2.076258 11 C 6.300183 3.299496 5.625353 4.132661 1.343207 12 C 3.965916 2.906500 5.891334 2.415212 1.441611 13 C 3.993311 2.857417 4.868185 1.404135 2.493409 14 C 2.844067 3.065547 5.789683 2.436926 3.823270 15 C 3.753556 3.991395 5.465745 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299313 17 C 1.712331 6.238647 9.477066 4.996600 5.948133 18 C 2.538659 6.272752 8.765810 4.104594 5.463181 19 C 8.172584 11.461561 12.321214 7.984613 9.424892 20 C 3.975885 7.546084 9.495902 4.779372 6.238437 21 C 4.689343 8.627295 10.862451 6.113691 7.256316 22 C 6.060637 9.843572 11.676108 6.991421 8.191949 23 C 6.749771 10.109506 11.267699 6.776656 8.243670 24 C 6.283674 9.210399 9.958318 5.604150 7.365476 25 C 4.971440 7.900739 9.000706 4.471138 6.314700 26 C 5.202096 2.364524 3.614915 2.348165 2.873065 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934607 30 C 6.828643 2.344278 3.602020 4.779490 4.376246 31 C 5.526333 1.356437 4.054412 3.668097 3.342689 32 H 8.275921 6.190920 6.186538 4.912999 3.114370 33 H 6.216871 2.662086 5.861913 4.670010 2.126249 34 H 4.149035 4.755141 5.716306 0.971883 3.437980 35 H 2.842795 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127746 10.550509 6.053832 6.848215 37 H 4.411792 8.640056 11.384257 6.627759 7.495379 38 H 6.754911 10.700272 12.727169 8.017032 9.046875 39 H 7.106424 9.650926 9.805285 5.772705 7.688404 40 H 4.913496 7.290531 7.981949 3.597355 5.786142 41 H 6.502929 4.497981 2.584350 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894444 43 H 7.263171 2.557091 4.498704 5.743643 5.029685 44 H 3.697282 2.322255 6.405753 3.345378 2.051826 45 H 3.621498 3.890922 6.706740 2.572182 2.056182 46 H 4.225632 4.805106 5.412151 2.562963 5.210228 47 H 3.540028 4.577394 6.403264 3.901181 5.932553 48 H 4.648225 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683946 0.000000 9 N 9.798367 12.007648 7.607373 0.000000 10 C 1.318799 1.356071 6.144578 10.852419 0.000000 11 C 2.201777 1.317803 5.759605 11.722096 2.082169 12 C 2.438614 3.586647 3.289195 9.914144 3.466210 13 C 3.203354 4.417489 2.956326 9.966151 4.225893 14 C 4.645510 5.818996 2.463977 10.009655 5.716442 15 C 5.694658 6.888337 3.133731 10.287073 6.728806 16 C 4.966556 6.461942 1.301183 8.865992 6.184521 17 C 6.451638 8.094528 2.300774 7.744592 7.705945 18 C 5.729314 7.612615 1.376286 6.844229 7.034456 19 C 8.872508 11.090220 6.465629 1.159209 9.981167 20 C 6.207566 8.282588 2.455602 5.378171 7.503031 21 C 7.206873 9.241003 3.728763 4.819448 8.460157 22 C 7.951042 10.066766 4.867128 3.501043 9.159471 23 C 7.819185 10.030284 5.070979 2.586522 8.998864 24 C 6.908343 9.155538 4.228858 3.502371 8.104523 25 C 6.045107 8.245839 2.849542 4.821490 7.313002 26 C 3.636343 4.166631 4.412750 11.318214 4.269695 27 C 4.016423 4.537233 5.171991 11.535192 4.479406 28 C 4.982690 4.959585 6.514441 12.860438 5.139819 29 C 5.572342 5.073730 7.181165 13.918526 5.593823 30 C 5.301364 4.735024 6.659633 13.747455 5.421065 31 C 4.384430 4.269174 5.337225 12.509212 4.779883 32 H 2.094159 2.144465 6.873711 10.875428 1.077325 33 H 3.224622 2.146376 6.090493 12.474206 3.139906 34 H 3.481433 5.398646 1.973873 8.148981 4.725542 35 H 5.067369 5.871772 3.315078 10.915545 6.010560 36 H 7.338263 8.952384 3.340273 7.704739 8.571334 37 H 7.595485 9.492397 4.074235 5.620216 8.828940 38 H 8.815938 10.882575 5.825162 3.481570 9.991893 39 H 7.093798 9.352334 4.862516 3.484590 8.224112 40 H 5.512630 7.697387 2.492324 5.633413 6.774071 41 H 3.963628 4.904601 4.925244 10.761247 4.543020 42 H 6.484316 5.760046 8.249714 14.926867 6.360845 43 H 6.056539 5.208421 7.413730 14.636000 6.081465 44 H 3.281912 3.901861 3.765111 10.638853 4.106363 45 H 2.611299 4.194432 2.693110 8.934780 3.809267 46 H 5.622745 7.068566 2.925808 9.532173 6.708465 47 H 6.654622 7.842653 3.442564 10.482828 7.720392 48 H 5.887560 6.796169 4.133651 11.228698 6.766923 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435246 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864828 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643740 4.773390 3.903999 4.683948 18 C 6.702854 4.263113 4.240454 3.656936 4.326846 19 C 10.731155 8.839333 8.886181 8.882821 9.191922 20 C 7.543397 5.242836 5.252544 4.913262 5.438666 21 C 8.524902 6.305157 6.508569 6.130832 6.726964 22 C 9.479866 7.377960 7.568572 7.321297 7.830562 23 C 9.563716 7.550779 7.589129 7.509241 7.869076 24 C 8.702525 6.693004 6.547928 6.559339 6.806992 25 C 7.656945 5.492840 5.293731 5.201150 5.506782 26 C 3.283840 2.527463 1.516873 2.516005 3.004834 27 C 4.009339 3.634206 2.525313 3.555684 3.569901 28 C 4.590930 4.769949 3.793248 4.696683 4.574077 29 C 4.608490 5.105634 4.333819 5.071958 5.082032 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268676 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567144 33 H 1.077275 2.825299 3.694067 4.707772 5.892520 34 H 4.689454 2.631046 1.919768 2.487338 3.018386 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922096 5.584486 5.823319 4.937122 5.689504 37 H 8.696064 6.479473 6.811918 6.305562 7.012098 38 H 10.303423 8.248515 8.534331 8.253695 8.807555 39 H 9.009740 7.140887 6.878948 7.027148 7.141815 40 H 7.118820 4.990500 4.561786 4.567495 4.733044 41 H 4.512752 3.891164 2.721137 3.781800 3.657691 42 H 5.431862 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176908 4.172753 2.770280 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164192 1.088442 48 H 5.815889 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708751 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265299 6.738287 27 C 4.829363 7.190204 6.534542 10.544220 7.368993 28 C 6.072512 8.468567 7.878816 11.887783 8.745106 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827669 8.132339 7.910469 12.688692 9.048797 31 C 4.498515 6.779369 6.559884 11.431734 7.715898 32 H 7.053430 8.487873 7.718798 10.087116 8.021641 33 H 5.477094 7.190427 7.022130 11.446180 8.014747 34 H 2.480545 4.225106 3.214549 7.094109 3.811790 35 H 2.117328 4.258736 4.326281 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720410 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928046 42 H 7.579574 9.970449 9.581586 13.930223 10.590077 43 H 6.472315 8.680225 8.600140 13.560192 9.809274 44 H 3.046102 4.663357 4.600729 9.539960 5.745636 45 H 2.628576 3.926638 3.452491 7.857440 4.313128 46 H 2.745294 4.784965 4.142592 8.473556 5.016030 47 H 2.699472 4.527533 4.395823 9.379218 5.559898 48 H 3.427650 5.714226 5.375807 10.151153 6.475837 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005371 7.893696 6.682502 27 C 8.709632 9.623430 9.377880 8.150414 7.057278 28 C 10.086553 11.005049 10.741854 9.496084 8.423459 29 C 10.820803 11.836192 11.701156 10.515106 9.365097 30 C 10.277848 11.387048 11.412438 10.324439 9.092513 31 C 8.921394 10.049842 10.130367 9.091876 7.832098 32 H 8.938070 9.501635 9.225502 8.337966 7.698490 33 H 8.978846 10.029909 10.219529 9.387481 8.259678 34 H 5.154778 6.032423 5.850372 4.711613 3.528610 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235944 5.266799 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291189 9.093154 8.715176 7.431271 6.435699 42 H 11.895515 12.902287 12.741566 11.536103 10.405667 43 H 10.987075 12.146547 12.256961 11.219075 9.957277 44 H 6.704994 7.876270 8.210078 7.452375 6.204492 45 H 5.303676 6.351531 6.569756 5.802767 4.636813 46 H 6.366104 7.340945 7.213141 6.059840 4.840159 47 H 6.751257 7.895264 8.042087 7.079173 5.778732 48 H 7.782356 8.869572 8.853181 7.735871 6.466283 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153522 5.153274 5.736285 6.288649 6.283319 33 H 3.376213 4.281167 4.708252 4.423092 3.540894 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235172 8.258831 9.530384 9.937286 9.110479 37 H 8.322758 9.153653 10.512740 11.131977 10.466602 38 H 10.034769 10.649457 12.031918 12.830855 12.333494 39 H 8.112820 8.187442 9.485104 10.598494 10.547796 40 H 5.856744 6.111280 7.459379 8.456322 8.280017 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524559 5.913840 5.448509 48 H 2.664249 3.040054 3.796813 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739195 0.000000 33 H 2.919800 4.151888 0.000000 34 H 4.416841 5.368467 5.232419 0.000000 35 H 2.801574 7.009698 4.402312 3.495438 0.000000 36 H 7.760875 9.333895 8.027177 5.261088 5.198827 37 H 9.092224 9.379457 9.047693 5.700469 6.826215 38 H 10.981847 10.316888 10.832713 7.061351 8.935767 39 H 9.387676 8.350580 9.762203 4.972658 8.039955 40 H 7.076348 7.173859 7.733764 2.705631 5.586093 41 H 3.358089 5.071148 4.978597 3.152768 4.414233 42 H 3.376666 6.974662 5.196598 6.903840 5.945103 43 H 2.129151 6.963926 3.774031 6.532880 4.527394 44 H 2.968443 5.152021 2.547923 3.531938 2.452935 45 H 4.131427 4.675690 3.710349 2.390072 3.254257 46 H 4.352827 7.437203 6.381831 2.560844 3.053911 47 H 4.501096 8.582602 6.690330 3.847676 2.510263 48 H 3.199827 7.603760 5.766084 3.659096 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301467 4.942900 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846322 10.142941 7.364178 5.437894 42 H 10.992447 12.210098 13.901694 11.580878 9.477874 43 H 9.605449 11.090980 13.059174 11.496347 9.191074 44 H 5.524084 6.711342 8.681664 7.993122 5.787346 45 H 4.824041 5.490422 7.199769 6.328523 4.282916 46 H 5.802484 6.807017 8.362258 6.283819 3.965523 47 H 5.430549 6.941654 8.820982 7.491642 5.123248 48 H 6.718713 8.074664 9.859138 7.989093 5.622480 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327992 47 H 4.723718 6.817596 6.074912 4.769187 4.904306 48 H 3.318257 5.105216 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190252093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791824996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000014 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3056 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1098 588. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000128 0.000003662 0.000001118 2 9 0.000002228 0.000003271 0.000001482 3 9 -0.000001312 -0.000001134 -0.000000708 4 8 -0.000000774 -0.000000824 -0.000000437 5 7 0.000003690 -0.000000736 0.000000044 6 7 0.000003192 -0.000002491 0.000000078 7 7 0.000005405 -0.000001987 0.000000226 8 7 -0.000001230 0.000000759 0.000000096 9 7 -0.000003137 -0.000005844 -0.000002484 10 6 0.000004356 -0.000003489 -0.000000153 11 6 0.000004355 -0.000000254 0.000001236 12 6 0.000002091 0.000000183 0.000000516 13 6 0.000000390 0.000000732 0.000000145 14 6 -0.000000815 0.000002212 0.000000602 15 6 -0.000002566 0.000002601 0.000000331 16 6 -0.000000386 0.000002233 0.000000534 17 6 -0.000000338 0.000002609 0.000000723 18 6 -0.000000949 0.000000868 0.000000048 19 6 -0.000002671 -0.000004784 -0.000002076 20 6 -0.000001357 -0.000000521 -0.000000477 21 6 -0.000000988 -0.000000537 -0.000000477 22 6 -0.000001258 -0.000001970 -0.000000906 23 6 -0.000002444 -0.000003211 -0.000001573 24 6 -0.000002662 -0.000003351 -0.000001455 25 6 -0.000002424 -0.000001826 -0.000001015 26 6 0.000000292 0.000000887 0.000000382 27 6 -0.000000557 -0.000000177 -0.000000302 28 6 -0.000000681 0.000000005 0.000000178 29 6 0.000000423 0.000001289 0.000000431 30 6 0.000001414 0.000002373 0.000000916 31 6 0.000001313 0.000002147 0.000001121 32 1 0.000004631 -0.000004591 -0.000000558 33 1 0.000004834 0.000000670 0.000001214 34 1 -0.000000876 -0.000000844 -0.000000399 35 1 0.000000017 0.000003508 0.000001122 36 1 -0.000000226 0.000003077 0.000000916 37 1 -0.000000331 0.000000548 0.000000122 38 1 -0.000001081 -0.000001895 -0.000000852 39 1 -0.000003425 -0.000004376 -0.000002073 40 1 -0.000002618 -0.000001915 -0.000001142 41 1 -0.000001305 -0.000001277 -0.000000716 42 1 0.000000398 0.000001418 0.000000563 43 1 0.000002103 0.000003436 0.000001515 44 1 0.000002833 0.000001693 0.000001076 45 1 0.000002117 0.000000024 0.000000444 46 1 -0.000003414 0.000001397 -0.000000243 47 1 -0.000003391 0.000003645 0.000000487 48 1 -0.000002738 0.000002788 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000058 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= -4.91D-11 DEPred=-1.27D-11 R= 3.85D+00 Trust test= 3.85D+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 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.36458178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35728 0.64272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -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 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.408927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100694 6.703117 2 9 0 -1.707142 11.025978 3.033195 3 9 0 2.316911 9.183279 -0.078965 4 8 0 1.179268 8.317541 4.484318 5 7 0 1.080570 11.284221 4.983509 6 7 0 2.361961 11.070301 5.345129 7 7 0 2.167752 13.017916 4.215784 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572285 4.011923 12.032585 10 6 0 2.969806 12.137014 4.863590 11 6 0 0.986143 12.441976 4.309053 12 6 0 0.046439 10.312769 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256761 7.085934 3.485358 16 6 0 -1.425137 7.892692 5.822011 17 6 0 -2.169910 7.374463 8.070359 18 6 0 -0.876119 7.028287 7.795048 19 6 0 2.818155 4.523532 11.316128 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204449 6.282058 10.080700 22 6 0 0.690303 5.670417 10.936741 23 6 0 1.888760 5.153188 10.434662 24 6 0 2.176261 5.255909 9.071129 25 6 0 1.271761 5.867263 8.223113 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178809 1.991252 28 6 0 1.313094 9.636222 0.689993 29 6 0 0.414742 10.538066 0.151303 30 6 0 -0.614915 11.000266 0.959063 31 6 0 -0.705586 10.541007 2.257559 32 1 0 4.028922 12.287447 4.991151 33 1 0 0.050758 12.814643 3.926046 34 1 0 1.005182 7.864192 5.326177 35 1 0 -2.084650 8.969942 4.122702 36 1 0 -2.727080 7.230739 8.979680 37 1 0 -1.118468 6.693132 10.485079 38 1 0 0.472198 5.595950 11.992049 39 1 0 3.102196 4.855671 8.684529 40 1 0 1.487694 5.941780 7.167867 41 1 0 1.940030 8.476314 2.378070 42 1 0 0.523895 10.870664 -0.869992 43 1 0 -1.342562 11.711132 0.596730 44 1 0 -0.908173 10.830489 5.204899 45 1 0 0.196286 9.918733 6.241035 46 1 0 -0.403629 6.452333 3.719981 47 1 0 -2.170081 6.510799 3.625974 48 1 0 -1.192581 7.383742 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380453 3.412002 5.618820 3.010004 0.000000 6 N 6.194141 4.680235 5.743141 3.117282 1.348515 7 N 7.487579 4.514547 5.759475 4.810689 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520608 9 N 9.329093 12.572126 13.229079 9.013391 10.429977 10 C 7.358580 5.143791 5.794796 4.235356 2.076258 11 C 6.300200 3.299492 5.625367 4.132672 1.343207 12 C 3.965937 2.906499 5.891333 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753542 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996607 5.948148 18 C 2.538659 6.272749 8.765815 4.104598 5.463182 19 C 8.172584 11.461549 12.321227 7.984616 9.424870 20 C 3.975885 7.546078 9.495910 4.779375 6.238430 21 C 4.689342 8.627294 10.862464 6.113703 7.256326 22 C 6.060637 9.843567 11.676122 6.991432 8.191951 23 C 6.749771 10.109495 11.267711 6.776659 8.243652 24 C 6.283675 9.210384 9.958325 5.604143 7.365441 25 C 4.971441 7.900725 9.000711 4.471130 6.314666 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356436 4.054412 3.668097 3.342683 32 H 8.275949 6.190906 6.186510 4.912999 3.114369 33 H 6.216883 2.662089 5.861942 4.670024 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550512 6.053840 6.848233 37 H 4.411790 8.640062 11.384273 6.627777 7.495407 38 H 6.754910 10.700271 12.727186 8.017046 9.046887 39 H 7.106425 9.650906 9.805288 5.772691 7.688353 40 H 4.913499 7.290512 7.981948 3.597333 5.786090 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029678 44 H 3.697301 2.322255 6.405754 3.345379 2.051825 45 H 3.621526 3.890921 6.706738 2.572183 2.056183 46 H 4.225620 4.805106 5.412153 2.562962 5.210230 47 H 3.540005 4.577394 6.403266 3.901180 5.932553 48 H 4.648211 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798350 12.007622 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852400 0.000000 11 C 2.201777 1.317803 5.759597 11.722068 2.082169 12 C 2.438614 3.586647 3.289184 9.914123 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133742 10.287095 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184525 17 C 6.451662 8.094542 2.300774 7.744592 7.705967 18 C 5.729323 7.612617 1.376286 6.844229 7.034463 19 C 8.872493 11.090197 6.465631 1.159209 9.981150 20 C 6.207568 8.282581 2.455603 5.378172 7.503031 21 C 7.206897 9.241015 3.728764 4.819448 8.460180 22 C 7.951057 10.066770 4.867130 3.501042 9.159485 23 C 7.819175 10.030265 5.070980 2.586522 8.998852 24 C 6.908307 9.155500 4.228859 3.502371 8.104486 25 C 6.045075 8.245806 2.849542 4.821491 7.312969 26 C 3.636330 4.166633 4.412749 11.318213 4.269685 27 C 4.016406 4.537237 5.171993 11.535199 4.479394 28 C 4.982670 4.959586 6.514443 12.860447 5.139802 29 C 5.572321 5.073727 7.181166 13.918530 5.593803 30 C 5.301346 4.735017 6.659632 13.747453 5.421047 31 C 4.384414 4.269168 5.337222 12.509207 4.779868 32 H 2.094159 2.144465 6.873709 10.875413 1.077325 33 H 3.224622 2.146377 6.090482 12.474174 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871769 3.315077 10.915545 6.010555 36 H 7.338293 8.952402 3.340273 7.704739 8.571361 37 H 7.595530 9.492428 4.074237 5.620216 8.828984 38 H 8.815967 10.882590 5.825164 3.481569 9.991921 39 H 7.093741 9.352278 4.862516 3.484591 8.224053 40 H 5.512571 7.697335 2.492323 5.633413 6.774014 41 H 3.963613 4.904609 4.925248 10.761259 4.543013 42 H 6.484294 5.760041 8.249715 14.926872 6.360824 43 H 6.056521 5.208411 7.413728 14.635994 6.081446 44 H 3.281913 3.901859 3.765097 10.638827 4.106363 45 H 2.611304 4.194431 2.693098 8.934754 3.809270 46 H 5.622742 7.068571 2.925822 9.532202 6.708465 47 H 6.654619 7.842655 3.442577 10.482855 7.720389 48 H 5.887551 6.796171 4.133660 11.228722 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056045 4.643751 4.773396 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731129 8.839312 8.886178 8.882825 9.191943 20 C 7.543386 5.242826 5.252543 4.913264 5.438677 21 C 8.524905 6.305160 6.508576 6.130834 6.726970 22 C 9.479862 7.377957 7.568576 7.321300 7.830572 23 C 9.563694 7.550761 7.589126 7.509244 7.869094 24 C 8.702488 6.692973 6.547917 6.559342 6.807017 25 C 7.656911 5.492810 5.293720 5.201152 5.506805 26 C 3.283849 2.527462 1.516873 2.516005 3.004835 27 C 4.009352 3.634206 2.525313 3.555684 3.569902 28 C 4.590942 4.769948 3.793247 4.696683 4.574079 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922107 5.584499 5.823325 4.937121 5.689497 37 H 8.696084 6.479492 6.811932 6.305565 7.012097 38 H 10.303428 8.248519 8.534339 8.253698 8.807562 39 H 9.009689 7.140845 6.878931 7.027151 7.141846 40 H 7.118772 4.990456 4.561766 4.567498 4.733075 41 H 4.512767 3.891164 2.721137 3.781800 3.657693 42 H 5.431870 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265298 6.738287 27 C 4.829364 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053435 8.487899 7.718810 10.087104 8.021646 33 H 5.477093 7.190427 7.022122 11.446149 8.014731 34 H 2.480548 4.225113 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667642 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274641 9.812465 6.928053 42 H 7.579574 9.970451 9.581588 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560187 9.809272 44 H 3.046100 4.663363 4.600722 9.539935 5.745622 45 H 2.628580 3.926654 3.452490 7.857415 4.313116 46 H 2.745294 4.784962 4.142601 8.473584 5.016047 47 H 2.699471 4.527524 4.395828 9.379243 5.559912 48 H 3.427650 5.714221 5.375812 10.151175 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893689 6.682494 27 C 8.709643 9.623440 9.377886 8.150414 7.057277 28 C 10.086563 11.005059 10.741861 9.496086 8.423459 29 C 10.820810 11.836199 11.701159 10.515105 9.365095 30 C 10.277851 11.387051 11.412436 10.324433 9.092507 31 C 8.921397 10.049843 10.130363 9.091867 7.832089 32 H 8.938100 9.501658 9.225495 8.337931 7.698459 33 H 8.978840 10.029897 10.219503 9.387444 8.259644 34 H 5.154789 6.032432 5.850374 4.711606 3.528601 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291203 9.093169 8.715186 7.431275 6.435701 42 H 11.895523 12.902295 12.741570 11.536103 10.405666 43 H 10.987076 12.146547 12.256957 11.219067 9.957269 44 H 6.704990 7.876261 8.210055 7.452343 6.204461 45 H 5.303680 6.351527 6.569733 5.802728 4.636775 46 H 6.366115 7.340961 7.213166 6.059872 4.840190 47 H 6.751261 7.895274 8.042110 7.079205 5.778763 48 H 7.782362 8.869583 8.853200 7.735896 6.466305 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153255 5.736260 6.288621 6.283295 33 H 3.376232 4.281192 4.708279 4.423118 3.540914 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322770 9.153668 10.512754 11.131989 10.466610 38 H 10.034777 10.649471 12.031932 12.830864 12.333500 39 H 8.112809 8.187437 9.485102 10.598489 10.547785 40 H 5.856730 6.111272 7.459373 8.456314 8.280005 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760877 9.333928 8.027178 5.261096 5.198825 37 H 9.092232 9.379511 9.047701 5.700486 6.826215 38 H 10.981851 10.316927 10.832707 7.061363 8.935766 39 H 9.387662 8.350518 9.762155 4.972645 8.039954 40 H 7.076333 7.173801 7.733721 2.705607 5.586094 41 H 3.358089 5.071133 4.978621 3.152771 4.414233 42 H 3.376667 6.974632 5.196623 6.903841 5.945103 43 H 2.129151 6.963901 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710344 2.390066 3.254259 46 H 4.352828 7.437199 6.381843 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603751 5.766097 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267792 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846340 10.142959 7.364177 5.437888 42 H 10.992449 12.210109 13.901705 11.580874 9.477869 43 H 9.605450 11.090987 13.059177 11.496335 9.191062 44 H 5.524092 6.711352 8.681660 7.993081 5.787305 45 H 4.824060 5.490445 7.199773 6.328473 4.282862 46 H 5.802480 6.807020 8.362271 6.283858 3.965563 47 H 5.430536 6.941646 8.820986 7.491684 5.123291 48 H 6.718706 8.074663 9.859146 7.989123 5.622509 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190581841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792154772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000012 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3444. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2194 1116. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000081 0.000003802 0.000001190 2 9 0.000002267 0.000003237 0.000001453 3 9 -0.000001348 -0.000001124 -0.000000688 4 8 -0.000000688 -0.000000828 -0.000000394 5 7 0.000003275 -0.000000760 0.000000313 6 7 0.000003147 -0.000002598 -0.000000086 7 7 0.000005259 -0.000002047 0.000000378 8 7 -0.000001106 0.000000783 -0.000000127 9 7 -0.000003068 -0.000005916 -0.000002465 10 6 0.000004479 -0.000003146 -0.000000153 11 6 0.000004563 -0.000000626 0.000000854 12 6 0.000002207 0.000000412 0.000000577 13 6 0.000000278 0.000000752 0.000000197 14 6 -0.000000721 0.000002310 0.000000646 15 6 -0.000002652 0.000002567 0.000000273 16 6 -0.000000746 0.000002224 0.000000468 17 6 -0.000000448 0.000002571 0.000000713 18 6 -0.000001044 0.000000915 0.000000274 19 6 -0.000002959 -0.000004568 -0.000002273 20 6 -0.000001387 -0.000000513 -0.000000462 21 6 -0.000000948 -0.000000542 -0.000000272 22 6 -0.000001256 -0.000001949 -0.000000944 23 6 -0.000002283 -0.000003320 -0.000001448 24 6 -0.000002735 -0.000003356 -0.000001432 25 6 -0.000002223 -0.000001966 -0.000001065 26 6 0.000000262 0.000000950 0.000000313 27 6 -0.000000654 -0.000000198 -0.000000095 28 6 -0.000000543 -0.000000005 -0.000000081 29 6 0.000000382 0.000001322 0.000000462 30 6 0.000001307 0.000002373 0.000001133 31 6 0.000001386 0.000002078 0.000000987 32 1 0.000004649 -0.000004619 -0.000000518 33 1 0.000004928 0.000000736 0.000001239 34 1 -0.000000875 -0.000000838 -0.000000441 35 1 0.000000052 0.000003431 0.000001124 36 1 -0.000000215 0.000003023 0.000000924 37 1 -0.000000309 0.000000582 0.000000113 38 1 -0.000001088 -0.000001857 -0.000000872 39 1 -0.000003436 -0.000004399 -0.000002102 40 1 -0.000002627 -0.000001934 -0.000001181 41 1 -0.000001298 -0.000001264 -0.000000682 42 1 0.000000429 0.000001411 0.000000524 43 1 0.000002107 0.000003422 0.000001505 44 1 0.000002908 0.000001646 0.000001116 45 1 0.000002113 -0.000000008 0.000000408 46 1 -0.000003383 0.000001402 -0.000000245 47 1 -0.000003333 0.000003690 0.000000493 48 1 -0.000002705 0.000002744 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005916 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000047 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= 1.00D-11 DEPred=-2.41D-11 R=-4.15D-01 Trust test=-4.15D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.30176474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58922 0.41078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 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D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.117484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100704 6.703120 2 9 0 -1.707146 11.025973 3.033189 3 9 0 2.316917 9.183281 -0.078960 4 8 0 1.179270 8.317547 4.484322 5 7 0 1.080564 11.284226 4.983511 6 7 0 2.361953 11.070311 5.345140 7 7 0 2.167747 13.017920 4.215784 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572282 4.011908 12.032578 10 6 0 2.969798 12.137023 4.863599 11 6 0 0.986139 12.441978 4.309048 12 6 0 0.046433 10.312773 5.238647 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255962 8.316073 4.393502 15 6 0 -1.256755 7.085932 3.485360 16 6 0 -1.425136 7.892694 5.822011 17 6 0 -2.169905 7.374473 8.070362 18 6 0 -0.876117 7.028290 7.795049 19 6 0 2.818153 4.523520 11.316122 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204440 6.282069 10.080702 22 6 0 0.690310 5.670425 10.936741 23 6 0 1.888759 5.153180 10.434658 24 6 0 2.176253 5.255890 9.071123 25 6 0 1.271754 5.867248 8.223108 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219473 9.178811 1.991255 28 6 0 1.313098 9.636222 0.689994 29 6 0 0.414744 10.538063 0.151302 30 6 0 -0.614916 11.000260 0.959060 31 6 0 -0.705588 10.541004 2.257556 32 1 0 4.028913 12.287459 4.991167 33 1 0 0.050755 12.814640 3.926033 34 1 0 1.005183 7.864197 5.326180 35 1 0 -2.084650 8.969939 4.122700 36 1 0 -2.727074 7.230752 8.979685 37 1 0 -1.118453 6.693156 10.485084 38 1 0 0.472211 5.595967 11.992051 39 1 0 3.102181 4.855640 8.684519 40 1 0 1.487681 5.941756 7.167861 41 1 0 1.940034 8.476319 2.378075 42 1 0 0.523898 10.870659 -0.869994 43 1 0 -1.342564 11.711123 0.596723 44 1 0 -0.908180 10.830491 5.204895 45 1 0 0.196278 9.918738 6.241035 46 1 0 -0.403622 6.452333 3.719986 47 1 0 -2.170073 6.510795 3.625976 48 1 0 -1.192573 7.383738 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380443 3.412004 5.618821 3.010002 0.000000 6 N 6.194128 4.680240 5.743150 3.117283 1.348515 7 N 7.487570 4.514551 5.759474 4.810686 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520611 9 N 9.329093 12.572130 13.229074 9.013390 10.429986 10 C 7.358568 5.143796 5.794803 4.235356 2.076258 11 C 6.300192 3.299495 5.625362 4.132668 1.343207 12 C 3.965928 2.906500 5.891333 2.415212 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789684 2.436925 3.823270 15 C 3.753548 3.991395 5.465747 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299315 17 C 1.712331 6.238647 9.477068 4.996604 5.948140 18 C 2.538659 6.272749 8.765813 4.104597 5.463180 19 C 8.172584 11.461553 12.321222 7.984615 9.424878 20 C 3.975885 7.546080 9.495907 4.779374 6.238432 21 C 4.689343 8.627293 10.862459 6.113697 7.256319 22 C 6.060637 9.843568 11.676116 6.991427 8.191948 23 C 6.749771 10.109499 11.267707 6.776658 8.243659 24 C 6.283675 9.210390 9.958324 5.604147 7.365456 25 C 4.971441 7.900731 9.000710 4.471134 6.314681 26 C 5.202098 2.364523 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737241 3.611890 2.346640 4.928514 4.934604 30 C 6.828645 2.344278 3.602020 4.779490 4.376242 31 C 5.526336 1.356436 4.054412 3.668097 3.342685 32 H 8.275937 6.190912 6.186521 4.912999 3.114369 33 H 6.216877 2.662088 5.861931 4.670019 2.126249 34 H 4.149039 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127746 10.550511 6.053837 6.848224 37 H 4.411791 8.640057 11.384266 6.627769 7.495392 38 H 6.754910 10.700270 12.727179 8.017040 9.046879 39 H 7.106424 9.650916 9.805289 5.772699 7.688376 40 H 4.913498 7.290521 7.981951 3.597344 5.786114 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894441 43 H 7.263172 2.557091 4.498704 5.743642 5.029681 44 H 3.697293 2.322254 6.405753 3.345379 2.051825 45 H 3.621513 3.890921 6.706739 2.572183 2.056182 46 H 4.225625 4.805106 5.412153 2.562963 5.210229 47 H 3.540014 4.577394 6.403266 3.901181 5.932553 48 H 4.648217 3.725872 4.679934 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683942 0.000000 9 N 9.798356 12.007632 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852407 0.000000 11 C 2.201777 1.317803 5.759600 11.722078 2.082169 12 C 2.438614 3.586647 3.289188 9.914131 3.466210 13 C 3.203350 4.417491 2.956324 9.966149 4.225892 14 C 4.645509 5.818997 2.463978 10.009658 5.716441 15 C 5.694656 6.888339 3.133738 10.287086 6.728805 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451651 8.094534 2.300774 7.744592 7.705956 18 C 5.729318 7.612615 1.376286 6.844229 7.034459 19 C 8.872498 11.090205 6.465630 1.159209 9.981156 20 C 6.207566 8.282582 2.455603 5.378171 7.503030 21 C 7.206885 9.241007 3.728764 4.819448 8.460167 22 C 7.951048 10.066765 4.867129 3.501042 9.159476 23 C 7.819178 10.030272 5.070980 2.586522 8.998856 24 C 6.908323 9.155517 4.228859 3.502371 8.104502 25 C 6.045089 8.245820 2.849543 4.821491 7.312984 26 C 3.636335 4.166633 4.412749 11.318213 4.269689 27 C 4.016413 4.537236 5.171993 11.535196 4.479399 28 C 4.982678 4.959586 6.514442 12.860444 5.139809 29 C 5.572330 5.073729 7.181166 13.918529 5.593811 30 C 5.301354 4.735020 6.659632 13.747454 5.421055 31 C 4.384421 4.269171 5.337223 12.509209 4.779875 32 H 2.094159 2.144465 6.873709 10.875418 1.077325 33 H 3.224622 2.146377 6.090486 12.474186 3.139906 34 H 3.481429 5.398647 1.973874 8.148982 4.725540 35 H 5.067366 5.871771 3.315077 10.915544 6.010557 36 H 7.338278 8.952392 3.340273 7.704739 8.571348 37 H 7.595507 9.492410 4.074236 5.620216 8.828962 38 H 8.815951 10.882580 5.825163 3.481569 9.991905 39 H 7.093767 9.352303 4.862516 3.484591 8.224080 40 H 5.512598 7.697359 2.492323 5.633413 6.774040 41 H 3.963619 4.904606 4.925247 10.761255 4.543016 42 H 6.484304 5.760044 8.249714 14.926871 6.360833 43 H 6.056529 5.208416 7.413728 14.635996 6.081455 44 H 3.281913 3.901859 3.765103 10.638838 4.106363 45 H 2.611302 4.194431 2.693102 8.934764 3.809269 46 H 5.622744 7.068570 2.925817 9.532191 6.708466 47 H 6.654620 7.842654 3.442572 10.482845 7.720391 48 H 5.887555 6.796170 4.133657 11.228713 6.766920 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643746 4.773393 3.903999 4.683945 18 C 6.702851 4.263111 4.240454 3.656937 4.326849 19 C 10.731138 8.839320 8.886179 8.882823 9.191935 20 C 7.543389 5.242830 5.252543 4.913263 5.438673 21 C 8.524901 6.305157 6.508573 6.130833 6.726968 22 C 9.479861 7.377957 7.568574 7.321299 7.830569 23 C 9.563702 7.550768 7.589128 7.509243 7.869087 24 C 8.702504 6.692986 6.547923 6.559341 6.807007 25 C 7.656926 5.492823 5.293726 5.201152 5.506796 26 C 3.283846 2.527462 1.516873 2.516005 3.004835 27 C 4.009348 3.634206 2.525313 3.555684 3.569902 28 C 4.590939 4.769948 3.793247 4.696683 4.574079 29 C 4.608497 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825299 3.694074 4.707775 5.892527 34 H 4.689456 2.631043 1.919768 2.487340 3.018390 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922100 5.584493 5.823322 4.937121 5.689501 37 H 8.696072 6.479481 6.811925 6.305564 7.012099 38 H 10.303422 8.248515 8.534335 8.253697 8.807560 39 H 9.009712 7.140864 6.878939 7.027150 7.141833 40 H 7.118794 4.990476 4.561776 4.567497 4.733063 41 H 4.512762 3.891164 2.721137 3.781801 3.657693 42 H 5.431868 6.152618 5.413148 6.115407 6.038542 43 H 4.442788 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844453 4.210682 46 H 6.176914 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687072 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190207 6.534544 10.544224 7.368996 28 C 6.072513 8.468569 7.878818 11.887788 8.745110 29 C 6.522275 8.910681 8.509506 12.907529 9.521501 30 C 5.827669 8.132340 7.910469 12.688691 9.048796 31 C 4.498515 6.779370 6.559883 11.431731 7.715896 32 H 7.053433 8.487887 7.718804 10.087108 8.021643 33 H 5.477093 7.190425 7.022124 11.446160 8.014736 34 H 2.480547 4.225110 3.214553 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720409 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030524 2.676092 4.581443 2.143879 41 H 4.850328 7.106884 6.274640 9.812461 6.928051 42 H 7.579574 9.970449 9.581587 13.930227 10.590079 43 H 6.472314 8.680225 8.600139 13.560189 9.809272 44 H 3.046101 4.663359 4.600724 9.539945 5.745627 45 H 2.628578 3.926646 3.452489 7.857424 4.313120 46 H 2.745294 4.784963 4.142598 8.473573 5.016041 47 H 2.699472 4.527529 4.395827 9.379233 5.559907 48 H 3.427650 5.714224 5.375810 10.151166 6.475844 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005371 7.893693 6.682498 27 C 8.709638 9.623436 9.377884 8.150415 7.057278 28 C 10.086558 11.005055 10.741859 9.496087 8.423460 29 C 10.820807 11.836196 11.701158 10.515107 9.365097 30 C 10.277849 11.387049 11.412436 10.324436 9.092510 31 C 8.921395 10.049842 10.130364 9.091871 7.832093 32 H 8.938084 9.501645 9.225497 8.337946 7.698472 33 H 8.978840 10.029899 10.219512 9.387459 8.259658 34 H 5.154784 6.032428 5.850374 4.711610 3.528606 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911344 4.235942 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079687 41 H 8.291198 9.093163 8.715183 7.431275 6.435702 42 H 11.895519 12.902292 12.741569 11.536105 10.405668 43 H 10.987075 12.146546 12.256958 11.219071 9.957273 44 H 6.704990 7.876263 8.210064 7.452357 6.204475 45 H 5.303676 6.351527 6.569742 5.802745 4.636791 46 H 6.366111 7.340955 7.213157 6.059859 4.840178 47 H 6.751261 7.895271 8.042101 7.079192 5.778750 48 H 7.782360 8.869579 8.853193 7.735886 6.466297 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153514 5.153263 5.736270 6.288633 6.283305 33 H 3.376225 4.281182 4.708269 4.423108 3.540907 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258833 9.530386 9.937287 9.110479 37 H 8.322764 9.153661 10.512747 11.131983 10.466605 38 H 10.034773 10.649465 12.031926 12.830860 12.333496 39 H 8.112815 8.187441 9.485105 10.598493 10.547791 40 H 5.856738 6.111277 7.459378 8.456319 8.280012 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613396 4.718594 5.486202 5.324566 47 H 3.996694 4.612987 5.524560 5.913842 5.448509 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739184 0.000000 33 H 2.919810 4.151888 0.000000 34 H 4.416841 5.368466 5.232421 0.000000 35 H 2.801574 7.009695 4.402313 3.495439 0.000000 36 H 7.760875 9.333912 8.027175 5.261093 5.198825 37 H 9.092227 9.379484 9.047693 5.700479 6.826214 38 H 10.981848 10.316907 10.832706 7.061357 8.935766 39 H 9.387669 8.350546 9.762176 4.972652 8.039955 40 H 7.076341 7.173827 7.733740 2.705619 5.586094 41 H 3.358089 5.071139 4.978612 3.152770 4.414233 42 H 3.376667 6.974644 5.196614 6.903841 5.945103 43 H 2.129151 6.963912 3.774041 6.532880 4.527394 44 H 2.968442 5.152021 2.547919 3.531935 2.452933 45 H 4.131426 4.675692 3.710345 2.390068 3.254258 46 H 4.352828 7.437201 6.381839 2.560849 3.053911 47 H 4.501097 8.582600 6.690335 3.847680 2.510263 48 H 3.199827 7.603755 5.766093 3.659100 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846332 10.142951 7.364180 5.437893 42 H 10.992448 12.210104 13.901700 11.580878 9.477873 43 H 9.605448 11.090982 13.059174 11.496341 9.191068 44 H 5.524087 6.711345 8.681660 7.993099 5.787324 45 H 4.824050 5.490432 7.199769 6.328495 4.282886 46 H 5.802482 6.807020 8.362267 6.283842 3.965546 47 H 5.430543 6.941651 8.820986 7.491667 5.123273 48 H 6.718709 8.074664 9.859143 7.989111 5.622497 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650570 4.327994 47 H 4.723719 6.817598 6.074912 4.769186 4.904307 48 H 3.318259 5.105217 4.706135 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190663566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792236493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000129 0.000003834 0.000001207 2 9 0.000002183 0.000003284 0.000001516 3 9 -0.000001432 -0.000001093 -0.000000626 4 8 -0.000000673 -0.000000825 -0.000000420 5 7 0.000003475 -0.000000860 0.000000383 6 7 0.000003276 -0.000002537 -0.000000148 7 7 0.000005318 -0.000002010 0.000000429 8 7 -0.000001140 0.000000751 0.000000127 9 7 -0.000003124 -0.000005863 -0.000002512 10 6 0.000004342 -0.000003334 -0.000000125 11 6 0.000004503 -0.000000436 0.000000779 12 6 0.000002147 0.000000370 0.000000584 13 6 0.000000328 0.000000656 0.000000298 14 6 -0.000000711 0.000002295 0.000000579 15 6 -0.000002628 0.000002564 0.000000283 16 6 -0.000000552 0.000002125 0.000000625 17 6 -0.000000356 0.000002510 0.000000714 18 6 -0.000000927 0.000000965 0.000000001 19 6 -0.000002679 -0.000004770 -0.000002008 20 6 -0.000001414 -0.000000500 -0.000000475 21 6 -0.000001011 -0.000000514 -0.000000413 22 6 -0.000001442 -0.000001884 -0.000000882 23 6 -0.000002303 -0.000003286 -0.000001538 24 6 -0.000002714 -0.000003301 -0.000001630 25 6 -0.000002327 -0.000001894 -0.000001072 26 6 0.000000374 0.000000840 0.000000389 27 6 -0.000000514 -0.000000240 -0.000000286 28 6 -0.000000573 0.000000005 -0.000000050 29 6 0.000000455 0.000001254 0.000000494 30 6 0.000001388 0.000002402 0.000000936 31 6 0.000001238 0.000002218 0.000000970 32 1 0.000004634 -0.000004618 -0.000000542 33 1 0.000004842 0.000000761 0.000001227 34 1 -0.000000914 -0.000000824 -0.000000435 35 1 0.000000001 0.000003495 0.000001096 36 1 -0.000000231 0.000003030 0.000000909 37 1 -0.000000303 0.000000539 0.000000118 38 1 -0.000001096 -0.000001893 -0.000000810 39 1 -0.000003388 -0.000004389 -0.000002089 40 1 -0.000002615 -0.000001923 -0.000001124 41 1 -0.000001332 -0.000001253 -0.000000677 42 1 0.000000415 0.000001412 0.000000557 43 1 0.000002100 0.000003432 0.000001526 44 1 0.000002836 0.000001675 0.000001100 45 1 0.000002117 -0.000000025 0.000000429 46 1 -0.000003382 0.000001410 -0.000000236 47 1 -0.000003354 0.000003684 0.000000500 48 1 -0.000002710 0.000002763 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000028 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= -2.00D-11 DEPred=-8.12D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.40936871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 0.00000 -0.00001 -0.00001 1.22897 D6 -0.86698 -0.00000 0.00000 -0.00001 -0.00001 -0.86699 D7 -2.94914 0.00000 0.00000 -0.00001 -0.00001 -2.94915 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000033 0.000004 NO Predicted change in Energy=-1.008232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100668 6.703106 2 9 0 -1.707133 11.025988 3.033208 3 9 0 2.316897 9.183280 -0.078975 4 8 0 1.179265 8.317525 4.484307 5 7 0 1.080584 11.284208 4.983508 6 7 0 2.361979 11.070277 5.345107 7 7 0 2.167764 13.017906 4.215788 8 7 0 -0.478476 7.325599 6.511440 9 7 0 3.572290 4.011958 12.032603 10 6 0 2.969822 12.136991 4.863570 11 6 0 0.986153 12.441973 4.309070 12 6 0 0.046451 10.312758 5.238650 13 6 0 0.063908 9.133626 4.236207 14 6 0 -1.255967 8.316075 4.393501 15 6 0 -1.256777 7.085939 3.485351 16 6 0 -1.425139 7.892688 5.822008 17 6 0 -2.169919 7.374441 8.070350 18 6 0 -0.876123 7.028280 7.795045 19 6 0 2.818160 4.523559 11.316142 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204466 6.282036 10.080696 22 6 0 0.690288 5.670404 10.936741 23 6 0 1.888762 5.153206 10.434672 24 6 0 2.176279 5.255950 9.071144 25 6 0 1.271776 5.867295 8.223123 26 6 0 0.189270 9.631601 2.808899 27 6 0 1.219464 9.178805 1.991245 28 6 0 1.313086 9.636225 0.689988 29 6 0 0.414737 10.538077 0.151306 30 6 0 -0.614914 11.000279 0.959072 31 6 0 -0.705583 10.541014 2.257566 32 1 0 4.028941 12.287417 4.991117 33 1 0 0.050763 12.814649 3.926080 34 1 0 1.005182 7.864181 5.326169 35 1 0 -2.084650 8.969950 4.122707 36 1 0 -2.727092 7.230710 8.979668 37 1 0 -1.118500 6.693085 10.485068 38 1 0 0.472171 5.595920 11.992046 39 1 0 3.102226 4.855736 8.684550 40 1 0 1.487722 5.941829 7.167882 41 1 0 1.940020 8.476304 2.378057 42 1 0 0.523888 10.870679 -0.869988 43 1 0 -1.342557 11.711151 0.596744 44 1 0 -0.908159 10.830482 5.204908 45 1 0 0.196302 9.918718 6.241035 46 1 0 -0.403647 6.452331 3.719967 47 1 0 -2.170099 6.510809 3.625969 48 1 0 -1.192600 7.383752 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380475 3.411996 5.618817 3.010008 0.000000 6 N 6.194167 4.680225 5.743122 3.117279 1.348515 7 N 7.487600 4.514539 5.759479 4.810698 2.185649 8 N 2.551247 5.224996 7.395855 2.800231 4.520601 9 N 9.329093 12.572114 13.229093 9.013393 10.429955 10 C 7.358605 5.143779 5.794780 4.235358 2.076258 11 C 6.300218 3.299489 5.625380 4.132683 1.343207 12 C 3.965957 2.906498 5.891332 2.415214 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789684 2.436924 3.823270 15 C 3.753528 3.991396 5.465748 2.906719 5.033209 16 C 1.731891 4.204105 7.105636 2.958521 4.299318 17 C 1.712331 6.238651 9.477073 4.996613 5.948162 18 C 2.538659 6.272746 8.765820 4.104602 5.463183 19 C 8.172585 11.461538 12.321240 7.984618 9.424850 20 C 3.975885 7.546072 9.495917 4.779378 6.238423 21 C 4.689341 8.627293 10.862477 6.113714 7.256335 22 C 6.060636 9.843564 11.676136 6.991442 8.191954 23 C 6.749772 10.109486 11.267722 6.776662 8.243635 24 C 6.283676 9.210369 9.958331 5.604137 7.365406 25 C 4.971443 7.900711 9.000715 4.471122 6.314634 26 C 5.202106 2.364524 3.614915 2.348164 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828651 2.344278 3.602020 4.779490 4.376233 31 C 5.526344 1.356436 4.054412 3.668096 3.342677 32 H 8.275976 6.190893 6.186485 4.912999 3.114369 33 H 6.216894 2.662091 5.861968 4.670038 2.126249 34 H 4.149049 4.755139 5.716310 0.971883 3.437977 35 H 2.842792 2.357291 6.088782 3.348067 4.014409 36 H 2.443359 7.127751 10.550515 6.053847 6.848251 37 H 4.411788 8.640067 11.384289 6.627795 7.495435 38 H 6.754908 10.700270 12.727203 8.017060 9.046899 39 H 7.106427 9.650887 9.805292 5.772678 7.688303 40 H 4.913502 7.290494 7.981946 3.597312 5.786040 41 H 6.502935 4.497981 2.584348 2.245050 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263179 2.557091 4.498704 5.743642 5.029671 44 H 3.697320 2.322254 6.405754 3.345379 2.051825 45 H 3.621552 3.890921 6.706737 2.572183 2.056183 46 H 4.225608 4.805106 5.412153 2.562962 5.210231 47 H 3.539983 4.577395 6.403268 3.901180 5.932553 48 H 4.648198 3.725872 4.679937 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683933 0.000000 9 N 9.798333 12.007597 7.607376 0.000000 10 C 1.318799 1.356072 6.144569 10.852381 0.000000 11 C 2.201777 1.317803 5.759588 11.722040 2.082169 12 C 2.438614 3.586648 3.289174 9.914102 3.466210 13 C 3.203343 4.417495 2.956320 9.966144 4.225888 14 C 4.645505 5.818998 2.463981 10.009664 5.716438 15 C 5.694649 6.888342 3.133752 10.287116 6.728800 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451686 8.094556 2.300774 7.744592 7.705988 18 C 5.729332 7.612618 1.376286 6.844230 7.034470 19 C 8.872479 11.090175 6.465632 1.159209 9.981134 20 C 6.207569 8.282574 2.455603 5.378172 7.503031 21 C 7.206920 9.241026 3.728766 4.819448 8.460201 22 C 7.951072 10.066774 4.867131 3.501042 9.159500 23 C 7.819164 10.030247 5.070982 2.586522 8.998840 24 C 6.908273 9.155464 4.228859 3.502372 8.104450 25 C 6.045042 8.245772 2.849542 4.821491 7.312937 26 C 3.636317 4.166634 4.412748 11.318212 4.269675 27 C 4.016390 4.537242 5.171995 11.535206 4.479383 28 C 4.982651 4.959588 6.514445 12.860455 5.139786 29 C 5.572302 5.073724 7.181167 13.918535 5.593785 30 C 5.301329 4.735010 6.659631 13.747451 5.421029 31 C 4.384400 4.269163 5.337220 12.509202 4.779854 32 H 2.094159 2.144465 6.873706 10.875398 1.077325 33 H 3.224622 2.146377 6.090472 12.474143 3.139906 34 H 3.481423 5.398650 1.973875 8.148983 4.725539 35 H 5.067361 5.871767 3.315076 10.915544 6.010551 36 H 7.338321 8.952419 3.340273 7.704739 8.571388 37 H 7.595574 9.492458 4.074239 5.620215 8.829027 38 H 8.815994 10.882605 5.825165 3.481569 9.991948 39 H 7.093685 9.352223 4.862516 3.484592 8.223996 40 H 5.512514 7.697284 2.492322 5.633413 6.773958 41 H 3.963600 4.904618 4.925252 10.761271 4.543006 42 H 6.484275 5.760038 8.249716 14.926878 6.360804 43 H 6.056505 5.208401 7.413726 14.635989 6.081428 44 H 3.281914 3.901857 3.765084 10.638803 4.106363 45 H 2.611308 4.194431 2.693086 8.934729 3.809272 46 H 5.622738 7.068576 2.925837 9.532231 6.708464 47 H 6.654616 7.842656 3.442589 10.482881 7.720387 48 H 5.887544 6.796172 4.133670 11.228745 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547756 0.000000 14 C 4.696516 2.529291 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891820 2.504386 1.499503 2.477732 17 C 7.056054 4.643762 4.773401 3.903998 4.683938 18 C 6.702848 4.263109 4.240456 3.656938 4.326856 19 C 10.731104 8.839293 8.886174 8.882828 9.191963 20 C 7.543375 5.242816 5.252542 4.913266 5.438688 21 C 8.524909 6.305164 6.508582 6.130837 6.726975 22 C 9.479858 7.377955 7.568581 7.321303 7.830582 23 C 9.563672 7.550744 7.589124 7.509248 7.869112 24 C 8.702452 6.692943 6.547907 6.559345 6.807041 25 C 7.656878 5.492781 5.293709 5.201155 5.506828 26 C 3.283858 2.527461 1.516873 2.516005 3.004835 27 C 4.009365 3.634205 2.525313 3.555684 3.569903 28 C 4.590954 4.769947 3.793247 4.696684 4.574080 29 C 4.608507 5.105632 4.333819 5.071959 5.082034 30 C 3.983012 4.384618 3.832076 4.405815 4.702779 31 C 3.268682 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567134 33 H 1.077275 2.825299 3.694087 4.707780 5.892539 34 H 4.689460 2.631037 1.919766 2.487342 3.018398 35 H 4.638912 2.755005 2.157771 1.089770 2.154320 36 H 7.922117 5.584512 5.823331 4.937120 5.689490 37 H 8.696104 6.479510 6.811945 6.305568 7.012096 38 H 10.303433 8.248524 8.534346 8.253701 8.807569 39 H 9.009639 7.140804 6.878915 7.027154 7.141875 40 H 7.118725 4.990413 4.561746 4.567500 4.733106 41 H 4.512782 3.891165 2.721138 3.781801 3.657694 42 H 5.431877 6.152616 5.413148 6.115407 6.038543 43 H 4.442786 5.043028 4.676267 5.094056 5.453805 44 H 2.643454 1.086488 2.182342 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176924 4.172755 2.770280 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815902 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724857 10.265298 6.738288 27 C 4.829365 7.190212 6.534549 10.544233 7.369002 28 C 6.072514 8.468573 7.878823 11.887798 8.745116 29 C 6.522277 8.910684 8.509509 12.907534 9.521504 30 C 5.827670 8.132343 7.910470 12.688688 9.048795 31 C 4.498515 6.779374 6.559883 11.431725 7.715893 32 H 7.053440 8.487925 7.718821 10.087092 8.021650 33 H 5.477091 7.190428 7.022113 11.446120 8.014714 34 H 2.480550 4.225120 3.214559 7.094112 3.811797 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875086 4.619354 2.667642 3.397032 40 H 3.755261 4.030529 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274647 9.812476 6.928061 42 H 7.579575 9.970452 9.581590 13.930233 10.590083 43 H 6.472315 8.680228 8.600138 13.560182 9.809269 44 H 3.046099 4.663369 4.600715 9.539912 5.745608 45 H 2.628584 3.926670 3.452489 7.857391 4.313105 46 H 2.745296 4.784959 4.142609 8.473611 5.016063 47 H 2.699471 4.527514 4.395833 9.379267 5.559924 48 H 3.427649 5.714216 5.375816 10.151196 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005371 7.893683 6.682488 27 C 8.709653 9.623451 9.377892 8.150414 7.057275 28 C 10.086573 11.005070 10.741868 9.496088 8.423459 29 C 10.820818 11.836207 11.701162 10.515104 9.365092 30 C 10.277855 11.387054 11.412434 10.324426 9.092500 31 C 8.921400 10.049845 10.130359 9.091858 7.832080 32 H 8.938129 9.501680 9.225488 8.337896 7.698427 33 H 8.978835 10.029885 10.219477 9.387408 8.259611 34 H 5.154800 6.032440 5.850376 4.711600 3.528593 35 H 6.801294 8.063395 8.378331 7.512412 6.140478 36 H 2.911339 4.235939 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291217 9.093183 8.715196 7.431279 6.435703 42 H 11.895530 12.902303 12.741574 11.536103 10.405665 43 H 10.987078 12.146548 12.256953 11.219058 9.957261 44 H 6.704987 7.876252 8.210034 7.452311 6.204431 45 H 5.303685 6.351524 6.569712 5.802691 4.636739 46 H 6.366126 7.340977 7.213191 6.059904 4.840220 47 H 6.751264 7.895283 8.042131 7.079237 5.778793 48 H 7.782368 8.869593 8.853219 7.735920 6.466327 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153494 5.153238 5.736236 6.288596 6.283272 33 H 3.376250 4.281215 4.708304 4.423141 3.540932 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937502 4.875664 4.947524 4.036205 36 H 7.235180 8.258839 9.530390 9.937290 9.110483 37 H 8.322782 9.153682 10.512767 11.132000 10.466619 38 H 10.034786 10.649484 12.031945 12.830874 12.333505 39 H 8.112797 8.187433 9.485100 10.598484 10.547775 40 H 5.856716 6.111263 7.459368 8.456307 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613396 4.718593 5.486202 5.324566 47 H 3.996695 4.612988 5.524562 5.913844 5.448511 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739159 0.000000 33 H 2.919831 4.151888 0.000000 34 H 4.416840 5.368463 5.232427 0.000000 35 H 2.801575 7.009688 4.402314 3.495441 0.000000 36 H 7.760880 9.333960 8.027179 5.261104 5.198822 37 H 9.092241 9.379563 9.047709 5.700503 6.826214 38 H 10.981856 10.316964 10.832702 7.061375 8.935765 39 H 9.387648 8.350457 9.762108 4.972631 8.039954 40 H 7.076319 7.173743 7.733678 2.705585 5.586094 41 H 3.358089 5.071120 4.978644 3.152773 4.414234 42 H 3.376667 6.974603 5.196647 6.903842 5.945104 43 H 2.129151 6.963877 3.774060 6.532880 4.527395 44 H 2.968443 5.152022 2.547911 3.531929 2.452931 45 H 4.131425 4.675698 3.710338 2.390060 3.254261 46 H 4.352828 7.437196 6.381854 2.560860 3.053911 47 H 4.501099 8.582594 6.690343 3.847688 2.510264 48 H 3.199828 7.603742 5.766109 3.659108 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942019 2.467085 0.000000 41 H 8.180141 8.846358 10.142976 7.364176 5.437882 42 H 10.992451 12.210120 13.901715 11.580871 9.477863 43 H 9.605451 11.090994 13.059180 11.496322 9.191050 44 H 5.524100 6.711362 8.681658 7.993041 5.787266 45 H 4.824079 5.490467 7.199778 6.328424 4.282809 46 H 5.802475 6.807024 8.362283 6.283897 3.965603 47 H 5.430524 6.941638 8.820989 7.491724 5.123333 48 H 6.718699 8.074664 9.859154 7.989154 5.622538 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181935 6.118735 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650569 4.327997 47 H 4.723720 6.817600 6.074914 4.769184 4.904311 48 H 3.318261 5.105219 4.706135 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190854343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792427303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000013 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000036 0.000003982 0.000001289 2 9 0.000002220 0.000003247 0.000001501 3 9 -0.000001504 -0.000001073 -0.000000582 4 8 -0.000000572 -0.000000837 -0.000000366 5 7 0.000003003 -0.000000935 0.000000753 6 7 0.000003266 -0.000002668 -0.000000411 7 7 0.000005159 -0.000002089 0.000000573 8 7 -0.000001043 0.000000791 -0.000000022 9 7 -0.000003068 -0.000005917 -0.000002506 10 6 0.000004438 -0.000002953 -0.000000092 11 6 0.000004760 -0.000000765 0.000000361 12 6 0.000002283 0.000000629 0.000000641 13 6 0.000000203 0.000000649 0.000000388 14 6 -0.000000606 0.000002417 0.000000574 15 6 -0.000002728 0.000002520 0.000000225 16 6 -0.000000878 0.000002104 0.000000540 17 6 -0.000000439 0.000002453 0.000000750 18 6 -0.000000981 0.000001010 0.000000144 19 6 -0.000002868 -0.000004628 -0.000002106 20 6 -0.000001474 -0.000000499 -0.000000442 21 6 -0.000000962 -0.000000515 -0.000000256 22 6 -0.000001532 -0.000001841 -0.000000887 23 6 -0.000002181 -0.000003364 -0.000001459 24 6 -0.000002781 -0.000003274 -0.000001704 25 6 -0.000002160 -0.000002016 -0.000001109 26 6 0.000000342 0.000000893 0.000000332 27 6 -0.000000600 -0.000000275 -0.000000089 28 6 -0.000000403 -0.000000001 -0.000000383 29 6 0.000000414 0.000001278 0.000000561 30 6 0.000001292 0.000002405 0.000001149 31 6 0.000001286 0.000002172 0.000000787 32 1 0.000004655 -0.000004653 -0.000000502 33 1 0.000004942 0.000000840 0.000001269 34 1 -0.000000914 -0.000000819 -0.000000488 35 1 0.000000031 0.000003415 0.000001096 36 1 -0.000000223 0.000002962 0.000000914 37 1 -0.000000274 0.000000558 0.000000116 38 1 -0.000001096 -0.000001875 -0.000000813 39 1 -0.000003369 -0.000004413 -0.000002104 40 1 -0.000002613 -0.000001937 -0.000001152 41 1 -0.000001331 -0.000001249 -0.000000623 42 1 0.000000449 0.000001404 0.000000520 43 1 0.000002107 0.000003420 0.000001525 44 1 0.000002903 0.000001632 0.000001142 45 1 0.000002110 -0.000000063 0.000000393 46 1 -0.000003342 0.000001412 -0.000000237 47 1 -0.000003290 0.000003743 0.000000509 48 1 -0.000002669 0.000002721 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000049 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.73D-11 DEPred=-1.01D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.99598232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -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 0.000253 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.232719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901551 8.100723 6.703129 2 9 0 -1.707151 11.025967 3.033180 3 9 0 2.316925 9.183278 -0.078953 4 8 0 1.179273 8.317559 4.484330 5 7 0 1.080555 11.284235 4.983511 6 7 0 2.361941 11.070328 5.345155 7 7 0 2.167740 13.017926 4.215779 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572278 4.011882 12.032564 10 6 0 2.969787 12.137039 4.863613 11 6 0 0.986133 12.441979 4.309035 12 6 0 0.046425 10.312781 5.238646 13 6 0 0.063906 9.133641 4.236214 14 6 0 -1.255960 8.316074 4.393504 15 6 0 -1.256745 7.085929 3.485366 16 6 0 -1.425135 7.892698 5.822014 17 6 0 -2.169899 7.374488 8.070369 18 6 0 -0.876115 7.028295 7.795052 19 6 0 2.818150 4.523501 11.316112 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204430 6.282080 10.080705 22 6 0 0.690319 5.670429 10.936741 23 6 0 1.888758 5.153167 10.434652 24 6 0 2.176243 5.255866 9.071113 25 6 0 1.271745 5.867230 8.223102 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219478 9.178812 1.991260 28 6 0 1.313103 9.636219 0.689997 29 6 0 0.414747 10.538054 0.151300 30 6 0 -0.614917 11.000251 0.959053 31 6 0 -0.705590 10.540999 2.257551 32 1 0 4.028900 12.287480 4.991191 33 1 0 0.050752 12.814635 3.926006 34 1 0 1.005183 7.864206 5.326186 35 1 0 -2.084650 8.969935 4.122697 36 1 0 -2.727066 7.230772 8.979694 37 1 0 -1.118435 6.693181 10.485090 38 1 0 0.472227 5.595981 11.992053 39 1 0 3.102164 4.855602 8.684506 40 1 0 1.487666 5.941729 7.167853 41 1 0 1.940040 8.476325 2.378085 42 1 0 0.523902 10.870647 -0.869997 43 1 0 -1.342567 11.711110 0.596713 44 1 0 -0.908189 10.830497 5.204888 45 1 0 0.196267 9.918749 6.241035 46 1 0 -0.403609 6.452336 3.719996 47 1 0 -2.170060 6.510788 3.625981 48 1 0 -1.192561 7.383732 2.440350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842744 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650076 4.215775 4.781975 0.000000 5 N 5.380428 3.412008 5.618824 3.009999 0.000000 6 N 6.194110 4.680247 5.743165 3.117285 1.348515 7 N 7.487556 4.514557 5.759471 4.810679 2.185650 8 N 2.551247 5.225006 7.395847 2.800232 4.520617 9 N 9.329092 12.572139 13.229063 9.013388 10.430002 10 C 7.358551 5.143804 5.794816 4.235354 2.076258 11 C 6.300181 3.299496 5.625351 4.132659 1.343207 12 C 3.965914 2.906500 5.891334 2.415212 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844067 3.065547 5.789683 2.436926 3.823270 15 C 3.753558 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204105 7.105633 2.958520 4.299313 17 C 1.712331 6.238646 9.477066 4.996600 5.948132 18 C 2.538659 6.272752 8.765809 4.104594 5.463181 19 C 8.172584 11.461562 12.321213 7.984613 9.424893 20 C 3.975885 7.546085 9.495902 4.779372 6.238438 21 C 4.689343 8.627296 10.862451 6.113691 7.256316 22 C 6.060637 9.843572 11.676107 6.991421 8.191950 23 C 6.749771 10.109507 11.267698 6.776656 8.243672 24 C 6.283674 9.210400 9.958317 5.604150 7.365478 25 C 4.971440 7.900740 9.000706 4.471138 6.314701 26 C 5.202095 2.364524 3.614915 2.348165 2.873065 27 C 6.351918 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067412 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934608 30 C 6.828643 2.344278 3.602020 4.779490 4.376246 31 C 5.526333 1.356437 4.054412 3.668097 3.342689 32 H 8.275918 6.190921 6.186541 4.912999 3.114370 33 H 6.216870 2.662085 5.861910 4.670009 2.126249 34 H 4.149034 4.755141 5.716306 0.971883 3.437981 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127746 10.550508 6.053832 6.848213 37 H 4.411792 8.640057 11.384257 6.627758 7.495379 38 H 6.754911 10.700273 12.727168 8.017032 9.046876 39 H 7.106424 9.650927 9.805284 5.772706 7.688406 40 H 4.913496 7.290531 7.981949 3.597355 5.786144 41 H 6.502929 4.497981 2.584350 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894444 43 H 7.263170 2.557091 4.498704 5.743643 5.029686 44 H 3.697280 2.322254 6.405753 3.345378 2.051826 45 H 3.621495 3.890921 6.706740 2.572182 2.056182 46 H 4.225634 4.805106 5.412150 2.562963 5.210227 47 H 3.540030 4.577394 6.403263 3.901181 5.932553 48 H 4.648226 3.725873 4.679931 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683947 0.000000 9 N 9.798368 12.007650 7.607372 0.000000 10 C 1.318799 1.356071 6.144579 10.852420 0.000000 11 C 2.201777 1.317803 5.759606 11.722098 2.082169 12 C 2.438614 3.586647 3.289196 9.914146 3.466210 13 C 3.203354 4.417488 2.956326 9.966151 4.225894 14 C 4.645511 5.818996 2.463977 10.009655 5.716443 15 C 5.694659 6.888336 3.133730 10.287071 6.728807 16 C 4.966556 6.461942 1.301183 8.865991 6.184521 17 C 6.451636 8.094527 2.300774 7.744592 7.705943 18 C 5.729313 7.612615 1.376286 6.844228 7.034455 19 C 8.872509 11.090222 6.465629 1.159209 9.981168 20 C 6.207566 8.282588 2.455602 5.378171 7.503031 21 C 7.206873 9.241004 3.728763 4.819448 8.460156 22 C 7.951041 10.066767 4.867128 3.501042 9.159470 23 C 7.819186 10.030286 5.070979 2.586522 8.998865 24 C 6.908345 9.155540 4.228858 3.502370 8.104525 25 C 6.045109 8.245841 2.849542 4.821490 7.313004 26 C 3.636345 4.166631 4.412750 11.318213 4.269696 27 C 4.016425 4.537233 5.171991 11.535191 4.479408 28 C 4.982693 4.959585 6.514441 12.860437 5.139821 29 C 5.572344 5.073731 7.181165 13.918526 5.593825 30 C 5.301366 4.735024 6.659633 13.747456 5.421068 31 C 4.384431 4.269174 5.337225 12.509212 4.779885 32 H 2.094159 2.144465 6.873711 10.875429 1.077325 33 H 3.224622 2.146376 6.090494 12.474209 3.139906 34 H 3.481433 5.398645 1.973873 8.148980 4.725542 35 H 5.067369 5.871772 3.315078 10.915545 6.010560 36 H 7.338260 8.952383 3.340273 7.704739 8.571331 37 H 7.595483 9.492397 4.074235 5.620216 8.828938 38 H 8.815937 10.882576 5.825162 3.481570 9.991892 39 H 7.093801 9.352336 4.862516 3.484590 8.224115 40 H 5.512632 7.697389 2.492323 5.633413 6.774073 41 H 3.963630 4.904600 4.925244 10.761246 4.543022 42 H 6.484318 5.760046 8.249713 14.926866 6.360848 43 H 6.056541 5.208422 7.413730 14.636000 6.081468 44 H 3.281912 3.901861 3.765112 10.638856 4.106363 45 H 2.611298 4.194432 2.693111 8.934782 3.809267 46 H 5.622746 7.068565 2.925807 9.532171 6.708466 47 H 6.654623 7.842653 3.442563 10.482825 7.720392 48 H 5.887561 6.796169 4.133651 11.228697 6.766925 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435245 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056036 4.643739 4.773390 3.903999 4.683949 18 C 6.702854 4.263114 4.240454 3.656936 4.326846 19 C 10.731157 8.839334 8.886182 8.882820 9.191921 20 C 7.543398 5.242837 5.252544 4.913262 5.438665 21 C 8.524903 6.305158 6.508570 6.130832 6.726963 22 C 9.479867 7.377961 7.568572 7.321297 7.830561 23 C 9.563718 7.550780 7.589130 7.509241 7.869074 24 C 8.702527 6.693006 6.547928 6.559339 6.806990 25 C 7.656946 5.492842 5.293732 5.201149 5.506781 26 C 3.283839 2.527463 1.516873 2.516005 3.004834 27 C 4.009338 3.634206 2.525313 3.555683 3.569900 28 C 4.590929 4.769949 3.793248 4.696683 4.574077 29 C 4.608490 5.105635 4.333819 5.071957 5.082031 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268675 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122292 6.637699 7.567145 33 H 1.077275 2.825299 3.694066 4.707771 5.892519 34 H 4.689453 2.631046 1.919768 2.487338 3.018385 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922095 5.584485 5.823319 4.937122 5.689505 37 H 8.696065 6.479474 6.811918 6.305562 7.012098 38 H 10.303425 8.248516 8.534331 8.253695 8.807554 39 H 9.009742 7.140889 6.878948 7.027148 7.141813 40 H 7.118822 4.990502 4.561787 4.567494 4.733042 41 H 4.512750 3.891164 2.721137 3.781800 3.657691 42 H 5.431861 6.152619 5.413148 6.115406 6.038541 43 H 4.442786 5.043031 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176907 4.172753 2.770279 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164192 1.088442 48 H 5.815888 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427313 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724855 10.265299 6.738287 27 C 4.829362 7.190204 6.534541 10.544219 7.368993 28 C 6.072512 8.468567 7.878816 11.887783 8.745106 29 C 6.522275 8.910679 8.509505 12.907527 9.521500 30 C 5.827669 8.132339 7.910469 12.688692 9.048797 31 C 4.498515 6.779369 6.559884 11.431735 7.715898 32 H 7.053430 8.487870 7.718797 10.087117 8.021641 33 H 5.477094 7.190427 7.022131 11.446182 8.014749 34 H 2.480545 4.225105 3.214549 7.094109 3.811790 35 H 2.117328 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720410 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850327 7.106880 6.274635 9.812453 6.928045 42 H 7.579573 9.970448 9.581586 13.930223 10.590077 43 H 6.472315 8.680225 8.600140 13.560192 9.809275 44 H 3.046102 4.663356 4.600729 9.539962 5.745638 45 H 2.628575 3.926636 3.452491 7.857442 4.313130 46 H 2.745294 4.784965 4.142592 8.473554 5.016029 47 H 2.699472 4.527534 4.395823 9.379215 5.559897 48 H 3.427650 5.714227 5.375807 10.151152 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005372 7.893696 6.682502 27 C 8.709632 9.623429 9.377880 8.150413 7.057278 28 C 10.086552 11.005048 10.741854 9.496084 8.423459 29 C 10.820803 11.836192 11.701156 10.515106 9.365097 30 C 10.277848 11.387049 11.412438 10.324439 9.092513 31 C 8.921394 10.049842 10.130367 9.091877 7.832098 32 H 8.938068 9.501634 9.225502 8.337968 7.698491 33 H 8.978848 10.029912 10.219532 9.387483 8.259680 34 H 5.154778 6.032422 5.850372 4.711613 3.528610 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235944 5.266799 5.286875 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291189 9.093153 8.715175 7.431270 6.435699 42 H 11.895515 12.902287 12.741565 11.536103 10.405667 43 H 10.987075 12.146548 12.256962 11.219076 9.957277 44 H 6.704995 7.876272 8.210080 7.452378 6.204494 45 H 5.303676 6.351532 6.569758 5.802769 4.636815 46 H 6.366103 7.340944 7.213140 6.059838 4.840157 47 H 6.751257 7.895263 8.042085 7.079170 5.778729 48 H 7.782355 8.869571 8.853180 7.735869 6.466282 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153524 5.153277 5.736289 6.288652 6.283322 33 H 3.376211 4.281164 4.708249 4.423090 3.540892 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036204 36 H 7.235171 8.258830 9.530384 9.937286 9.110479 37 H 8.322758 9.153652 10.512739 11.131977 10.466602 38 H 10.034769 10.649457 12.031918 12.830854 12.333494 39 H 8.112821 8.187441 9.485104 10.598494 10.547796 40 H 5.856745 6.111280 7.459379 8.456321 8.280017 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259336 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718592 5.486200 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664249 3.040054 3.796813 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739197 0.000000 33 H 2.919798 4.151888 0.000000 34 H 4.416841 5.368468 5.232418 0.000000 35 H 2.801574 7.009699 4.402312 3.495438 0.000000 36 H 7.760874 9.333892 8.027177 5.261088 5.198827 37 H 9.092224 9.379454 9.047695 5.700469 6.826216 38 H 10.981847 10.316887 10.832716 7.061350 8.935767 39 H 9.387676 8.350583 9.762205 4.972659 8.039954 40 H 7.076349 7.173861 7.733766 2.705631 5.586093 41 H 3.358089 5.071150 4.978594 3.152768 4.414233 42 H 3.376666 6.974666 5.196596 6.903840 5.945102 43 H 2.129151 6.963929 3.774030 6.532880 4.527393 44 H 2.968443 5.152020 2.547923 3.531939 2.452935 45 H 4.131427 4.675689 3.710349 2.390072 3.254257 46 H 4.352827 7.437203 6.381829 2.560843 3.053911 47 H 4.501096 8.582603 6.690329 3.847675 2.510264 48 H 3.199826 7.603762 5.766083 3.659096 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267800 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301467 4.942899 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846321 10.142940 7.364177 5.437894 42 H 10.992447 12.210098 13.901694 11.580878 9.477874 43 H 9.605448 11.090980 13.059175 11.496348 9.191074 44 H 5.524083 6.711342 8.681665 7.993124 5.787348 45 H 4.824039 5.490422 7.199770 6.328526 4.282918 46 H 5.802485 6.807017 8.362257 6.283817 3.965520 47 H 5.430550 6.941654 8.820981 7.491639 5.123245 48 H 6.718714 8.074664 9.859137 7.989091 5.622478 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650570 4.327992 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318257 5.105215 4.706134 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190288387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791861288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000025 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2594 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000095 0.000003629 0.000001117 2 9 0.000002245 0.000003260 0.000001462 3 9 -0.000001300 -0.000001138 -0.000000722 4 8 -0.000000777 -0.000000815 -0.000000434 5 7 0.000003792 -0.000000665 -0.000000014 6 7 0.000003159 -0.000002471 0.000000148 7 7 0.000005359 -0.000001957 0.000000269 8 7 -0.000001190 0.000000777 0.000000022 9 7 -0.000003147 -0.000005831 -0.000002485 10 6 0.000004364 -0.000003581 -0.000000222 11 6 0.000004331 -0.000000259 0.000001262 12 6 0.000002144 0.000000185 0.000000508 13 6 0.000000366 0.000000668 0.000000096 14 6 -0.000000845 0.000002212 0.000000628 15 6 -0.000002577 0.000002622 0.000000342 16 6 -0.000000402 0.000002259 0.000000533 17 6 -0.000000419 0.000002651 0.000000712 18 6 -0.000000948 0.000000853 0.000000071 19 6 -0.000002660 -0.000004796 -0.000002077 20 6 -0.000001344 -0.000000535 -0.000000430 21 6 -0.000001027 -0.000000521 -0.000000483 22 6 -0.000001256 -0.000001973 -0.000000916 23 6 -0.000002406 -0.000003233 -0.000001570 24 6 -0.000002642 -0.000003360 -0.000001426 25 6 -0.000002411 -0.000001821 -0.000001036 26 6 0.000000335 0.000000875 0.000000345 27 6 -0.000000576 -0.000000171 -0.000000284 28 6 -0.000000639 -0.000000050 0.000000244 29 6 0.000000399 0.000001315 0.000000400 30 6 0.000001374 0.000002397 0.000000930 31 6 0.000001280 0.000002167 0.000001167 32 1 0.000004637 -0.000004590 -0.000000556 33 1 0.000004828 0.000000672 0.000001210 34 1 -0.000000884 -0.000000840 -0.000000394 35 1 0.000000036 0.000003498 0.000001126 36 1 -0.000000219 0.000003072 0.000000916 37 1 -0.000000325 0.000000545 0.000000113 38 1 -0.000001088 -0.000001897 -0.000000836 39 1 -0.000003433 -0.000004370 -0.000002075 40 1 -0.000002624 -0.000001910 -0.000001156 41 1 -0.000001312 -0.000001268 -0.000000728 42 1 0.000000403 0.000001425 0.000000539 43 1 0.000002111 0.000003433 0.000001514 44 1 0.000002798 0.000001706 0.000001073 45 1 0.000002112 0.000000015 0.000000469 46 1 -0.000003404 0.000001384 -0.000000243 47 1 -0.000003387 0.000003647 0.000000484 48 1 -0.000002737 0.000002788 0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005831 RMS 0.000002043 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 0.000000066 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= 9.09D-12 DEPred=-2.23D-11 R=-4.07D-01 Trust test=-4.07D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.55607523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38222 0.61778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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-0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 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 0.000030 0.000004 NO Predicted change in Energy=-3.526236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100689 6.703115 2 9 0 -1.707140 11.025980 3.033197 3 9 0 2.316908 9.183279 -0.078967 4 8 0 1.179268 8.317538 4.484316 5 7 0 1.080573 11.284218 4.983509 6 7 0 2.361965 11.070296 5.345125 7 7 0 2.167754 13.017914 4.215785 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572286 4.011929 12.032588 10 6 0 2.969809 12.137010 4.863586 11 6 0 0.986145 12.441975 4.309056 12 6 0 0.046441 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256764 7.085935 3.485357 16 6 0 -1.425137 7.892692 5.822010 17 6 0 -2.169911 7.374459 8.070357 18 6 0 -0.876120 7.028286 7.795047 19 6 0 2.818156 4.523537 11.316131 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204452 6.282053 10.080699 22 6 0 0.690300 5.670414 10.936741 23 6 0 1.888761 5.153191 10.434664 24 6 0 2.176265 5.255918 9.071132 25 6 0 1.271765 5.867270 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313093 9.636222 0.689992 29 6 0 0.414741 10.538068 0.151303 30 6 0 -0.614915 11.000268 0.959065 31 6 0 -0.705586 10.541008 2.257561 32 1 0 4.028925 12.287441 4.991145 33 1 0 0.050759 12.814644 3.926052 34 1 0 1.005182 7.864190 5.326175 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727082 7.230734 8.979678 37 1 0 -1.118475 6.693122 10.485077 38 1 0 0.472192 5.595943 11.992048 39 1 0 3.102203 4.855685 8.684533 40 1 0 1.487701 5.941791 7.167870 41 1 0 1.940028 8.476312 2.378068 42 1 0 0.523894 10.870667 -0.869992 43 1 0 -1.342561 11.711136 0.596733 44 1 0 -0.908171 10.830488 5.204901 45 1 0 0.196290 9.918730 6.241035 46 1 0 -0.403633 6.452333 3.719978 47 1 0 -2.170084 6.510801 3.625974 48 1 0 -1.192585 7.383744 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380457 3.412000 5.618819 3.010004 0.000000 6 N 6.194146 4.680233 5.743138 3.117281 1.348515 7 N 7.487583 4.514545 5.759476 4.810691 2.185650 8 N 2.551247 5.224999 7.395851 2.800231 4.520607 9 N 9.329093 12.572123 13.229081 9.013391 10.429973 10 C 7.358585 5.143788 5.794794 4.235357 2.076258 11 C 6.300203 3.299491 5.625369 4.132674 1.343207 12 C 3.965940 2.906499 5.891332 2.415213 1.441611 13 C 3.993321 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753540 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238649 9.477070 4.996608 5.948151 18 C 2.538659 6.272748 8.765816 4.104599 5.463182 19 C 8.172584 11.461547 12.321229 7.984616 9.424866 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627294 10.862467 6.113705 7.256328 22 C 6.060636 9.843567 11.676125 6.991434 8.191953 23 C 6.749771 10.109493 11.267713 6.776659 8.243649 24 C 6.283675 9.210380 9.958326 5.604142 7.365433 25 C 4.971442 7.900722 9.000711 4.471128 6.314660 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356437 4.054412 3.668097 3.342681 32 H 8.275954 6.190903 6.186506 4.912999 3.114369 33 H 6.216885 2.662088 5.861947 4.670027 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550512 6.053841 6.848236 37 H 4.411790 8.640063 11.384277 6.627781 7.495414 38 H 6.754909 10.700271 12.727190 8.017049 9.046890 39 H 7.106426 9.650902 9.805289 5.772688 7.688342 40 H 4.913500 7.290508 7.981947 3.597328 5.786080 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697305 2.322255 6.405754 3.345379 2.051825 45 H 3.621531 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412152 2.562962 5.210230 47 H 3.540001 4.577395 6.403266 3.901180 5.932553 48 H 4.648209 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798346 12.007618 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852396 0.000000 11 C 2.201777 1.317803 5.759595 11.722062 2.082169 12 C 2.438614 3.586647 3.289182 9.914119 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888340 3.133744 10.287099 6.728803 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451667 8.094545 2.300774 7.744592 7.705971 18 C 5.729325 7.612617 1.376286 6.844229 7.034465 19 C 8.872490 11.090193 6.465631 1.159209 9.981147 20 C 6.207568 8.282580 2.455603 5.378171 7.503031 21 C 7.206903 9.241018 3.728765 4.819448 8.460185 22 C 7.951061 10.066771 4.867130 3.501042 9.159489 23 C 7.819173 10.030262 5.070981 2.586522 8.998850 24 C 6.908300 9.155493 4.228859 3.502371 8.104479 25 C 6.045068 8.245799 2.849542 4.821491 7.312963 26 C 3.636327 4.166633 4.412748 11.318213 4.269683 27 C 4.016403 4.537239 5.171994 11.535200 4.479392 28 C 4.982666 4.959587 6.514443 12.860448 5.139799 29 C 5.572318 5.073727 7.181166 13.918531 5.593800 30 C 5.301343 4.735015 6.659631 13.747452 5.421043 31 C 4.384411 4.269167 5.337222 12.509206 4.779865 32 H 2.094159 2.144465 6.873708 10.875410 1.077325 33 H 3.224622 2.146377 6.090480 12.474168 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915544 6.010554 36 H 7.338298 8.952405 3.340273 7.704739 8.571367 37 H 7.595540 9.492435 4.074237 5.620215 8.828994 38 H 8.815973 10.882594 5.825164 3.481569 9.991928 39 H 7.093729 9.352266 4.862516 3.484591 8.224041 40 H 5.512559 7.697324 2.492323 5.633413 6.774002 41 H 3.963611 4.904611 4.925249 10.761261 4.543012 42 H 6.484291 5.760041 8.249715 14.926873 6.360820 43 H 6.056518 5.208409 7.413727 14.635993 6.081442 44 H 3.281913 3.901858 3.765095 10.638822 4.106363 45 H 2.611304 4.194431 2.693096 8.934748 3.809270 46 H 5.622741 7.068572 2.925825 9.532208 6.708465 47 H 6.654618 7.842655 3.442579 10.482859 7.720389 48 H 5.887550 6.796171 4.133662 11.228726 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702850 4.263111 4.240455 3.656938 4.326852 19 C 10.731124 8.839309 8.886177 8.882825 9.191947 20 C 7.543384 5.242824 5.252543 4.913264 5.438679 21 C 8.524907 6.305161 6.508577 6.130835 6.726971 22 C 9.479862 7.377957 7.568577 7.321300 7.830574 23 C 9.563690 7.550757 7.589126 7.509245 7.869098 24 C 8.702481 6.692967 6.547915 6.559343 6.807021 25 C 7.656904 5.492804 5.293718 5.201153 5.506810 26 C 3.283851 2.527462 1.516873 2.516005 3.004835 27 C 4.009355 3.634206 2.525313 3.555684 3.569902 28 C 4.590945 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892532 34 H 4.689457 2.631041 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584502 5.823326 4.937121 5.689496 37 H 8.696090 6.479496 6.811935 6.305566 7.012097 38 H 10.303430 8.248521 8.534340 8.253699 8.807563 39 H 9.009678 7.140836 6.878928 7.027152 7.141852 40 H 7.118762 4.990446 4.561761 4.567498 4.733082 41 H 4.512770 3.891164 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544227 7.368999 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910469 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431728 7.715895 32 H 7.053436 8.487905 7.718812 10.087102 8.021647 33 H 5.477092 7.190428 7.022120 11.446143 8.014728 34 H 2.480548 4.225114 3.214555 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571084 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850329 7.106887 6.274642 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663364 4.600720 9.539930 5.745619 45 H 2.628581 3.926658 3.452490 7.857410 4.313114 46 H 2.745295 4.784961 4.142603 8.473589 5.016050 47 H 2.699471 4.527522 4.395829 9.379247 5.559914 48 H 3.427649 5.714220 5.375812 10.151179 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150414 7.057276 28 C 10.086565 11.005062 10.741862 9.496086 8.423459 29 C 10.820812 11.836201 11.701160 10.515104 9.365094 30 C 10.277852 11.387052 11.412435 10.324431 9.092505 31 C 8.921398 10.049844 10.130362 9.091865 7.832087 32 H 8.938107 9.501663 9.225494 8.337924 7.698452 33 H 8.978840 10.029895 10.219498 9.387436 8.259637 34 H 5.154792 6.032433 5.850375 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093172 8.715188 7.431275 6.435701 42 H 11.895524 12.902297 12.741571 11.536103 10.405666 43 H 10.987077 12.146548 12.256956 11.219065 9.957267 44 H 6.704990 7.876259 8.210051 7.452336 6.204455 45 H 5.303682 6.351527 6.569729 5.802721 4.636767 46 H 6.366117 7.340964 7.213171 6.059879 4.840196 47 H 6.751261 7.895275 8.042114 7.079211 5.778768 48 H 7.782363 8.869585 8.853204 7.735901 6.466310 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153253 5.736256 6.288617 6.283290 33 H 3.376236 4.281196 4.708284 4.423122 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530387 9.937289 9.110481 37 H 8.322773 9.153671 10.512757 11.131991 10.466613 38 H 10.034779 10.649474 12.031935 12.830867 12.333501 39 H 8.112806 8.187436 9.485101 10.598488 10.547783 40 H 5.856727 6.111270 7.459372 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416841 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333934 8.027178 5.261098 5.198824 37 H 9.092235 9.379522 9.047704 5.700490 6.826215 38 H 10.981852 10.316935 10.832707 7.061366 8.935766 39 H 9.387658 8.350505 9.762145 4.972642 8.039954 40 H 7.076330 7.173788 7.733711 2.705602 5.586093 41 H 3.358089 5.071131 4.978626 3.152771 4.414233 42 H 3.376667 6.974626 5.196628 6.903841 5.945103 43 H 2.129151 6.963896 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381844 2.560853 3.053911 47 H 4.501098 8.582598 6.690338 3.847683 2.510264 48 H 3.199827 7.603749 5.766100 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846344 10.142962 7.364176 5.437886 42 H 10.992449 12.210112 13.901707 11.580873 9.477867 43 H 9.605450 11.090989 13.059178 11.496332 9.191059 44 H 5.524094 6.711355 8.681660 7.993072 5.787297 45 H 4.824064 5.490450 7.199775 6.328463 4.282851 46 H 5.802479 6.807021 8.362273 6.283866 3.965571 47 H 5.430534 6.941644 8.820986 7.491691 5.123299 48 H 6.718705 8.074663 9.859147 7.989130 5.622515 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723719 6.817598 6.074914 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190763704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792336638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000015 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000018 0.000003838 0.000001210 2 9 0.000002226 0.000003252 0.000001487 3 9 -0.000001412 -0.000001103 -0.000000639 4 8 -0.000000667 -0.000000849 -0.000000390 5 7 0.000003264 -0.000000839 0.000000412 6 7 0.000003217 -0.000002587 -0.000000138 7 7 0.000005262 -0.000002037 0.000000411 8 7 -0.000001103 0.000000755 0.000000008 9 7 -0.000003100 -0.000005892 -0.000002500 10 6 0.000004428 -0.000003175 -0.000000145 11 6 0.000004580 -0.000000577 0.000000760 12 6 0.000002204 0.000000435 0.000000585 13 6 0.000000287 0.000000727 0.000000287 14 6 -0.000000692 0.000002318 0.000000594 15 6 -0.000002653 0.000002549 0.000000266 16 6 -0.000000700 0.000002192 0.000000537 17 6 -0.000000379 0.000002538 0.000000722 18 6 -0.000000994 0.000000939 0.000000152 19 6 -0.000002740 -0.000004718 -0.000002059 20 6 -0.000001419 -0.000000501 -0.000000480 21 6 -0.000000972 -0.000000519 -0.000000341 22 6 -0.000001431 -0.000001880 -0.000000882 23 6 -0.000002321 -0.000003289 -0.000001494 24 6 -0.000002729 -0.000003310 -0.000001641 25 6 -0.000002277 -0.000001937 -0.000001081 26 6 0.000000289 0.000000904 0.000000355 27 6 -0.000000595 -0.000000228 -0.000000161 28 6 -0.000000530 0.000000019 -0.000000166 29 6 0.000000408 0.000001283 0.000000507 30 6 0.000001340 0.000002379 0.000001072 31 6 0.000001336 0.000002141 0.000000923 32 1 0.000004647 -0.000004628 -0.000000522 33 1 0.000004906 0.000000764 0.000001239 34 1 -0.000000894 -0.000000818 -0.000000460 35 1 0.000000029 0.000003447 0.000001111 36 1 -0.000000220 0.000003010 0.000000914 37 1 -0.000000298 0.000000564 0.000000115 38 1 -0.000001084 -0.000001878 -0.000000834 39 1 -0.000003391 -0.000004409 -0.000002093 40 1 -0.000002622 -0.000001934 -0.000001147 41 1 -0.000001308 -0.000001266 -0.000000662 42 1 0.000000428 0.000001407 0.000000542 43 1 0.000002105 0.000003425 0.000001515 44 1 0.000002895 0.000001651 0.000001119 45 1 0.000002111 -0.000000018 0.000000402 46 1 -0.000003378 0.000001407 -0.000000242 47 1 -0.000003336 0.000003699 0.000000499 48 1 -0.000002698 0.000002747 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005892 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000017 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 4.55D-12 DEPred=-3.53D-11 R=-1.29D-01 Trust test=-1.29D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.79459827D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76676 0.23324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 0.00000 -0.00000 2.01225 A10 2.12096 0.00000 -0.00000 0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A15 1.97214 0.00000 -0.00000 0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 0.00000 1.87934 A17 1.88438 -0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 -0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A34 1.92710 0.00000 -0.00000 0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 -0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 0.00000 -0.00000 2.14807 A42 1.92935 0.00000 -0.00000 0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 -0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 -0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 -0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 -0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 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2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 -0.00000 0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 0.00000 2.06307 A76 2.09898 -0.00000 -0.00000 0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 -0.00000 0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 -0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 -0.00000 0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D3 0.00541 -0.00000 0.00000 -0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 -0.00000 0.00000 -3.11931 D5 1.22898 -0.00000 0.00000 -0.00000 0.00000 1.22898 D6 -0.86698 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.658520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901561 8.100696 6.703118 2 9 0 -1.707143 11.025977 3.033193 3 9 0 2.316912 9.183279 -0.078964 4 8 0 1.179269 8.317543 4.484319 5 7 0 1.080569 11.284222 4.983510 6 7 0 2.361959 11.070304 5.345132 7 7 0 2.167751 13.017917 4.215784 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572283 4.011918 12.032583 10 6 0 2.969804 12.137016 4.863593 11 6 0 0.986142 12.441977 4.309052 12 6 0 0.046437 10.312770 5.238648 13 6 0 0.063907 9.133634 4.236210 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256759 7.085934 3.485359 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169908 7.374466 8.070360 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818155 4.523528 11.316126 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204446 6.282060 10.080701 22 6 0 0.690305 5.670418 10.936741 23 6 0 1.888760 5.153186 10.434661 24 6 0 2.176259 5.255905 9.071128 25 6 0 1.271760 5.867260 8.223112 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219471 9.178809 1.991253 28 6 0 1.313095 9.636222 0.689993 29 6 0 0.414742 10.538065 0.151302 30 6 0 -0.614916 11.000264 0.959062 31 6 0 -0.705587 10.541006 2.257558 32 1 0 4.028919 12.287450 4.991156 33 1 0 0.050757 12.814642 3.926042 34 1 0 1.005183 7.864194 5.326178 35 1 0 -2.084650 8.969942 4.122702 36 1 0 -2.727078 7.230742 8.979681 37 1 0 -1.118465 6.693138 10.485080 38 1 0 0.472201 5.595954 11.992050 39 1 0 3.102193 4.855664 8.684526 40 1 0 1.487692 5.941775 7.167866 41 1 0 1.940031 8.476316 2.378072 42 1 0 0.523895 10.870662 -0.869993 43 1 0 -1.342563 11.711129 0.596728 44 1 0 -0.908175 10.830490 5.204898 45 1 0 0.196284 9.918734 6.241035 46 1 0 -0.403627 6.452333 3.719982 47 1 0 -2.170078 6.510798 3.625975 48 1 0 -1.192579 7.383741 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842752 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380450 3.412002 5.618821 3.010003 0.000000 6 N 6.194137 4.680237 5.743145 3.117282 1.348515 7 N 7.487577 4.514548 5.759475 4.810688 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520609 9 N 9.329093 12.572127 13.229078 9.013391 10.429980 10 C 7.358577 5.143792 5.794799 4.235356 2.076258 11 C 6.300198 3.299493 5.625365 4.132671 1.343207 12 C 3.965934 2.906499 5.891333 2.415213 1.441611 13 C 3.993318 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753543 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238648 9.477069 4.996606 5.948146 18 C 2.538659 6.272749 8.765814 4.104598 5.463182 19 C 8.172584 11.461551 12.321226 7.984616 9.424873 20 C 3.975885 7.546079 9.495909 4.779375 6.238431 21 C 4.689342 8.627294 10.862463 6.113702 7.256325 22 C 6.060637 9.843568 11.676121 6.991431 8.191951 23 C 6.749771 10.109497 11.267710 6.776659 8.243654 24 C 6.283675 9.210385 9.958325 5.604144 7.365445 25 C 4.971441 7.900726 9.000710 4.471131 6.314670 26 C 5.202100 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376240 31 C 5.526338 1.356436 4.054412 3.668097 3.342683 32 H 8.275946 6.190908 6.186514 4.912999 3.114369 33 H 6.216882 2.662088 5.861938 4.670023 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127748 10.550511 6.053839 6.848231 37 H 4.411790 8.640061 11.384272 6.627775 7.495404 38 H 6.754910 10.700271 12.727185 8.017045 9.046886 39 H 7.106425 9.650909 9.805289 5.772693 7.688359 40 H 4.913499 7.290514 7.981948 3.597336 5.786096 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263174 2.557091 4.498704 5.743642 5.029679 44 H 3.697299 2.322254 6.405754 3.345379 2.051825 45 H 3.621523 3.890921 6.706739 2.572183 2.056183 46 H 4.225621 4.805106 5.412152 2.562963 5.210229 47 H 3.540007 4.577394 6.403266 3.901180 5.932553 48 H 4.648212 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683940 0.000000 9 N 9.798352 12.007625 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852402 0.000000 11 C 2.201777 1.317803 5.759597 11.722071 2.082169 12 C 2.438614 3.586647 3.289185 9.914125 3.466210 13 C 3.203349 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888339 3.133741 10.287092 6.728804 16 C 4.966560 6.461944 1.301183 8.865993 6.184525 17 C 6.451659 8.094540 2.300774 7.744592 7.705964 18 C 5.729322 7.612616 1.376286 6.844229 7.034462 19 C 8.872495 11.090200 6.465630 1.159209 9.981152 20 C 6.207567 8.282582 2.455603 5.378171 7.503031 21 C 7.206894 9.241014 3.728764 4.819448 8.460177 22 C 7.951055 10.066769 4.867130 3.501042 9.159484 23 C 7.819176 10.030267 5.070980 2.586522 8.998853 24 C 6.908311 9.155505 4.228859 3.502371 8.104490 25 C 6.045078 8.245809 2.849542 4.821491 7.312973 26 C 3.636332 4.166633 4.412749 11.318213 4.269686 27 C 4.016409 4.537237 5.171993 11.535198 4.479396 28 C 4.982673 4.959587 6.514443 12.860446 5.139805 29 C 5.572325 5.073728 7.181166 13.918530 5.593806 30 C 5.301349 4.735018 6.659632 13.747453 5.421049 31 C 4.384416 4.269169 5.337223 12.509207 4.779870 32 H 2.094159 2.144465 6.873709 10.875415 1.077325 33 H 3.224622 2.146377 6.090483 12.474178 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338289 8.952400 3.340273 7.704739 8.571358 37 H 7.595525 9.492424 4.074237 5.620215 8.828979 38 H 8.815963 10.882588 5.825164 3.481569 9.991918 39 H 7.093748 9.352284 4.862516 3.484591 8.224060 40 H 5.512578 7.697340 2.492323 5.633413 6.774020 41 H 3.963616 4.904609 4.925248 10.761258 4.543014 42 H 6.484298 5.760043 8.249715 14.926872 6.360827 43 H 6.056524 5.208413 7.413728 14.635995 6.081449 44 H 3.281913 3.901859 3.765099 10.638831 4.106363 45 H 2.611303 4.194431 2.693099 8.934757 3.809270 46 H 5.622742 7.068571 2.925821 9.532199 6.708465 47 H 6.654619 7.842655 3.442575 10.482851 7.720390 48 H 5.887553 6.796171 4.133660 11.228719 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056044 4.643750 4.773395 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731132 8.839315 8.886178 8.882824 9.191941 20 C 7.543387 5.242827 5.252543 4.913264 5.438676 21 C 8.524905 6.305160 6.508575 6.130834 6.726969 22 C 9.479862 7.377958 7.568576 7.321299 7.830571 23 C 9.563696 7.550763 7.589127 7.509244 7.869092 24 C 8.702492 6.692976 6.547919 6.559342 6.807014 25 C 7.656915 5.492814 5.293722 5.201152 5.506803 26 C 3.283848 2.527462 1.516873 2.516005 3.004834 27 C 4.009351 3.634206 2.525313 3.555684 3.569902 28 C 4.590942 4.769948 3.793247 4.696683 4.574078 29 C 4.608498 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637696 7.567139 33 H 1.077275 2.825299 3.694076 4.707776 5.892529 34 H 4.689456 2.631042 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922105 5.584498 5.823325 4.937121 5.689498 37 H 8.696082 6.479490 6.811930 6.305565 7.012098 38 H 10.303428 8.248519 8.534338 8.253698 8.807561 39 H 9.009694 7.140850 6.878933 7.027151 7.141843 40 H 7.118777 4.990461 4.561768 4.567497 4.733072 41 H 4.512766 3.891164 2.721137 3.781800 3.657692 42 H 5.431869 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192201 5.724856 10.265298 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887790 8.745111 29 C 6.522276 8.910682 8.509507 12.907530 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779371 6.559883 11.431730 7.715896 32 H 7.053435 8.487896 7.718808 10.087105 8.021645 33 H 5.477093 7.190427 7.022122 11.446153 8.014732 34 H 2.480547 4.225112 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720407 2.721641 4.571085 2.155369 38 H 6.851589 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812464 6.928053 42 H 7.579574 9.970450 9.581588 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046101 4.663362 4.600722 9.539938 5.745624 45 H 2.628579 3.926652 3.452490 7.857418 4.313118 46 H 2.745295 4.784962 4.142600 8.473581 5.016045 47 H 2.699471 4.527525 4.395828 9.379240 5.559910 48 H 3.427649 5.714222 5.375811 10.151173 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055596 9.005371 7.893690 6.682495 27 C 8.709642 9.623439 9.377886 8.150414 7.057277 28 C 10.086562 11.005059 10.741861 9.496086 8.423459 29 C 10.820810 11.836199 11.701159 10.515105 9.365095 30 C 10.277851 11.387051 11.412436 10.324434 9.092507 31 C 8.921397 10.049843 10.130363 9.091868 7.832090 32 H 8.938096 9.501655 9.225496 8.337935 7.698462 33 H 8.978841 10.029898 10.219506 9.387448 8.259647 34 H 5.154788 6.032431 5.850374 4.711607 3.528603 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235942 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291202 9.093168 8.715186 7.431275 6.435701 42 H 11.895522 12.902294 12.741570 11.536104 10.405666 43 H 10.987076 12.146547 12.256957 11.219068 9.957270 44 H 6.704991 7.876262 8.210058 7.452347 6.204465 45 H 5.303680 6.351528 6.569736 5.802733 4.636779 46 H 6.366114 7.340959 7.213164 6.059869 4.840187 47 H 6.751260 7.895273 8.042107 7.079202 5.778759 48 H 7.782361 8.869582 8.853199 7.735893 6.466303 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153510 5.153258 5.736263 6.288626 6.283298 33 H 3.376230 4.281189 4.708276 4.423115 3.540912 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258835 9.530387 9.937288 9.110480 37 H 8.322769 9.153666 10.512752 11.131988 10.466609 38 H 10.034777 10.649470 12.031931 12.830864 12.333499 39 H 8.112810 8.187438 9.485103 10.598490 10.547787 40 H 5.856732 6.111273 7.459374 8.456315 8.280007 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739179 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495440 0.000000 36 H 7.760877 9.333924 8.027177 5.261095 5.198825 37 H 9.092231 9.379504 9.047700 5.700485 6.826215 38 H 10.981851 10.316922 10.832708 7.061362 8.935766 39 H 9.387663 8.350525 9.762160 4.972646 8.039954 40 H 7.076335 7.173807 7.733725 2.705610 5.586094 41 H 3.358089 5.071135 4.978618 3.152771 4.414233 42 H 3.376666 6.974636 5.196621 6.903841 5.945103 43 H 2.129151 6.963904 3.774045 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390066 3.254259 46 H 4.352828 7.437200 6.381841 2.560852 3.053911 47 H 4.501097 8.582599 6.690336 3.847682 2.510264 48 H 3.199827 7.603752 5.766096 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267792 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846338 10.142957 7.364178 5.437889 42 H 10.992449 12.210108 13.901704 11.580875 9.477870 43 H 9.605449 11.090986 13.059177 11.496336 9.191063 44 H 5.524091 6.711351 8.681661 7.993085 5.787310 45 H 4.824058 5.490442 7.199773 6.328479 4.282868 46 H 5.802481 6.807020 8.362270 6.283854 3.965559 47 H 5.430538 6.941647 8.820985 7.491679 5.123286 48 H 6.718707 8.074664 9.859145 7.989121 5.622506 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904308 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190479544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792052478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2038 1009. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 0.000003790 0.000001178 2 9 0.000002259 0.000003248 0.000001475 3 9 -0.000001349 -0.000001136 -0.000000691 4 8 -0.000000693 -0.000000855 -0.000000399 5 7 0.000003207 -0.000000755 0.000000331 6 7 0.000003176 -0.000002672 -0.000000168 7 7 0.000005252 -0.000002045 0.000000423 8 7 -0.000001088 0.000000808 -0.000000038 9 7 -0.000003039 -0.000005913 -0.000002428 10 6 0.000004493 -0.000003094 -0.000000189 11 6 0.000004577 -0.000000615 0.000000891 12 6 0.000002195 0.000000408 0.000000572 13 6 0.000000302 0.000000796 0.000000223 14 6 -0.000000694 0.000002324 0.000000627 15 6 -0.000002650 0.000002557 0.000000272 16 6 -0.000000745 0.000002217 0.000000470 17 6 -0.000000385 0.000002526 0.000000705 18 6 -0.000001042 0.000000908 0.000000266 19 6 -0.000003006 -0.000004549 -0.000002337 20 6 -0.000001414 -0.000000495 -0.000000513 21 6 -0.000000942 -0.000000581 -0.000000272 22 6 -0.000001252 -0.000001983 -0.000000948 23 6 -0.000002279 -0.000003320 -0.000001402 24 6 -0.000002729 -0.000003316 -0.000001429 25 6 -0.000002228 -0.000001940 -0.000001058 26 6 0.000000192 0.000000978 0.000000344 27 6 -0.000000655 -0.000000222 -0.000000092 28 6 -0.000000576 0.000000045 -0.000000148 29 6 0.000000373 0.000001319 0.000000496 30 6 0.000001340 0.000002357 0.000001154 31 6 0.000001442 0.000002063 0.000000913 32 1 0.000004651 -0.000004635 -0.000000532 33 1 0.000004932 0.000000750 0.000001269 34 1 -0.000000875 -0.000000828 -0.000000448 35 1 0.000000042 0.000003434 0.000001122 36 1 -0.000000222 0.000003013 0.000000918 37 1 -0.000000334 0.000000552 0.000000108 38 1 -0.000001105 -0.000001883 -0.000000892 39 1 -0.000003412 -0.000004364 -0.000002099 40 1 -0.000002613 -0.000001909 -0.000001168 41 1 -0.000001289 -0.000001289 -0.000000675 42 1 0.000000432 0.000001407 0.000000542 43 1 0.000002118 0.000003429 0.000001511 44 1 0.000002925 0.000001639 0.000001123 45 1 0.000002112 -0.000000008 0.000000403 46 1 -0.000003386 0.000001405 -0.000000246 47 1 -0.000003340 0.000003689 0.000000495 48 1 -0.000002705 0.000002747 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005913 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000053 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= -2.23D-11 DEPred=-2.66D-12 R= 8.38D+00 Trust test= 8.38D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.62765483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.003053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901585 8.100635 6.703092 2 9 0 -1.707119 11.026002 3.033227 3 9 0 2.316876 9.183277 -0.078991 4 8 0 1.179260 8.317504 4.484292 5 7 0 1.080604 11.284191 4.983506 6 7 0 2.362005 11.070244 5.345074 7 7 0 2.167780 13.017894 4.215793 8 7 0 -0.478477 7.325602 6.511441 9 7 0 3.572297 4.012006 12.032628 10 6 0 2.969845 12.136962 4.863542 11 6 0 0.986166 12.441968 4.309090 12 6 0 0.046469 10.312744 5.238653 13 6 0 0.063910 9.133617 4.236204 14 6 0 -1.255971 8.316076 4.393499 15 6 0 -1.256796 7.085945 3.485343 16 6 0 -1.425142 7.892682 5.822005 17 6 0 -2.169932 7.374412 8.070337 18 6 0 -0.876129 7.028270 7.795041 19 6 0 2.818164 4.523597 11.316161 20 6 0 0.069861 6.386681 8.713200 21 6 0 -0.204491 6.282003 10.080691 22 6 0 0.690265 5.670383 10.936741 23 6 0 1.888765 5.153231 10.434685 24 6 0 2.176302 5.256007 9.071164 25 6 0 1.271797 5.867341 8.223138 26 6 0 0.189269 9.631600 2.808898 27 6 0 1.219454 9.178799 1.991236 28 6 0 1.313073 9.636227 0.689981 29 6 0 0.414729 10.538091 0.151309 30 6 0 -0.614913 11.000297 0.959085 31 6 0 -0.705579 10.541025 2.257577 32 1 0 4.028968 12.287378 4.991068 33 1 0 0.050771 12.814657 3.926127 34 1 0 1.005182 7.864165 5.326158 35 1 0 -2.084650 8.969959 4.122713 36 1 0 -2.727110 7.230671 8.979651 37 1 0 -1.118545 6.693016 10.485054 38 1 0 0.472131 5.595874 11.992040 39 1 0 3.102269 4.855828 8.684580 40 1 0 1.487761 5.941899 7.167901 41 1 0 1.940006 8.476289 2.378038 42 1 0 0.523878 10.870699 -0.869983 43 1 0 -1.342552 11.711178 0.596766 44 1 0 -0.908139 10.830473 5.204924 45 1 0 0.196328 9.918698 6.241034 46 1 0 -0.403671 6.452329 3.719950 47 1 0 -2.170122 6.510822 3.625962 48 1 0 -1.192622 7.383764 2.440332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842771 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650097 4.215773 4.781975 0.000000 5 N 5.380504 3.411986 5.618814 3.010013 0.000000 6 N 6.194204 4.680210 5.743096 3.117276 1.348515 7 N 7.487627 4.514525 5.759486 4.810710 2.185649 8 N 2.551246 5.224988 7.395860 2.800231 4.520591 9 N 9.329093 12.572096 13.229113 9.013396 10.429924 10 C 7.358640 5.143762 5.794761 4.235362 2.076258 11 C 6.300240 3.299481 5.625399 4.132698 1.343206 12 C 3.965984 2.906496 5.891331 2.415214 1.441612 13 C 3.993338 2.857415 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436923 3.823270 15 C 3.753510 3.991397 5.465748 2.906717 5.033209 16 C 1.731891 4.204104 7.105637 2.958523 4.299322 17 C 1.712331 6.238653 9.477077 4.996622 5.948183 18 C 2.538659 6.272741 8.765827 4.104608 5.463186 19 C 8.172585 11.461521 12.321258 7.984621 9.424822 20 C 3.975885 7.546062 9.495928 4.779383 6.238415 21 C 4.689340 8.627292 10.862495 6.113731 7.256352 22 C 6.060635 9.843558 11.676156 6.991456 8.191960 23 C 6.749772 10.109471 11.267738 6.776665 8.243612 24 C 6.283678 9.210347 9.958340 5.604127 7.365358 25 C 4.971445 7.900690 9.000720 4.471110 6.314589 26 C 5.202112 2.364523 3.614915 2.348164 2.873056 27 C 6.351928 3.614240 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604800 29 C 7.737247 3.611889 2.346640 4.928514 4.934590 30 C 6.828655 2.344278 3.602020 4.779490 4.376224 31 C 5.526351 1.356436 4.054412 3.668096 3.342669 32 H 8.276014 6.190873 6.186453 4.912999 3.114369 33 H 6.216908 2.662093 5.862006 4.670056 2.126248 34 H 4.149060 4.755137 5.716312 0.971883 3.437975 35 H 2.842791 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127754 10.550519 6.053857 6.848276 37 H 4.411786 8.640076 11.384312 6.627821 7.495477 38 H 6.754906 10.700269 12.727228 8.017080 9.046919 39 H 7.106429 9.650858 9.805296 5.772658 7.688233 40 H 4.913506 7.290466 7.981943 3.597281 5.785969 41 H 6.502939 4.497981 2.584348 2.245050 3.925728 42 H 8.761194 4.498501 2.586098 5.967964 5.894425 43 H 7.263183 2.557091 4.498704 5.743642 5.029660 44 H 3.697344 2.322255 6.405757 3.345379 2.051824 45 H 3.621590 3.890921 6.706734 2.572182 2.056184 46 H 4.225592 4.805107 5.412153 2.562961 5.210233 47 H 3.539954 4.577397 6.403268 3.901178 5.932554 48 H 4.648181 3.725873 4.679937 3.267334 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683926 0.000000 9 N 9.798311 12.007564 7.607377 0.000000 10 C 1.318799 1.356072 6.144565 10.852357 0.000000 11 C 2.201777 1.317803 5.759577 11.722003 2.082169 12 C 2.438614 3.586648 3.289160 9.914073 3.466210 13 C 3.203335 4.417499 2.956316 9.966137 4.225884 14 C 4.645501 5.818999 2.463983 10.009668 5.716436 15 C 5.694642 6.888345 3.133765 10.287143 6.728796 16 C 4.966572 6.461950 1.301182 8.865995 6.184536 17 C 6.451720 8.094575 2.300774 7.744592 7.706019 18 C 5.729346 7.612621 1.376286 6.844230 7.034483 19 C 8.872460 11.090145 6.465633 1.159209 9.981114 20 C 6.207573 8.282567 2.455604 5.378172 7.503033 21 C 7.206956 9.241046 3.728768 4.819447 8.460236 22 C 7.951097 10.066783 4.867133 3.501041 9.159524 23 C 7.819152 10.030224 5.070983 2.586522 8.998826 24 C 6.908225 9.155413 4.228860 3.502372 8.104402 25 C 6.044998 8.245727 2.849542 4.821491 7.312893 26 C 3.636298 4.166635 4.412746 11.318210 4.269662 27 C 4.016368 4.537249 5.171998 11.535214 4.479369 28 C 4.982625 4.959592 6.514448 12.860466 5.139765 29 C 5.572276 5.073720 7.181168 13.918539 5.593760 30 C 5.301304 4.735000 6.659628 13.747446 5.421004 31 C 4.384379 4.269155 5.337217 12.509194 4.779834 32 H 2.094159 2.144465 6.873705 10.875380 1.077325 33 H 3.224622 2.146377 6.090458 12.474099 3.139906 34 H 3.481418 5.398655 1.973877 8.148984 4.725538 35 H 5.067356 5.871763 3.315075 10.915543 6.010546 36 H 7.338362 8.952443 3.340273 7.704739 8.571426 37 H 7.595640 9.492505 4.074242 5.620213 8.829093 38 H 8.816037 10.882630 5.825168 3.481568 9.991992 39 H 7.093607 9.352147 4.862516 3.484593 8.223915 40 H 5.512434 7.697212 2.492321 5.633413 6.773880 41 H 3.963582 4.904631 4.925257 10.761286 4.542998 42 H 6.484247 5.760032 8.249718 14.926884 6.360777 43 H 6.056481 5.208386 7.413722 14.635980 6.081401 44 H 3.281916 3.901854 3.765065 10.638765 4.106363 45 H 2.611314 4.194430 2.693070 8.934692 3.809276 46 H 5.622733 7.068583 2.925854 9.532266 6.708463 47 H 6.654611 7.842658 3.442604 10.482914 7.720384 48 H 5.887532 6.796175 4.133681 11.228773 6.766904 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435267 1.547756 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864846 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891822 2.504388 1.499503 2.477731 17 C 7.056066 4.643777 4.773409 3.903997 4.683931 18 C 6.702845 4.263106 4.240458 3.656940 4.326862 19 C 10.731070 8.839265 8.886169 8.882832 9.191988 20 C 7.543361 5.242804 5.252541 4.913268 5.438702 21 C 8.524916 6.305170 6.508592 6.130840 6.726982 22 C 9.479856 7.377953 7.568587 7.321307 7.830594 23 C 9.563644 7.550720 7.589119 7.509252 7.869135 24 C 8.702402 6.692900 6.547892 6.559349 6.807072 25 C 7.656832 5.492739 5.293694 5.201158 5.506857 26 C 3.283869 2.527461 1.516873 2.516005 3.004835 27 C 4.009382 3.634205 2.525312 3.555684 3.569903 28 C 4.590970 4.769946 3.793247 4.696683 4.574080 29 C 4.608517 5.105631 4.333818 5.071959 5.082035 30 C 3.983015 4.384617 3.832075 4.405814 4.702780 31 C 3.268684 3.082938 2.547131 3.132969 3.707941 32 H 3.122121 4.452054 5.122277 6.637689 7.567127 33 H 1.077275 2.825299 3.694100 4.707786 5.892551 34 H 4.689464 2.631032 1.919766 2.487345 3.018405 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922132 5.584530 5.823340 4.937119 5.689481 37 H 8.696136 6.479537 6.811964 6.305572 7.012094 38 H 10.303444 8.248532 8.534358 8.253705 8.807576 39 H 9.009568 7.140746 6.878892 7.027157 7.141914 40 H 7.118658 4.990351 4.561717 4.567503 4.733146 41 H 4.512802 3.891165 2.721139 3.781801 3.657693 42 H 5.431887 6.152615 5.413148 6.115407 6.038544 43 H 4.442784 5.043026 4.676266 5.094056 5.453807 44 H 2.643450 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157135 2.844460 4.210688 46 H 6.176934 4.172756 2.770281 2.157229 1.088271 47 H 6.753319 4.687074 3.498907 2.164192 1.088442 48 H 5.815910 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685022 0.000000 20 C 3.586375 2.530920 1.466135 4.218964 0.000000 21 C 4.713882 3.016262 2.496439 3.708750 1.398663 22 C 5.964402 4.393257 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427313 2.791651 24 C 5.520823 4.937514 3.753231 2.447126 2.417365 25 C 4.140160 3.760334 2.478833 3.709945 1.398043 26 C 3.835227 6.192210 5.724860 10.265296 6.738288 27 C 4.829365 7.190217 6.534554 10.544241 7.369009 28 C 6.072515 8.468577 7.878828 11.887808 8.745122 29 C 6.522277 8.910687 8.509512 12.907538 9.521507 30 C 5.827669 8.132345 7.910469 12.688683 9.048793 31 C 4.498515 6.779377 6.559882 11.431717 7.715890 32 H 7.053448 8.487962 7.718839 10.087078 8.021659 33 H 5.477090 7.190429 7.022102 11.446080 8.014693 34 H 2.480555 4.225131 3.214567 7.094113 3.811803 35 H 2.117326 4.258730 4.326276 9.775142 5.691029 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824648 2.720399 2.721641 4.571083 2.155369 38 H 6.851591 5.052073 4.635123 2.666545 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755262 4.030533 2.676095 4.581442 2.143879 41 H 4.850332 7.106897 6.274655 9.812490 6.928071 42 H 7.579575 9.970454 9.581593 13.930239 10.590087 43 H 6.472314 8.680229 8.600136 13.560174 9.809265 44 H 3.046095 4.663376 4.600704 9.539876 5.745587 45 H 2.628591 3.926694 3.452488 7.857356 4.313089 46 H 2.745297 4.784954 4.142619 8.473644 5.016083 47 H 2.699470 4.527501 4.395838 9.379298 5.559940 48 H 3.427649 5.714209 5.375821 10.151222 6.475872 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382391 0.000000 26 C 8.015847 9.055609 9.005370 7.893673 6.682477 27 C 8.709668 9.623465 9.377900 8.150413 7.057273 28 C 10.086587 11.005085 10.741877 9.496089 8.423459 29 C 10.820828 11.836217 11.701167 10.515101 9.365088 30 C 10.277861 11.387058 11.412430 10.324416 9.092490 31 C 8.921405 10.049847 10.130352 9.091844 7.832066 32 H 8.938174 9.501715 9.225480 8.337849 7.698386 33 H 8.978829 10.029871 10.219442 9.387357 8.259565 34 H 5.154816 6.032453 5.850378 4.711590 3.528581 35 H 6.801294 8.063394 8.378330 7.512410 6.140477 36 H 2.911334 4.235936 5.266800 5.286882 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862352 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384475 2.137041 1.079686 41 H 8.291237 9.093203 8.715210 7.431284 6.435705 42 H 11.895541 12.902313 12.741580 11.536103 10.405663 43 H 10.987081 12.146548 12.256946 11.219045 9.957249 44 H 6.704983 7.876240 8.210003 7.452265 6.204387 45 H 5.303693 6.351520 6.569682 5.802638 4.636686 46 H 6.366137 7.340995 7.213222 6.059945 4.840259 47 H 6.751266 7.895292 8.042159 7.079279 5.778832 48 H 7.782375 8.869606 8.853242 7.735951 6.466355 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153476 5.153215 5.736205 6.288561 6.283240 33 H 3.376275 4.281248 4.708340 4.423174 3.540957 34 H 3.182159 3.591083 4.972840 5.854705 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235186 8.258845 9.530394 9.937293 9.110485 37 H 8.322801 9.153704 10.512788 11.132017 10.466632 38 H 10.034798 10.649503 12.031964 12.830888 12.333513 39 H 8.112780 8.187425 9.485096 10.598475 10.547758 40 H 5.856695 6.111250 7.459358 8.456296 8.279977 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862817 3.371417 2.159306 1.079855 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444130 4.433399 5.669312 6.125039 5.452244 46 H 3.359964 3.613395 4.718594 5.486203 5.324567 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739134 0.000000 33 H 2.919851 4.151888 0.000000 34 H 4.416840 5.368462 5.232433 0.000000 35 H 2.801575 7.009682 4.402315 3.495443 0.000000 36 H 7.760884 9.334006 8.027181 5.261115 5.198819 37 H 9.092255 9.379641 9.047724 5.700528 6.826214 38 H 10.981862 10.317021 10.832697 7.061393 8.935764 39 H 9.387627 8.350373 9.762042 4.972611 8.039952 40 H 7.076297 7.173663 7.733618 2.705551 5.586093 41 H 3.358089 5.071103 4.978677 3.152776 4.414233 42 H 3.376666 6.974565 5.196679 6.903844 5.945103 43 H 2.129151 6.963844 3.774077 6.532879 4.527394 44 H 2.968445 5.152022 2.547904 3.531923 2.452931 45 H 4.131424 4.675702 3.710332 2.390052 3.254266 46 H 4.352829 7.437192 6.381869 2.560869 3.053911 47 H 4.501100 8.582589 6.690352 3.847695 2.510264 48 H 3.199829 7.603729 5.766127 3.659115 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267772 0.000000 38 H 4.688517 2.450506 0.000000 39 H 6.301477 4.942898 4.290057 0.000000 40 H 4.765344 4.284916 4.942019 2.467084 0.000000 41 H 8.180148 8.846383 10.143001 7.364174 5.437871 42 H 10.992452 12.210137 13.901729 11.580865 9.477854 43 H 9.605452 11.091004 13.059184 11.496303 9.191032 44 H 5.524110 6.711378 8.681654 7.992982 5.787207 45 H 4.824106 5.490502 7.199787 6.328353 4.282734 46 H 5.802469 6.807026 8.362297 6.283946 3.965655 47 H 5.430507 6.941624 8.820991 7.491777 5.123389 48 H 6.718689 8.074663 9.859162 7.989192 5.622575 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652461 6.241537 4.711632 0.000000 45 H 4.477018 7.181933 6.118734 1.767684 0.000000 46 H 3.374902 6.438154 6.187994 4.650568 4.327999 47 H 4.723720 6.817601 6.074916 4.769183 4.904315 48 H 3.318260 5.105220 4.706137 4.427607 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3192030145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793603126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000022 -0.000024 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2754 392. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000009 0.000004122 0.000001400 2 9 0.000002114 0.000003279 0.000001564 3 9 -0.000001729 -0.000000977 -0.000000419 4 8 -0.000000456 -0.000000833 -0.000000355 5 7 0.000003134 -0.000001099 0.000001120 6 7 0.000003434 -0.000002579 -0.000000592 7 7 0.000005134 -0.000002049 0.000000705 8 7 -0.000000905 0.000000759 -0.000000047 9 7 -0.000003142 -0.000005880 -0.000002613 10 6 0.000004262 -0.000003101 0.000000035 11 6 0.000004772 -0.000000787 -0.000000119 12 6 0.000002370 0.000000802 0.000000708 13 6 0.000000115 0.000000397 0.000000591 14 6 -0.000000545 0.000002465 0.000000544 15 6 -0.000002774 0.000002497 0.000000195 16 6 -0.000000948 0.000002002 0.000000770 17 6 -0.000000577 0.000002453 0.000000741 18 6 -0.000000920 0.000001119 -0.000000065 19 6 -0.000002627 -0.000004782 -0.000001808 20 6 -0.000001488 -0.000000526 -0.000000346 21 6 -0.000001076 -0.000000415 -0.000000260 22 6 -0.000001810 -0.000001707 -0.000000825 23 6 -0.000002037 -0.000003423 -0.000001561 24 6 -0.000002811 -0.000003229 -0.000001956 25 6 -0.000002069 -0.000002083 -0.000001191 26 6 0.000000713 0.000000639 0.000000338 27 6 -0.000000454 -0.000000340 -0.000000248 28 6 -0.000000198 -0.000000135 -0.000000452 29 6 0.000000531 0.000001189 0.000000574 30 6 0.000001232 0.000002535 0.000000954 31 6 0.000000949 0.000002416 0.000000792 32 1 0.000004647 -0.000004669 -0.000000490 33 1 0.000004855 0.000000962 0.000001218 34 1 -0.000000990 -0.000000769 -0.000000532 35 1 0.000000004 0.000003437 0.000001044 36 1 -0.000000222 0.000002912 0.000000914 37 1 -0.000000218 0.000000548 0.000000102 38 1 -0.000001104 -0.000001883 -0.000000697 39 1 -0.000003340 -0.000004439 -0.000002102 40 1 -0.000002631 -0.000001947 -0.000001123 41 1 -0.000001420 -0.000001167 -0.000000605 42 1 0.000000455 0.000001412 0.000000493 43 1 0.000002085 0.000003427 0.000001540 44 1 0.000002792 0.000001655 0.000001150 45 1 0.000002100 -0.000000130 0.000000412 46 1 -0.000003303 0.000001419 -0.000000227 47 1 -0.000003258 0.000003793 0.000000524 48 1 -0.000002638 0.000002709 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005880 RMS 0.000002049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000109 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= 2.59D-11 DEPred=-3.00D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.87438716D-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: 0.34073 0.65927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.261411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100677 6.703110 2 9 0 -1.707134 11.025986 3.033205 3 9 0 2.316898 9.183276 -0.078973 4 8 0 1.179266 8.317530 4.484310 5 7 0 1.080581 11.284212 4.983508 6 7 0 2.361975 11.070284 5.345112 7 7 0 2.167762 13.017909 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572289 4.011948 12.032597 10 6 0 2.969819 12.136998 4.863575 11 6 0 0.986151 12.441973 4.309063 12 6 0 0.046448 10.312762 5.238650 13 6 0 0.063908 9.133628 4.236209 14 6 0 -1.255966 8.316075 4.393502 15 6 0 -1.256772 7.085938 3.485354 16 6 0 -1.425139 7.892690 5.822009 17 6 0 -2.169917 7.374448 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818158 4.523552 11.316138 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204464 6.282037 10.080697 22 6 0 0.690289 5.670403 10.936740 23 6 0 1.888761 5.153201 10.434669 24 6 0 2.176276 5.255943 9.071140 25 6 0 1.271774 5.867291 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219464 9.178805 1.991247 28 6 0 1.313087 9.636222 0.689989 29 6 0 0.414737 10.538073 0.151305 30 6 0 -0.614915 11.000275 0.959070 31 6 0 -0.705584 10.541013 2.257565 32 1 0 4.028937 12.287426 4.991126 33 1 0 0.050763 12.814647 3.926068 34 1 0 1.005182 7.864184 5.326171 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727090 7.230718 8.979671 37 1 0 -1.118495 6.693089 10.485070 38 1 0 0.472174 5.595920 11.992045 39 1 0 3.102222 4.855726 8.684545 40 1 0 1.487718 5.941823 7.167879 41 1 0 1.940022 8.476305 2.378061 42 1 0 0.523889 10.870673 -0.869990 43 1 0 -1.342559 11.711146 0.596741 44 1 0 -0.908162 10.830485 5.204907 45 1 0 0.196300 9.918723 6.241035 46 1 0 -0.403642 6.452332 3.719972 47 1 0 -2.170093 6.510806 3.625972 48 1 0 -1.192594 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380469 3.411996 5.618819 3.010006 0.000000 6 N 6.194160 4.680227 5.743129 3.117280 1.348515 7 N 7.487594 4.514540 5.759479 4.810695 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520603 9 N 9.329093 12.572116 13.229088 9.013391 10.429961 10 C 7.358598 5.143782 5.794787 4.235358 2.076258 11 C 6.300213 3.299488 5.625376 4.132679 1.343207 12 C 3.965951 2.906498 5.891333 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238651 9.477072 4.996612 5.948160 18 C 2.538659 6.272747 8.765818 4.104602 5.463184 19 C 8.172584 11.461540 12.321236 7.984617 9.424856 20 C 3.975885 7.546073 9.495915 4.779378 6.238426 21 C 4.689342 8.627295 10.862475 6.113713 7.256337 22 C 6.060636 9.843566 11.676133 6.991440 8.191957 23 C 6.749772 10.109488 11.267719 6.776661 8.243641 24 C 6.283676 9.210371 9.958328 5.604137 7.365413 25 C 4.971443 7.900713 9.000712 4.471123 6.314640 26 C 5.202104 2.364523 3.614915 2.348164 2.873060 27 C 6.351923 3.614240 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828649 2.344278 3.602020 4.779490 4.376234 31 C 5.526343 1.356436 4.054412 3.668096 3.342678 32 H 8.275969 6.190896 6.186495 4.912999 3.114369 33 H 6.216891 2.662089 5.861960 4.670033 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127751 10.550514 6.053845 6.848247 37 H 4.411789 8.640069 11.384287 6.627793 7.495434 38 H 6.754908 10.700272 12.727200 8.017058 9.046901 39 H 7.106427 9.650889 9.805288 5.772679 7.688312 40 H 4.913502 7.290496 7.981944 3.597314 5.786048 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263177 2.557091 4.498704 5.743642 5.029672 44 H 3.697314 2.322255 6.405756 3.345379 2.051825 45 H 3.621546 3.890921 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412151 2.562962 5.210230 47 H 3.539990 4.577396 6.403265 3.901180 5.932553 48 H 4.648202 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798338 12.007605 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852386 0.000000 11 C 2.201777 1.317803 5.759591 11.722048 2.082169 12 C 2.438614 3.586648 3.289177 9.914107 3.466210 13 C 3.203344 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133749 10.287108 6.728801 16 C 4.966565 6.461947 1.301183 8.865993 6.184529 17 C 6.451681 8.094554 2.300774 7.744592 7.705984 18 C 5.729331 7.612619 1.376286 6.844229 7.034470 19 C 8.872483 11.090181 6.465631 1.159209 9.981139 20 C 6.207570 8.282578 2.455603 5.378171 7.503033 21 C 7.206919 9.241028 3.728766 4.819448 8.460201 22 C 7.951073 10.066777 4.867131 3.501042 9.159501 23 C 7.819168 10.030253 5.070981 2.586522 8.998844 24 C 6.908280 9.155471 4.228859 3.502371 8.104458 25 C 6.045049 8.245779 2.849542 4.821491 7.312943 26 C 3.636320 4.166633 4.412748 11.318211 4.269678 27 C 4.016396 4.537241 5.171995 11.535203 4.479388 28 C 4.982657 4.959588 6.514444 12.860452 5.139792 29 C 5.572308 5.073725 7.181166 13.918532 5.593791 30 C 5.301334 4.735011 6.659630 13.747450 5.421034 31 C 4.384404 4.269164 5.337221 12.509202 4.779858 32 H 2.094159 2.144465 6.873708 10.875403 1.077325 33 H 3.224622 2.146377 6.090475 12.474151 3.139906 34 H 3.481425 5.398650 1.973875 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338315 8.952416 3.340273 7.704739 8.571383 37 H 7.595570 9.492458 4.074239 5.620215 8.829024 38 H 8.815993 10.882608 5.825165 3.481569 9.991948 39 H 7.093695 9.352233 4.862516 3.484591 8.224006 40 H 5.512524 7.697292 2.492322 5.633412 6.773967 41 H 3.963605 4.904616 4.925250 10.761267 4.543009 42 H 6.484281 5.760039 8.249715 14.926875 6.360811 43 H 6.056509 5.208403 7.413726 14.635989 6.081432 44 H 3.281914 3.901858 3.765087 10.638808 4.106363 45 H 2.611306 4.194431 2.693090 8.934734 3.809271 46 H 5.622739 7.068574 2.925832 9.532220 6.708464 47 H 6.654616 7.842655 3.442584 10.482871 7.720388 48 H 5.887546 6.796172 4.133666 11.228736 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056053 4.643760 4.773400 3.903998 4.683939 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731111 8.839298 8.886175 8.882827 9.191956 20 C 7.543379 5.242820 5.252543 4.913265 5.438684 21 C 8.524913 6.305166 6.508582 6.130837 6.726972 22 C 9.479863 7.377958 7.568581 7.321302 7.830577 23 C 9.563679 7.550748 7.589124 7.509247 7.869106 24 C 8.702460 6.692949 6.547908 6.559344 6.807033 25 C 7.656885 5.492787 5.293711 5.201153 5.506821 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009361 3.634206 2.525313 3.555683 3.569901 28 C 4.590950 4.769948 3.793247 4.696683 4.574078 29 C 4.608504 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892536 34 H 4.689459 2.631038 1.919767 2.487342 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922116 5.584510 5.823330 4.937120 5.689492 37 H 8.696107 6.479510 6.811944 6.305568 7.012095 38 H 10.303438 8.248526 8.534346 8.253700 8.807565 39 H 9.009647 7.140811 6.878917 7.027152 7.141867 40 H 7.118732 4.990420 4.561748 4.567498 4.733097 41 H 4.512777 3.891165 2.721138 3.781800 3.657692 42 H 5.431874 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182342 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176921 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427313 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072513 8.468572 7.878822 11.887796 8.745115 29 C 6.522276 8.910683 8.509509 12.907532 9.521504 30 C 5.827669 8.132343 7.910470 12.688687 9.048795 31 C 4.498515 6.779374 6.559883 11.431725 7.715894 32 H 7.053439 8.487920 7.718820 10.087096 8.021651 33 H 5.477092 7.190430 7.022117 11.446128 8.014720 34 H 2.480550 4.225119 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775143 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667641 3.397032 40 H 3.755260 4.030529 2.676093 4.581442 2.143879 41 H 4.850329 7.106889 6.274645 9.812472 6.928059 42 H 7.579574 9.970452 9.581589 13.930231 10.590082 43 H 6.472315 8.680227 8.600138 13.560182 9.809270 44 H 3.046099 4.663368 4.600717 9.539917 5.745612 45 H 2.628584 3.926668 3.452490 7.857396 4.313109 46 H 2.745295 4.784959 4.142606 8.473601 5.016057 47 H 2.699470 4.527516 4.395830 9.379258 5.559919 48 H 3.427649 5.714217 5.375814 10.151188 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005371 7.893683 6.682488 27 C 8.709652 9.623449 9.377890 8.150412 7.057274 28 C 10.086571 11.005068 10.741866 9.496086 8.423458 29 C 10.820817 11.836206 11.701161 10.515102 9.365091 30 C 10.277856 11.387054 11.412434 10.324426 9.092500 31 C 8.921401 10.049846 10.130359 9.091858 7.832081 32 H 8.938127 9.501679 9.225491 8.337903 7.698433 33 H 8.978841 10.029892 10.219485 9.387415 8.259618 34 H 5.154799 6.032439 5.850375 4.711600 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291214 9.093180 8.715193 7.431276 6.435701 42 H 11.895529 12.902301 12.741573 11.536102 10.405664 43 H 10.987079 12.146549 12.256953 11.219059 9.957261 44 H 6.704990 7.876256 8.210039 7.452317 6.204437 45 H 5.303687 6.351527 6.569718 5.802699 4.636746 46 H 6.366120 7.340970 7.213183 6.059894 4.840211 47 H 6.751260 7.895277 8.042123 7.079228 5.778784 48 H 7.782365 8.869589 8.853213 7.735912 6.466320 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153499 5.153245 5.736245 6.288604 6.283279 33 H 3.376244 4.281208 4.708297 4.423133 3.540926 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110482 37 H 8.322782 9.153681 10.512766 11.131999 10.466620 38 H 10.034785 10.649482 12.031943 12.830873 12.333505 39 H 8.112798 8.187431 9.485098 10.598483 10.547775 40 H 5.856717 6.111262 7.459366 8.456306 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664250 3.040055 3.796815 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739164 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495441 0.000000 36 H 7.760880 9.333953 8.027181 5.261102 5.198823 37 H 9.092242 9.379557 9.047714 5.700501 6.826216 38 H 10.981856 10.316961 10.832709 7.061374 8.935766 39 H 9.387649 8.350468 9.762117 4.972632 8.039953 40 H 7.076320 7.173752 7.733685 2.705587 5.586093 41 H 3.358089 5.071126 4.978637 3.152772 4.414233 42 H 3.376666 6.974613 5.196639 6.903842 5.945102 43 H 2.129151 6.963884 3.774054 6.532879 4.527394 44 H 2.968444 5.152021 2.547914 3.531930 2.452933 45 H 4.131425 4.675696 3.710341 2.390061 3.254262 46 H 4.352828 7.437197 6.381850 2.560856 3.053911 47 H 4.501098 8.582596 6.690341 3.847686 2.510264 48 H 3.199828 7.603745 5.766106 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846355 10.142973 7.364174 5.437880 42 H 10.992450 12.210120 13.901714 11.580869 9.477862 43 H 9.605451 11.090994 13.059181 11.496323 9.191050 44 H 5.524098 6.711364 8.681661 7.993047 5.787272 45 H 4.824076 5.490467 7.199781 6.328433 4.282818 46 H 5.802476 6.807021 8.362277 6.283885 3.965592 47 H 5.430526 6.941637 8.820985 7.491713 5.123322 48 H 6.718701 8.074662 9.859150 7.989144 5.622529 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191229674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792802611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3408 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3453 3304. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000079 0.000003848 0.000001242 2 9 0.000002291 0.000003222 0.000001455 3 9 -0.000001370 -0.000001130 -0.000000681 4 8 -0.000000611 -0.000000837 -0.000000410 5 7 0.000003229 -0.000000690 0.000000395 6 7 0.000003201 -0.000002721 -0.000000197 7 7 0.000005132 -0.000002117 0.000000529 8 7 -0.000001020 0.000000741 0.000000156 9 7 -0.000003190 -0.000005808 -0.000002580 10 6 0.000004444 -0.000003044 -0.000000236 11 6 0.000004691 -0.000000617 0.000000745 12 6 0.000002311 0.000000512 0.000000589 13 6 0.000000218 0.000000604 0.000000218 14 6 -0.000000670 0.000002382 0.000000551 15 6 -0.000002683 0.000002574 0.000000276 16 6 -0.000000741 0.000002170 0.000000549 17 6 -0.000000354 0.000002499 0.000000704 18 6 -0.000000911 0.000000922 0.000000120 19 6 -0.000002253 -0.000005063 -0.000001598 20 6 -0.000001481 -0.000000498 -0.000000390 21 6 -0.000001040 -0.000000454 -0.000000594 22 6 -0.000001819 -0.000001726 -0.000000798 23 6 -0.000002385 -0.000003230 -0.000001622 24 6 -0.000002648 -0.000003251 -0.000001992 25 6 -0.000002460 -0.000001824 -0.000001114 26 6 0.000000257 0.000000967 0.000000300 27 6 -0.000000613 -0.000000268 -0.000000074 28 6 -0.000000480 -0.000000018 -0.000000176 29 6 0.000000297 0.000001368 0.000000521 30 6 0.000001307 0.000002372 0.000001191 31 6 0.000001279 0.000002207 0.000000849 32 1 0.000004656 -0.000004653 -0.000000521 33 1 0.000004932 0.000000779 0.000001278 34 1 -0.000000929 -0.000000839 -0.000000419 35 1 0.000000034 0.000003446 0.000001104 36 1 -0.000000210 0.000002998 0.000000886 37 1 -0.000000250 0.000000503 0.000000117 38 1 -0.000001075 -0.000001935 -0.000000719 39 1 -0.000003289 -0.000004425 -0.000002078 40 1 -0.000002589 -0.000001927 -0.000001119 41 1 -0.000001300 -0.000001283 -0.000000661 42 1 0.000000452 0.000001408 0.000000509 43 1 0.000002150 0.000003403 0.000001525 44 1 0.000002834 0.000001658 0.000001118 45 1 0.000002105 -0.000000065 0.000000469 46 1 -0.000003347 0.000001387 -0.000000233 47 1 -0.000003335 0.000003706 0.000000504 48 1 -0.000002689 0.000002749 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005808 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000074 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= -2.68D-11 DEPred=-6.26D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-6.14407102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66003 0.33997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 -0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 -0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 0.00000 -0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 -0.00000 0.00000 0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 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2.07445 0.00000 -0.00000 0.00000 -0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 0.00000 2.13968 A75 2.06307 0.00000 -0.00000 0.00000 -0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 -0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A79 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 A80 2.08337 0.00000 -0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 -0.00000 0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 -0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 -0.00000 0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 -0.00001 0.00000 -0.00000 1.22897 D6 -0.86699 -0.00000 -0.00001 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0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.323564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100665 6.703105 2 9 0 -1.707128 11.025993 3.033212 3 9 0 2.316890 9.183274 -0.078980 4 8 0 1.179264 8.317522 4.484305 5 7 0 1.080589 11.284206 4.983506 6 7 0 2.361986 11.070272 5.345097 7 7 0 2.167767 13.017905 4.215786 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572292 4.011966 12.032607 10 6 0 2.969828 12.136988 4.863562 11 6 0 0.986156 12.441972 4.309070 12 6 0 0.046456 10.312757 5.238651 13 6 0 0.063909 9.133625 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256780 7.085941 3.485352 16 6 0 -1.425140 7.892689 5.822009 17 6 0 -2.169922 7.374435 8.070348 18 6 0 -0.876125 7.028278 7.795045 19 6 0 2.818160 4.523565 11.316146 20 6 0 0.069863 6.386680 8.713199 21 6 0 -0.204475 6.282022 10.080694 22 6 0 0.690279 5.670392 10.936740 23 6 0 1.888762 5.153210 10.434674 24 6 0 2.176286 5.255967 9.071148 25 6 0 1.271783 5.867310 8.223127 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219460 9.178802 1.991244 28 6 0 1.313082 9.636222 0.689986 29 6 0 0.414734 10.538078 0.151306 30 6 0 -0.614914 11.000282 0.959075 31 6 0 -0.705582 10.541017 2.257569 32 1 0 4.028947 12.287412 4.991104 33 1 0 0.050766 12.814651 3.926087 34 1 0 1.005182 7.864178 5.326167 35 1 0 -2.084649 8.969953 4.122709 36 1 0 -2.727097 7.230701 8.979665 37 1 0 -1.118515 6.693059 10.485064 38 1 0 0.472156 5.595898 11.992043 39 1 0 3.102240 4.855765 8.684557 40 1 0 1.487735 5.941854 7.167887 41 1 0 1.940016 8.476299 2.378053 42 1 0 0.523885 10.870681 -0.869988 43 1 0 -1.342555 11.711157 0.596749 44 1 0 -0.908154 10.830481 5.204914 45 1 0 0.196311 9.918715 6.241035 46 1 0 -0.403651 6.452332 3.719967 47 1 0 -2.170103 6.510812 3.625970 48 1 0 -1.192603 7.383754 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650091 4.215774 4.781975 0.000000 5 N 5.380481 3.411992 5.618818 3.010008 0.000000 6 N 6.194176 4.680220 5.743118 3.117278 1.348515 7 N 7.487605 4.514533 5.759482 4.810700 2.185649 8 N 2.551247 5.224994 7.395855 2.800231 4.520600 9 N 9.329094 12.572110 13.229096 9.013393 10.429951 10 C 7.358613 5.143774 5.794779 4.235360 2.076258 11 C 6.300222 3.299484 5.625384 4.132685 1.343207 12 C 3.965963 2.906497 5.891333 2.415213 1.441611 13 C 3.993330 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753525 3.991397 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105636 2.958522 4.299320 17 C 1.712331 6.238652 9.477073 4.996615 5.948169 18 C 2.538659 6.272746 8.765821 4.104604 5.463186 19 C 8.172585 11.461535 12.321243 7.984618 9.424847 20 C 3.975885 7.546070 9.495919 4.779380 6.238424 21 C 4.689341 8.627295 10.862482 6.113720 7.256346 22 C 6.060635 9.843565 11.676141 6.991446 8.191962 23 C 6.749772 10.109483 11.267725 6.776662 8.243633 24 C 6.283677 9.210362 9.958331 5.604132 7.365394 25 C 4.971443 7.900705 9.000713 4.471117 6.314622 26 C 5.202107 2.364523 3.614915 2.348165 2.873059 27 C 6.351925 3.614240 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376230 31 C 5.526346 1.356436 4.054412 3.668096 3.342674 32 H 8.275985 6.190887 6.186482 4.912999 3.114369 33 H 6.216897 2.662088 5.861976 4.670041 2.126249 34 H 4.149052 4.755138 5.716310 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127753 10.550515 6.053850 6.848259 37 H 4.411787 8.640074 11.384296 6.627804 7.495454 38 H 6.754907 10.700273 12.727210 8.017067 9.046912 39 H 7.106428 9.650877 9.805289 5.772670 7.688283 40 H 4.913504 7.290484 7.981941 3.597300 5.786019 41 H 6.502935 4.497981 2.584349 2.245050 3.925728 42 H 8.761193 4.498501 2.586097 5.967964 5.894431 43 H 7.263180 2.557091 4.498704 5.743642 5.029667 44 H 3.697324 2.322256 6.405757 3.345379 2.051825 45 H 3.621562 3.890922 6.706736 2.572181 2.056184 46 H 4.225605 4.805107 5.412151 2.562961 5.210231 47 H 3.539978 4.577397 6.403265 3.901179 5.932553 48 H 4.648196 3.725874 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683933 0.000000 9 N 9.798332 12.007594 7.607376 0.000000 10 C 1.318799 1.356071 6.144571 10.852380 0.000000 11 C 2.201777 1.317803 5.759587 11.722036 2.082169 12 C 2.438614 3.586648 3.289171 9.914097 3.466210 13 C 3.203341 4.417495 2.956319 9.966142 4.225887 14 C 4.645504 5.818997 2.463981 10.009664 5.716438 15 C 5.694647 6.888341 3.133754 10.287120 6.728799 16 C 4.966568 6.461948 1.301183 8.865995 6.184532 17 C 6.451696 8.094563 2.300774 7.744593 7.705998 18 C 5.729339 7.612621 1.376286 6.844230 7.034477 19 C 8.872479 11.090172 6.465632 1.159209 9.981134 20 C 6.207574 8.282577 2.455603 5.378172 7.503036 21 C 7.206937 9.241039 3.728767 4.819448 8.460218 22 C 7.951086 10.066784 4.867132 3.501042 9.159514 23 C 7.819166 10.030246 5.070982 2.586523 8.998841 24 C 6.908262 9.155452 4.228859 3.502372 8.104439 25 C 6.045032 8.245761 2.849542 4.821492 7.312926 26 C 3.636312 4.166633 4.412747 11.318212 4.269672 27 C 4.016386 4.537244 5.171995 11.535207 4.479381 28 C 4.982646 4.959590 6.514445 12.860457 5.139783 29 C 5.572296 5.073722 7.181167 13.918535 5.593779 30 C 5.301323 4.735006 6.659630 13.747449 5.421023 31 C 4.384395 4.269159 5.337219 12.509200 4.779849 32 H 2.094159 2.144465 6.873708 10.875399 1.077325 33 H 3.224622 2.146377 6.090470 12.474136 3.139906 34 H 3.481424 5.398653 1.973875 8.148983 4.725541 35 H 5.067360 5.871765 3.315076 10.915544 6.010550 36 H 7.338334 8.952428 3.340273 7.704740 8.571400 37 H 7.595600 9.492480 4.074240 5.620215 8.829055 38 H 8.816014 10.882622 5.825166 3.481570 9.991970 39 H 7.093663 9.352202 4.862516 3.484592 8.223973 40 H 5.512490 7.697262 2.492321 5.633413 6.773935 41 H 3.963597 4.904622 4.925252 10.761273 4.543006 42 H 6.484268 5.760036 8.249716 14.926878 6.360798 43 H 6.056498 5.208395 7.413725 14.635987 6.081420 44 H 3.281915 3.901857 3.765080 10.638794 4.106363 45 H 2.611309 4.194431 2.693084 8.934721 3.809273 46 H 5.622736 7.068577 2.925838 9.532235 6.708463 47 H 6.654614 7.842656 3.442590 10.482885 7.720386 48 H 5.887541 6.796172 4.133671 11.228748 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547756 0.000000 14 C 4.696516 2.529292 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643767 4.773404 3.903998 4.683935 18 C 6.702850 4.263110 4.240457 3.656939 4.326856 19 C 10.731100 8.839288 8.886173 8.882829 9.191966 20 C 7.543375 5.242815 5.252542 4.913266 5.438689 21 C 8.524918 6.305170 6.508586 6.130838 6.726974 22 C 9.479865 7.377958 7.568584 7.321304 7.830582 23 C 9.563669 7.550740 7.589123 7.509248 7.869115 24 C 8.702440 6.692931 6.547902 6.559345 6.807046 25 C 7.656866 5.492769 5.293704 5.201154 5.506833 26 C 3.283858 2.527462 1.516873 2.516005 3.004835 27 C 4.009367 3.634206 2.525313 3.555683 3.569901 28 C 4.590956 4.769947 3.793247 4.696682 4.574078 29 C 4.608507 5.105632 4.333819 5.071958 5.082034 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567132 33 H 1.077275 2.825300 3.694089 4.707781 5.892541 34 H 4.689461 2.631036 1.919766 2.487342 3.018397 35 H 4.638911 2.755007 2.157770 1.089769 2.154319 36 H 7.922124 5.584518 5.823334 4.937120 5.689487 37 H 8.696123 6.479523 6.811953 6.305570 7.012093 38 H 10.303446 8.248531 8.534352 8.253702 8.807567 39 H 9.009619 7.140787 6.878907 7.027153 7.141882 40 H 7.118704 4.990394 4.561735 4.567499 4.733114 41 H 4.512786 3.891165 2.721138 3.781800 3.657691 42 H 5.431877 6.152617 5.413148 6.115407 6.038543 43 H 4.442782 5.043028 4.676267 5.094055 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844458 4.210685 46 H 6.176924 4.172754 2.770280 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815902 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466134 4.218965 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709946 1.398044 26 C 3.835226 6.192207 5.724858 10.265297 6.738288 27 C 4.829364 7.190213 6.534550 10.544234 7.369003 28 C 6.072514 8.468574 7.878824 11.887800 8.745117 29 C 6.522276 8.910685 8.509510 12.907535 9.521505 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779376 6.559883 11.431723 7.715893 32 H 7.053443 8.487936 7.718828 10.087094 8.021657 33 H 5.477091 7.190431 7.022113 11.446115 8.014713 34 H 2.480551 4.225123 3.214561 7.094112 3.811799 35 H 2.117327 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720401 2.721641 4.571085 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397033 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850330 7.106892 6.274648 9.812478 6.928063 42 H 7.579575 9.970453 9.581591 13.930234 10.590084 43 H 6.472315 8.680229 8.600138 13.560180 9.809268 44 H 3.046097 4.663371 4.600713 9.539904 5.745604 45 H 2.628587 3.926679 3.452491 7.857384 4.313103 46 H 2.745295 4.784956 4.142609 8.473615 5.016064 47 H 2.699470 4.527509 4.395831 9.379271 5.559924 48 H 3.427649 5.714214 5.375816 10.151199 6.475860 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055605 9.005371 7.893679 6.682483 27 C 8.709658 9.623455 9.377893 8.150411 7.057272 28 C 10.086577 11.005074 10.741869 9.496086 8.423457 29 C 10.820822 11.836210 11.701163 10.515101 9.365089 30 C 10.277859 11.387057 11.412433 10.324422 9.092496 31 C 8.921404 10.049847 10.130357 9.091853 7.832075 32 H 8.938149 9.501697 9.225491 8.337885 7.698418 33 H 8.978841 10.029889 10.219472 9.387395 8.259599 34 H 5.154805 6.032445 5.850377 4.711596 3.528588 35 H 6.801295 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291222 9.093188 8.715198 7.431277 6.435701 42 H 11.895534 12.902306 12.741575 11.536101 10.405662 43 H 10.987081 12.146550 12.256951 11.219054 9.957256 44 H 6.704990 7.876252 8.210027 7.452298 6.204418 45 H 5.303692 6.351527 6.569706 5.802677 4.636724 46 H 6.366124 7.340976 7.213195 6.059910 4.840226 47 H 6.751259 7.895280 8.042134 7.079244 5.778799 48 H 7.782367 8.869593 8.853222 7.735924 6.466331 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153491 5.153235 5.736231 6.288588 6.283264 33 H 3.376255 4.281222 4.708312 4.423147 3.540935 34 H 3.182158 3.591082 4.972838 5.854703 5.615278 35 H 2.708243 3.937500 4.875662 4.947522 4.036204 36 H 7.235182 8.258840 9.530391 9.937291 9.110484 37 H 8.322790 9.153690 10.512775 11.132007 10.466626 38 H 10.034792 10.649491 12.031952 12.830880 12.333510 39 H 8.112790 8.187427 9.485095 10.598478 10.547768 40 H 5.856707 6.111256 7.459361 8.456300 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040055 3.796815 4.215799 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739153 0.000000 33 H 2.919833 4.151888 0.000000 34 H 4.416840 5.368465 5.232429 0.000000 35 H 2.801574 7.009687 4.402313 3.495441 0.000000 36 H 7.760882 9.333974 8.027183 5.261107 5.198822 37 H 9.092248 9.379593 9.047723 5.700511 6.826216 38 H 10.981860 10.316989 10.832710 7.061381 8.935766 39 H 9.387640 8.350434 9.762090 4.972624 8.039952 40 H 7.076310 7.173720 7.733659 2.705572 5.586092 41 H 3.358089 5.071119 4.978651 3.152773 4.414232 42 H 3.376666 6.974595 5.196652 6.903842 5.945102 43 H 2.129151 6.963868 3.774060 6.532879 4.527394 44 H 2.968445 5.152022 2.547911 3.531927 2.452932 45 H 4.131425 4.675698 3.710338 2.390058 3.254264 46 H 4.352828 7.437195 6.381855 2.560859 3.053911 47 H 4.501099 8.582593 6.690344 3.847688 2.510264 48 H 3.199829 7.603739 5.766112 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267779 0.000000 38 H 4.688520 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180142 8.846365 10.142983 7.364171 5.437874 42 H 10.992451 12.210127 13.901720 11.580866 9.477857 43 H 9.605452 11.091000 13.059184 11.496315 9.191042 44 H 5.524103 6.711372 8.681661 7.993023 5.787247 45 H 4.824088 5.490484 7.199787 6.328403 4.282786 46 H 5.802472 6.807020 8.362282 6.283905 3.965613 47 H 5.430518 6.941629 8.820985 7.491734 5.123345 48 H 6.718696 8.074661 9.859153 7.989160 5.622544 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652460 6.241537 4.711632 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438153 6.187994 4.650568 4.327996 47 H 4.723717 6.817599 6.074916 4.769184 4.904312 48 H 3.318258 5.105218 4.706137 4.427608 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190887076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792460020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000002 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 542 175. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2531 469. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000001 0.000003862 0.000001229 2 9 0.000002146 0.000003279 0.000001536 3 9 -0.000001554 -0.000001038 -0.000000538 4 8 -0.000000656 -0.000000843 -0.000000369 5 7 0.000003377 -0.000001041 0.000000628 6 7 0.000003271 -0.000002467 -0.000000241 7 7 0.000005336 -0.000001939 0.000000390 8 7 -0.000001121 0.000000797 -0.000000072 9 7 -0.000003086 -0.000005900 -0.000002496 10 6 0.000004317 -0.000003351 -0.000000045 11 6 0.000004546 -0.000000506 0.000000604 12 6 0.000002231 0.000000478 0.000000608 13 6 0.000000268 0.000000609 0.000000380 14 6 -0.000000694 0.000002330 0.000000596 15 6 -0.000002674 0.000002534 0.000000265 16 6 -0.000000677 0.000002160 0.000000582 17 6 -0.000000480 0.000002569 0.000000764 18 6 -0.000000976 0.000000972 0.000000025 19 6 -0.000002905 -0.000004609 -0.000002190 20 6 -0.000001389 -0.000000540 -0.000000448 21 6 -0.000000964 -0.000000525 -0.000000246 22 6 -0.000001323 -0.000001938 -0.000000890 23 6 -0.000002268 -0.000003311 -0.000001530 24 6 -0.000002771 -0.000003314 -0.000001526 25 6 -0.000002162 -0.000002007 -0.000001065 26 6 0.000000493 0.000000744 0.000000388 27 6 -0.000000527 -0.000000228 -0.000000293 28 6 -0.000000448 -0.000000033 -0.000000185 29 6 0.000000519 0.000001199 0.000000518 30 6 0.000001348 0.000002445 0.000000896 31 6 0.000001185 0.000002226 0.000000973 32 1 0.000004641 -0.000004617 -0.000000521 33 1 0.000004844 0.000000812 0.000001204 34 1 -0.000000899 -0.000000800 -0.000000498 35 1 0.000000020 0.000003451 0.000001095 36 1 -0.000000223 0.000002988 0.000000935 37 1 -0.000000305 0.000000583 0.000000120 38 1 -0.000001081 -0.000001869 -0.000000850 39 1 -0.000003433 -0.000004398 -0.000002080 40 1 -0.000002637 -0.000001932 -0.000001151 41 1 -0.000001359 -0.000001227 -0.000000650 42 1 0.000000419 0.000001411 0.000000549 43 1 0.000002075 0.000003445 0.000001520 44 1 0.000002838 0.000001678 0.000001121 45 1 0.000002106 -0.000000021 0.000000384 46 1 -0.000003367 0.000001408 -0.000000241 47 1 -0.000003317 0.000003725 0.000000501 48 1 -0.000002685 0.000002748 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005900 RMS 0.000002042 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 0.000000047 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= -1.32D-11 DEPred=-1.32D-11 R= 9.96D-01 Trust test= 9.96D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.32834882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53787 0.46213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 0.00000 -0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.126760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100671 6.703108 2 9 0 -1.707131 11.025990 3.033209 3 9 0 2.316894 9.183274 -0.078976 4 8 0 1.179265 8.317526 4.484308 5 7 0 1.080585 11.284209 4.983507 6 7 0 2.361981 11.070277 5.345104 7 7 0 2.167765 13.017906 4.215785 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572291 4.011958 12.032602 10 6 0 2.969824 12.136992 4.863567 11 6 0 0.986154 12.441972 4.309066 12 6 0 0.046452 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256776 7.085940 3.485353 16 6 0 -1.425140 7.892690 5.822009 17 6 0 -2.169920 7.374441 8.070350 18 6 0 -0.876124 7.028280 7.795046 19 6 0 2.818160 4.523559 11.316142 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204470 6.282028 10.080695 22 6 0 0.690284 5.670396 10.936740 23 6 0 1.888762 5.153206 10.434672 24 6 0 2.176281 5.255957 9.071144 25 6 0 1.271779 5.867302 8.223124 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991245 28 6 0 1.313084 9.636222 0.689987 29 6 0 0.414736 10.538075 0.151306 30 6 0 -0.614914 11.000279 0.959072 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028943 12.287418 4.991114 33 1 0 0.050765 12.814649 3.926078 34 1 0 1.005182 7.864181 5.326169 35 1 0 -2.084650 8.969951 4.122708 36 1 0 -2.727094 7.230708 8.979668 37 1 0 -1.118507 6.693072 10.485067 38 1 0 0.472164 5.595907 11.992044 39 1 0 3.102232 4.855748 8.684552 40 1 0 1.487727 5.941841 7.167883 41 1 0 1.940018 8.476302 2.378057 42 1 0 0.523887 10.870677 -0.869989 43 1 0 -1.342557 11.711152 0.596745 44 1 0 -0.908158 10.830484 5.204911 45 1 0 0.196306 9.918719 6.241035 46 1 0 -0.403647 6.452332 3.719970 47 1 0 -2.170098 6.510810 3.625971 48 1 0 -1.192598 7.383752 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380476 3.411994 5.618818 3.010007 0.000000 6 N 6.194169 4.680224 5.743123 3.117279 1.348515 7 N 7.487601 4.514536 5.759481 4.810698 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520602 9 N 9.329094 12.572113 13.229092 9.013392 10.429955 10 C 7.358607 5.143778 5.794783 4.235359 2.076258 11 C 6.300219 3.299486 5.625380 4.132682 1.343207 12 C 3.965958 2.906498 5.891333 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753529 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996614 5.948166 18 C 2.538659 6.272746 8.765819 4.104603 5.463185 19 C 8.172585 11.461538 12.321239 7.984617 9.424851 20 C 3.975885 7.546072 9.495917 4.779378 6.238426 21 C 4.689341 8.627296 10.862478 6.113716 7.256343 22 C 6.060636 9.843566 11.676137 6.991443 8.191960 23 C 6.749772 10.109485 11.267721 6.776661 8.243636 24 C 6.283677 9.210366 9.958328 5.604134 7.365402 25 C 4.971443 7.900708 9.000712 4.471119 6.314630 26 C 5.202106 2.364523 3.614915 2.348165 2.873059 27 C 6.351924 3.614240 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828651 2.344278 3.602020 4.779490 4.376232 31 C 5.526345 1.356436 4.054412 3.668096 3.342676 32 H 8.275978 6.190891 6.186488 4.912999 3.114369 33 H 6.216895 2.662089 5.861969 4.670038 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550515 6.053848 6.848255 37 H 4.411788 8.640072 11.384292 6.627799 7.495446 38 H 6.754908 10.700273 12.727205 8.017063 9.046908 39 H 7.106427 9.650883 9.805287 5.772673 7.688296 40 H 4.913503 7.290489 7.981941 3.597306 5.786032 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263179 2.557091 4.498704 5.743642 5.029670 44 H 3.697320 2.322256 6.405757 3.345379 2.051825 45 H 3.621555 3.890922 6.706737 2.572182 2.056183 46 H 4.225608 4.805107 5.412151 2.562961 5.210230 47 H 3.539983 4.577396 6.403265 3.901179 5.932553 48 H 4.648199 3.725874 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683935 0.000000 9 N 9.798334 12.007599 7.607376 0.000000 10 C 1.318799 1.356071 6.144571 10.852383 0.000000 11 C 2.201777 1.317803 5.759589 11.722041 2.082169 12 C 2.438614 3.586648 3.289174 9.914102 3.466210 13 C 3.203342 4.417495 2.956320 9.966143 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888341 3.133751 10.287114 6.728800 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451690 8.094559 2.300774 7.744593 7.705992 18 C 5.729335 7.612621 1.376286 6.844230 7.034474 19 C 8.872481 11.090176 6.465632 1.159209 9.981136 20 C 6.207572 8.282578 2.455603 5.378172 7.503035 21 C 7.206929 9.241035 3.728766 4.819448 8.460211 22 C 7.951080 10.066782 4.867132 3.501042 9.159508 23 C 7.819167 10.030250 5.070982 2.586522 8.998843 24 C 6.908270 9.155460 4.228859 3.502372 8.104447 25 C 6.045039 8.245769 2.849542 4.821491 7.312934 26 C 3.636316 4.166633 4.412747 11.318211 4.269675 27 C 4.016390 4.537242 5.171995 11.535204 4.479384 28 C 4.982651 4.959589 6.514445 12.860454 5.139787 29 C 5.572302 5.073723 7.181166 13.918533 5.593784 30 C 5.301328 4.735008 6.659630 13.747450 5.421028 31 C 4.384399 4.269161 5.337220 12.509201 4.779853 32 H 2.094159 2.144465 6.873708 10.875400 1.077325 33 H 3.224622 2.146377 6.090473 12.474143 3.139906 34 H 3.481424 5.398651 1.973875 8.148982 4.725541 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338326 8.952423 3.340273 7.704740 8.571393 37 H 7.595587 9.492471 4.074240 5.620215 8.829042 38 H 8.816005 10.882616 5.825166 3.481569 9.991961 39 H 7.093677 9.352215 4.862516 3.484592 8.223987 40 H 5.512505 7.697275 2.492322 5.633413 6.773949 41 H 3.963601 4.904619 4.925251 10.761269 4.543008 42 H 6.484274 5.760037 8.249716 14.926876 6.360804 43 H 6.056503 5.208399 7.413726 14.635988 6.081426 44 H 3.281914 3.901857 3.765083 10.638801 4.106363 45 H 2.611308 4.194431 2.693086 8.934727 3.809272 46 H 5.622737 7.068575 2.925835 9.532228 6.708463 47 H 6.654615 7.842655 3.442587 10.482879 7.720387 48 H 5.887543 6.796172 4.133669 11.228742 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056057 4.643764 4.773402 3.903998 4.683937 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731105 8.839293 8.886174 8.882828 9.191961 20 C 7.543378 5.242818 5.252542 4.913266 5.438687 21 C 8.524917 6.305169 6.508584 6.130837 6.726973 22 C 9.479865 7.377959 7.568582 7.321303 7.830579 23 C 9.563674 7.550744 7.589123 7.509247 7.869110 24 C 8.702449 6.692939 6.547905 6.559344 6.807040 25 C 7.656875 5.492777 5.293707 5.201154 5.506827 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009364 3.634206 2.525313 3.555683 3.569901 28 C 4.590953 4.769948 3.793247 4.696683 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122283 6.637692 7.567134 33 H 1.077275 2.825300 3.694087 4.707780 5.892538 34 H 4.689460 2.631037 1.919766 2.487342 3.018396 35 H 4.638912 2.755007 2.157771 1.089769 2.154320 36 H 7.922121 5.584515 5.823332 4.937120 5.689489 37 H 8.696117 6.479518 6.811949 6.305569 7.012094 38 H 10.303443 8.248530 8.534349 8.253702 8.807566 39 H 9.009631 7.140798 6.878911 7.027153 7.141875 40 H 7.118717 4.990405 4.561741 4.567498 4.733106 41 H 4.512782 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442783 5.043029 4.676267 5.094055 5.453806 44 H 2.643454 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844457 4.210685 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709946 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887797 8.745116 29 C 6.522276 8.910684 8.509509 12.907533 9.521504 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053442 8.487929 7.718824 10.087095 8.021654 33 H 5.477092 7.190431 7.022116 11.446121 8.014717 34 H 2.480551 4.225121 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812475 6.928060 42 H 7.579574 9.970452 9.581590 13.930232 10.590083 43 H 6.472315 8.680229 8.600138 13.560181 9.809269 44 H 3.046098 4.663370 4.600715 9.539910 5.745608 45 H 2.628586 3.926674 3.452491 7.857390 4.313106 46 H 2.745295 4.784957 4.142607 8.473608 5.016060 47 H 2.699470 4.527512 4.395831 9.379265 5.559922 48 H 3.427649 5.714215 5.375815 10.151194 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005370 7.893680 6.682485 27 C 8.709655 9.623452 9.377891 8.150411 7.057272 28 C 10.086574 11.005071 10.741867 9.496085 8.423456 29 C 10.820819 11.836208 11.701162 10.515101 9.365090 30 C 10.277857 11.387056 11.412433 10.324423 9.092497 31 C 8.921403 10.049847 10.130358 9.091855 7.832077 32 H 8.938139 9.501689 9.225491 8.337893 7.698424 33 H 8.978842 10.029891 10.219478 9.387405 8.259608 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291218 9.093184 8.715195 7.431276 6.435700 42 H 11.895532 12.902304 12.741574 11.536100 10.405662 43 H 10.987081 12.146549 12.256952 11.219056 9.957258 44 H 6.704991 7.876254 8.210033 7.452307 6.204427 45 H 5.303690 6.351528 6.569712 5.802687 4.636734 46 H 6.366122 7.340973 7.213188 6.059902 4.840218 47 H 6.751259 7.895279 8.042129 7.079236 5.778792 48 H 7.782366 8.869591 8.853217 7.735918 6.466326 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153495 5.153239 5.736237 6.288596 6.283271 33 H 3.376250 4.281215 4.708305 4.423140 3.540931 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708243 3.937500 4.875662 4.947522 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322787 9.153686 10.512771 11.132004 10.466623 38 H 10.034789 10.649487 12.031948 12.830877 12.333508 39 H 8.112793 8.187428 9.485095 10.598479 10.547770 40 H 5.856711 6.111258 7.459363 8.456302 8.279990 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895261 4.193144 5.171529 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739158 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368465 5.232428 0.000000 35 H 2.801574 7.009688 4.402313 3.495441 0.000000 36 H 7.760881 9.333965 8.027183 5.261104 5.198823 37 H 9.092246 9.379577 9.047720 5.700506 6.826216 38 H 10.981859 10.316977 10.832711 7.061378 8.935766 39 H 9.387643 8.350448 9.762102 4.972627 8.039952 40 H 7.076314 7.173734 7.733671 2.705578 5.586092 41 H 3.358089 5.071122 4.978645 3.152773 4.414232 42 H 3.376666 6.974603 5.196646 6.903842 5.945102 43 H 2.129151 6.963876 3.774057 6.532879 4.527394 44 H 2.968445 5.152022 2.547913 3.531929 2.452933 45 H 4.131425 4.675697 3.710340 2.390060 3.254263 46 H 4.352828 7.437196 6.381853 2.560858 3.053911 47 H 4.501099 8.582594 6.690343 3.847686 2.510264 48 H 3.199828 7.603741 5.766109 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467085 0.000000 41 H 8.180141 8.846360 10.142978 7.364171 5.437876 42 H 10.992451 12.210124 13.901717 11.580866 9.477858 43 H 9.605452 11.090998 13.059183 11.496318 9.191046 44 H 5.524102 6.711369 8.681662 7.993034 5.787258 45 H 4.824083 5.490477 7.199785 6.328417 4.282800 46 H 5.802473 6.807020 8.362279 6.283895 3.965603 47 H 5.430522 6.941632 8.820984 7.491725 5.123334 48 H 6.718698 8.074661 9.859151 7.989152 5.622537 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187994 4.650569 4.327996 47 H 4.723717 6.817599 6.074915 4.769185 4.904312 48 H 3.318257 5.105217 4.706137 4.427609 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190887080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792460020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1269 224. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 -0.000000010 0.000003833 0.000001197 2 9 0.000002084 0.000003324 0.000001580 3 9 -0.000001589 -0.000001025 -0.000000516 4 8 -0.000000694 -0.000000838 -0.000000372 5 7 0.000003596 -0.000001102 0.000000654 6 7 0.000003284 -0.000002373 -0.000000302 7 7 0.000005430 -0.000001841 0.000000364 8 7 -0.000001168 0.000000842 -0.000000114 9 7 -0.000003144 -0.000005854 -0.000002541 10 6 0.000004257 -0.000003572 0.000000027 11 6 0.000004398 -0.000000435 0.000000638 12 6 0.000002158 0.000000428 0.000000595 13 6 0.000000308 0.000000613 0.000000399 14 6 -0.000000709 0.000002292 0.000000649 15 6 -0.000002644 0.000002540 0.000000283 16 6 -0.000000599 0.000002138 0.000000623 17 6 -0.000000505 0.000002568 0.000000756 18 6 -0.000000970 0.000000974 0.000000008 19 6 -0.000002734 -0.000004729 -0.000002043 20 6 -0.000001361 -0.000000536 -0.000000491 21 6 -0.000001002 -0.000000542 -0.000000215 22 6 -0.000001337 -0.000001946 -0.000000875 23 6 -0.000002330 -0.000003263 -0.000001596 24 6 -0.000002761 -0.000003291 -0.000001556 25 6 -0.000002139 -0.000001997 -0.000001073 26 6 0.000000575 0.000000671 0.000000425 27 6 -0.000000494 -0.000000214 -0.000000399 28 6 -0.000000496 -0.000000029 -0.000000112 29 6 0.000000603 0.000001139 0.000000508 30 6 0.000001385 0.000002478 0.000000764 31 6 0.000001177 0.000002226 0.000001022 32 1 0.000004638 -0.000004599 -0.000000546 33 1 0.000004790 0.000000824 0.000001193 34 1 -0.000000895 -0.000000784 -0.000000506 35 1 0.000000011 0.000003473 0.000001088 36 1 -0.000000234 0.000002993 0.000000949 37 1 -0.000000334 0.000000569 0.000000115 38 1 -0.000001096 -0.000001886 -0.000000845 39 1 -0.000003421 -0.000004379 -0.000002076 40 1 -0.000002638 -0.000001912 -0.000001146 41 1 -0.000001384 -0.000001216 -0.000000660 42 1 0.000000400 0.000001419 0.000000569 43 1 0.000002055 0.000003465 0.000001528 44 1 0.000002836 0.000001683 0.000001112 45 1 0.000002110 -0.000000010 0.000000377 46 1 -0.000003385 0.000001417 -0.000000246 47 1 -0.000003331 0.000003711 0.000000497 48 1 -0.000002694 0.000002755 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005854 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000053 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= -1.55D-11 DEPred=-5.13D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.73193438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 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-0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11814 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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=-2.908031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901579 8.100656 6.703103 2 9 0 -1.707127 11.025996 3.033215 3 9 0 2.316886 9.183271 -0.078980 4 8 0 1.179262 8.317518 4.484303 5 7 0 1.080594 11.284202 4.983506 6 7 0 2.361991 11.070263 5.345094 7 7 0 2.167776 13.017898 4.215786 8 7 0 -0.478478 7.325603 6.511442 9 7 0 3.572297 4.011980 12.032610 10 6 0 2.969835 12.136977 4.863558 11 6 0 0.986163 12.441970 4.309073 12 6 0 0.046458 10.312756 5.238652 13 6 0 0.063908 9.133624 4.236208 14 6 0 -1.255970 8.316078 4.393502 15 6 0 -1.256786 7.085944 3.485350 16 6 0 -1.425142 7.892688 5.822009 17 6 0 -2.169926 7.374427 8.070346 18 6 0 -0.876128 7.028276 7.795044 19 6 0 2.818164 4.523576 11.316148 20 6 0 0.069863 6.386680 8.713199 21 6 0 -0.204482 6.282011 10.080692 22 6 0 0.690274 5.670384 10.936739 23 6 0 1.888765 5.153217 10.434676 24 6 0 2.176294 5.255985 9.071152 25 6 0 1.271790 5.867325 8.223130 26 6 0 0.189269 9.631601 2.808900 27 6 0 1.219458 9.178800 1.991243 28 6 0 1.313079 9.636221 0.689986 29 6 0 0.414734 10.538079 0.151307 30 6 0 -0.614913 11.000285 0.959076 31 6 0 -0.705582 10.541019 2.257570 32 1 0 4.028955 12.287397 4.991097 33 1 0 0.050772 12.814652 3.926092 34 1 0 1.005180 7.864176 5.326167 35 1 0 -2.084651 8.969957 4.122711 36 1 0 -2.727102 7.230689 8.979661 37 1 0 -1.118528 6.693035 10.485060 38 1 0 0.472146 5.595880 11.992040 39 1 0 3.102254 4.855795 8.684564 40 1 0 1.487746 5.941877 7.167892 41 1 0 1.940012 8.476295 2.378052 42 1 0 0.523885 10.870682 -0.869987 43 1 0 -1.342553 11.711162 0.596751 44 1 0 -0.908150 10.830483 5.204914 45 1 0 0.196312 9.918713 6.241035 46 1 0 -0.403659 6.452333 3.719963 47 1 0 -2.170110 6.510817 3.625969 48 1 0 -1.192611 7.383759 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842769 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781974 0.000000 5 N 5.380491 3.411993 5.618816 3.010008 0.000000 6 N 6.194185 4.680220 5.743113 3.117276 1.348515 7 N 7.487615 4.514534 5.759480 4.810700 2.185650 8 N 2.551247 5.224993 7.395854 2.800230 4.520597 9 N 9.329094 12.572107 13.229095 9.013391 10.429941 10 C 7.358622 5.143774 5.794774 4.235357 2.076258 11 C 6.300232 3.299485 5.625384 4.132686 1.343207 12 C 3.965971 2.906497 5.891332 2.415214 1.441611 13 C 3.993333 2.857416 4.868185 1.404135 2.493409 14 C 2.844062 3.065548 5.789683 2.436924 3.823270 15 C 3.753520 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204106 7.105635 2.958522 4.299321 17 C 1.712331 6.238656 9.477073 4.996617 5.948176 18 C 2.538659 6.272747 8.765820 4.104604 5.463187 19 C 8.172585 11.461532 12.321242 7.984617 9.424838 20 C 3.975886 7.546070 9.495918 4.779379 6.238422 21 C 4.689341 8.627299 10.862484 6.113723 7.256352 22 C 6.060636 9.843567 11.676143 6.991448 8.191964 23 C 6.749772 10.109481 11.267724 6.776661 8.243626 24 C 6.283678 9.210357 9.958327 5.604127 7.365378 25 C 4.971444 7.900700 9.000709 4.471111 6.314608 26 C 5.202110 2.364524 3.614914 2.348164 2.873058 27 C 6.351926 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019170 4.604803 29 C 7.737247 3.611890 2.346639 4.928514 4.934594 30 C 6.828655 2.344279 3.602019 4.779490 4.376230 31 C 5.526350 1.356437 4.054412 3.668096 3.342674 32 H 8.275994 6.190887 6.186474 4.912997 3.114369 33 H 6.216907 2.662091 5.861980 4.670043 2.126249 34 H 4.149053 4.755138 5.716310 0.971883 3.437976 35 H 2.842794 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127758 10.550516 6.053851 6.848267 37 H 4.411787 8.640081 11.384301 6.627810 7.495468 38 H 6.754907 10.700277 12.727214 8.017071 9.046919 39 H 7.106428 9.650869 9.805282 5.772661 7.688260 40 H 4.913505 7.290476 7.981934 3.597288 5.785995 41 H 6.502936 4.497981 2.584349 2.245049 3.925727 42 H 8.761195 4.498502 2.586097 5.967963 5.894430 43 H 7.263184 2.557092 4.498704 5.743642 5.029668 44 H 3.697335 2.322255 6.405756 3.345379 2.051825 45 H 3.621570 3.890921 6.706736 2.572182 2.056184 46 H 4.225601 4.805106 5.412149 2.562961 5.210230 47 H 3.539970 4.577396 6.403265 3.901179 5.932553 48 H 4.648191 3.725872 4.679934 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683930 0.000000 9 N 9.798320 12.007581 7.607377 0.000000 10 C 1.318799 1.356072 6.144567 10.852366 0.000000 11 C 2.201777 1.317803 5.759584 11.722024 2.082169 12 C 2.438614 3.586648 3.289169 9.914090 3.466210 13 C 3.203339 4.417496 2.956317 9.966139 4.225886 14 C 4.645503 5.818998 2.463981 10.009665 5.716437 15 C 5.694645 6.888341 3.133757 10.287126 6.728797 16 C 4.966568 6.461949 1.301182 8.865995 6.184532 17 C 6.451703 8.094570 2.300774 7.744593 7.706005 18 C 5.729339 7.612622 1.376286 6.844230 7.034477 19 C 8.872468 11.090161 6.465633 1.159209 9.981122 20 C 6.207571 8.282574 2.455604 5.378172 7.503032 21 C 7.206944 9.241045 3.728768 4.819448 8.460225 22 C 7.951090 10.066787 4.867133 3.501042 9.159517 23 C 7.819157 10.030237 5.070982 2.586522 8.998832 24 C 6.908243 9.155433 4.228859 3.502372 8.104419 25 C 6.045014 8.245745 2.849542 4.821491 7.312908 26 C 3.636310 4.166633 4.412746 11.318209 4.269670 27 C 4.016382 4.537243 5.171995 11.535205 4.479378 28 C 4.982642 4.959588 6.514445 12.860455 5.139779 29 C 5.572293 5.073722 7.181166 13.918532 5.593776 30 C 5.301321 4.735006 6.659630 13.747447 5.421021 31 C 4.384393 4.269159 5.337219 12.509197 4.779847 32 H 2.094159 2.144465 6.873704 10.875384 1.077325 33 H 3.224622 2.146377 6.090468 12.474126 3.139906 34 H 3.481420 5.398650 1.973874 8.148981 4.725537 35 H 5.067359 5.871766 3.315075 10.915544 6.010549 36 H 7.338343 8.952437 3.340273 7.704740 8.571409 37 H 7.595617 9.492497 4.074242 5.620215 8.829072 38 H 8.816023 10.882630 5.825168 3.481569 9.991979 39 H 7.093635 9.352174 4.862515 3.484592 8.223942 40 H 5.512462 7.697236 2.492321 5.633413 6.773906 41 H 3.963593 4.904621 4.925251 10.761272 4.543002 42 H 6.484265 5.760035 8.249716 14.926876 6.360795 43 H 6.056497 5.208395 7.413725 14.635984 6.081418 44 H 3.281915 3.901856 3.765078 10.638789 4.106363 45 H 2.611310 4.194431 2.693080 8.934714 3.809274 46 H 5.622734 7.068576 2.925843 9.532243 6.708461 47 H 6.654613 7.842656 3.442594 10.482893 7.720385 48 H 5.887539 6.796171 4.133674 11.228755 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435261 1.547757 0.000000 14 C 4.696517 2.529292 1.560513 0.000000 15 C 5.864840 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891823 2.504387 1.499503 2.477731 17 C 7.056066 4.643773 4.773406 3.903998 4.683933 18 C 6.702851 4.263111 4.240457 3.656939 4.326857 19 C 10.731090 8.839282 8.886171 8.882830 9.191972 20 C 7.543373 5.242814 5.252541 4.913267 5.438692 21 C 8.524924 6.305175 6.508589 6.130839 6.726975 22 C 9.479867 7.377961 7.568585 7.321305 7.830584 23 C 9.563661 7.550735 7.589121 7.509249 7.869120 24 C 8.702424 6.692920 6.547896 6.559345 6.807053 25 C 7.656852 5.492759 5.293698 5.201155 5.506840 26 C 3.283859 2.527462 1.516873 2.516005 3.004834 27 C 4.009369 3.634205 2.525313 3.555683 3.569900 28 C 4.590958 4.769947 3.793247 4.696683 4.574077 29 C 4.608508 5.105632 4.333819 5.071958 5.082033 30 C 3.983011 4.384618 3.832076 4.405815 4.702778 31 C 3.268681 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122280 6.637690 7.567130 33 H 1.077275 2.825300 3.694092 4.707783 5.892543 34 H 4.689460 2.631035 1.919766 2.487343 3.018400 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922132 5.584525 5.823336 4.937120 5.689484 37 H 8.696137 6.479535 6.811959 6.305572 7.012092 38 H 10.303452 8.248537 8.534355 8.253704 8.807568 39 H 9.009595 7.140771 6.878898 7.027153 7.141892 40 H 7.118682 4.990376 4.561725 4.567499 4.733124 41 H 4.512787 3.891165 2.721138 3.781800 3.657691 42 H 5.431878 6.152616 5.413148 6.115407 6.038542 43 H 4.442784 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086488 2.182343 2.664883 4.135217 45 H 3.274625 1.087427 2.157135 2.844458 4.210686 46 H 6.176925 4.172755 2.770279 2.157229 1.088271 47 H 6.753315 4.687074 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713882 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937514 3.753231 2.447126 2.417365 25 C 4.140159 3.760334 2.478833 3.709945 1.398044 26 C 3.835227 6.192208 5.724859 10.265295 6.738288 27 C 4.829364 7.190214 6.534550 10.544232 7.369003 28 C 6.072514 8.468574 7.878824 11.887798 8.745117 29 C 6.522277 8.910687 8.509510 12.907533 9.521505 30 C 5.827670 8.132347 7.910471 12.688685 9.048795 31 C 4.498516 6.779378 6.559884 11.431721 7.715893 32 H 7.053443 8.487943 7.718829 10.087081 8.021654 33 H 5.477093 7.190437 7.022114 11.446106 8.014711 34 H 2.480552 4.225124 3.214561 7.094110 3.811798 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824648 2.720401 2.721641 4.571084 2.155370 38 H 6.851592 5.052075 4.635123 2.666546 3.396762 39 H 6.157455 5.875088 4.619355 2.667642 3.397032 40 H 3.755261 4.030532 2.676094 4.581443 2.143879 41 H 4.850329 7.106892 6.274648 9.812477 6.928062 42 H 7.579575 9.970454 9.581591 13.930232 10.590083 43 H 6.472316 8.680232 8.600139 13.560178 9.809269 44 H 3.046100 4.663378 4.600715 9.539899 5.745603 45 H 2.628588 3.926685 3.452492 7.857378 4.313101 46 H 2.745296 4.784955 4.142611 8.473623 5.016069 47 H 2.699470 4.527505 4.395832 9.379278 5.559928 48 H 3.427649 5.714212 5.375817 10.151205 6.475863 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015844 9.055607 9.005369 7.893674 6.682478 27 C 8.709661 9.623457 9.377892 8.150407 7.057268 28 C 10.086580 11.005076 10.741868 9.496081 8.423452 29 C 10.820824 11.836212 11.701161 10.515096 9.365085 30 C 10.277862 11.387059 11.412431 10.324417 9.092492 31 C 8.921407 10.049849 10.130356 9.091848 7.832070 32 H 8.938156 9.501701 9.225481 8.337863 7.698398 33 H 8.978845 10.029890 10.219465 9.387381 8.259587 34 H 5.154808 6.032447 5.850375 4.711591 3.528583 35 H 6.801296 8.063396 8.378331 7.512410 6.140477 36 H 2.911336 4.235938 5.266800 5.286882 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291225 9.093190 8.715197 7.431273 6.435696 42 H 11.895537 12.902308 12.741574 11.536096 10.405658 43 H 10.987085 12.146552 12.256950 11.219049 9.957252 44 H 6.704995 7.876255 8.210024 7.452289 6.204410 45 H 5.303698 6.351530 6.569701 5.802665 4.636712 46 H 6.366126 7.340980 7.213202 6.059920 4.840235 47 H 6.751259 7.895282 8.042141 7.079255 5.778810 48 H 7.782369 8.869596 8.853227 7.735932 6.466338 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153488 5.153230 5.736225 6.288583 6.283261 33 H 3.376258 4.281225 4.708315 4.423150 3.540939 34 H 3.182158 3.591082 4.972838 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036205 36 H 7.235184 8.258842 9.530392 9.937293 9.110487 37 H 8.322796 9.153696 10.512780 11.132013 10.466633 38 H 10.034795 10.649494 12.031955 12.830884 12.333514 39 H 8.112782 8.187420 9.485088 10.598471 10.547760 40 H 5.856698 6.111248 7.459354 8.456293 8.279979 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359961 3.613392 4.718590 5.486200 5.324565 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739150 0.000000 33 H 2.919836 4.151888 0.000000 34 H 4.416840 5.368461 5.232429 0.000000 35 H 2.801575 7.009686 4.402315 3.495441 0.000000 36 H 7.760885 9.333984 8.027191 5.261108 5.198822 37 H 9.092255 9.379611 9.047736 5.700517 6.826218 38 H 10.981864 10.317000 10.832716 7.061385 8.935767 39 H 9.387632 8.350400 9.762069 4.972616 8.039951 40 H 7.076302 7.173688 7.733640 2.705560 5.586091 41 H 3.358089 5.071114 4.978654 3.152773 4.414233 42 H 3.376667 6.974590 5.196656 6.903842 5.945103 43 H 2.129151 6.963866 3.774064 6.532880 4.527395 44 H 2.968444 5.152022 2.547910 3.531927 2.452932 45 H 4.131425 4.675699 3.710338 2.390057 3.254263 46 H 4.352827 7.437192 6.381857 2.560863 3.053911 47 H 4.501099 8.582591 6.690346 3.847690 2.510264 48 H 3.199827 7.603736 5.766114 3.659111 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267776 0.000000 38 H 4.688520 2.450506 0.000000 39 H 6.301476 4.942899 4.290058 0.000000 40 H 4.765343 4.284917 4.942019 2.467084 0.000000 41 H 8.180142 8.846370 10.142987 7.364165 5.437866 42 H 10.992453 12.210133 13.901724 11.580859 9.477850 43 H 9.605456 11.091007 13.059188 11.496307 9.191035 44 H 5.524112 6.711384 8.681667 7.993009 5.787233 45 H 4.824096 5.490497 7.199793 6.328386 4.282767 46 H 5.802470 6.807020 8.362285 6.283918 3.965627 47 H 5.430513 6.941625 8.820984 7.491749 5.123361 48 H 6.718693 8.074661 9.859155 7.989169 5.622553 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374898 6.438150 6.187993 4.650569 4.327998 47 H 4.723717 6.817599 6.074916 4.769185 4.904313 48 H 3.318258 5.105217 4.706136 4.427608 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191053570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792626517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2944 2490. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000024 0.000003923 0.000001280 2 9 0.000002368 0.000003186 0.000001396 3 9 -0.000001329 -0.000001142 -0.000000708 4 8 -0.000000604 -0.000000820 -0.000000387 5 7 0.000003003 -0.000000687 0.000000458 6 7 0.000003170 -0.000002734 -0.000000201 7 7 0.000005035 -0.000002189 0.000000538 8 7 -0.000000996 0.000000695 0.000000134 9 7 -0.000003051 -0.000005929 -0.000002471 10 6 0.000004529 -0.000002876 -0.000000218 11 6 0.000004823 -0.000000737 0.000000604 12 6 0.000002308 0.000000538 0.000000589 13 6 0.000000219 0.000000685 0.000000233 14 6 -0.000000634 0.000002400 0.000000534 15 6 -0.000002709 0.000002560 0.000000253 16 6 -0.000000861 0.000002145 0.000000522 17 6 -0.000000361 0.000002486 0.000000705 18 6 -0.000000958 0.000000955 0.000000171 19 6 -0.000002849 -0.000004640 -0.000002131 20 6 -0.000001487 -0.000000488 -0.000000365 21 6 -0.000000976 -0.000000473 -0.000000458 22 6 -0.000001540 -0.000001818 -0.000000911 23 6 -0.000002194 -0.000003371 -0.000001421 24 6 -0.000002722 -0.000003318 -0.000001687 25 6 -0.000002341 -0.000001923 -0.000001105 26 6 0.000000150 0.000001065 0.000000257 27 6 -0.000000660 -0.000000261 0.000000037 28 6 -0.000000437 -0.000000015 -0.000000278 29 6 0.000000238 0.000001417 0.000000532 30 6 0.000001265 0.000002334 0.000001343 31 6 0.000001323 0.000002157 0.000000792 32 1 0.000004659 -0.000004645 -0.000000498 33 1 0.000005016 0.000000750 0.000001301 34 1 -0.000000926 -0.000000854 -0.000000429 35 1 0.000000048 0.000003424 0.000001110 36 1 -0.000000196 0.000002996 0.000000884 37 1 -0.000000240 0.000000552 0.000000106 38 1 -0.000001085 -0.000001875 -0.000000793 39 1 -0.000003361 -0.000004431 -0.000002107 40 1 -0.000002613 -0.000001947 -0.000001155 41 1 -0.000001275 -0.000001289 -0.000000638 42 1 0.000000457 0.000001407 0.000000491 43 1 0.000002155 0.000003378 0.000001527 44 1 0.000002896 0.000001632 0.000001122 45 1 0.000002111 -0.000000067 0.000000454 46 1 -0.000003343 0.000001393 -0.000000232 47 1 -0.000003317 0.000003717 0.000000505 48 1 -0.000002681 0.000002735 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005929 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000060 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= 5.14D-11 DEPred=-2.91D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.10448419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24756 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94916 0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13801 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 0.00000 0.00000 0.00001 0.00001 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00003 -0.00003 -1.35972 D15 2.78519 -0.00000 0.00000 -0.00003 -0.00003 2.78516 D16 0.73746 -0.00000 0.00000 -0.00003 -0.00003 0.73743 D17 1.69610 -0.00000 0.00000 -0.00003 -0.00003 1.69606 D18 -0.44220 -0.00000 0.00000 -0.00003 -0.00003 -0.44224 D19 -2.48993 -0.00000 0.00000 -0.00004 -0.00004 -2.48997 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 0.00000 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3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12249 -0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11814 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.305251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100721 6.703128 2 9 0 -1.707149 11.025970 3.033183 3 9 0 2.316921 9.183275 -0.078956 4 8 0 1.179272 8.317557 4.484329 5 7 0 1.080558 11.284234 4.983510 6 7 0 2.361946 11.070325 5.345148 7 7 0 2.167741 13.017925 4.215778 8 7 0 -0.478477 7.325596 6.511441 9 7 0 3.572280 4.011888 12.032567 10 6 0 2.969791 12.137036 4.863605 11 6 0 0.986135 12.441979 4.309035 12 6 0 0.046429 10.312780 5.238647 13 6 0 0.063906 9.133640 4.236214 14 6 0 -1.255960 8.316075 4.393504 15 6 0 -1.256746 7.085931 3.485366 16 6 0 -1.425136 7.892699 5.822014 17 6 0 -2.169902 7.374484 8.070368 18 6 0 -0.876116 7.028294 7.795052 19 6 0 2.818151 4.523505 11.316114 20 6 0 0.069868 6.386678 8.713198 21 6 0 -0.204436 6.282072 10.080703 22 6 0 0.690313 5.670423 10.936740 23 6 0 1.888758 5.153170 10.434653 24 6 0 2.176247 5.255876 9.071116 25 6 0 1.271749 5.867238 8.223104 26 6 0 0.189272 9.631604 2.808902 27 6 0 1.219476 9.178811 1.991259 28 6 0 1.313101 9.636218 0.689996 29 6 0 0.414745 10.538055 0.151300 30 6 0 -0.614916 11.000253 0.959055 31 6 0 -0.705589 10.541000 2.257553 32 1 0 4.028904 12.287477 4.991180 33 1 0 0.050753 12.814637 3.926012 34 1 0 1.005183 7.864203 5.326185 35 1 0 -2.084649 8.969937 4.122698 36 1 0 -2.727069 7.230765 8.979692 37 1 0 -1.118445 6.693165 10.485087 38 1 0 0.472218 5.595968 11.992051 39 1 0 3.102172 4.855619 8.684510 40 1 0 1.487673 5.941744 7.167856 41 1 0 1.940037 8.476322 2.378083 42 1 0 0.523900 10.870648 -0.869996 43 1 0 -1.342565 11.711114 0.596716 44 1 0 -0.908185 10.830496 5.204892 45 1 0 0.196273 9.918747 6.241036 46 1 0 -0.403612 6.452335 3.719997 47 1 0 -2.170063 6.510791 3.625981 48 1 0 -1.192562 7.383733 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380432 3.412006 5.618824 3.010000 0.000000 6 N 6.194116 4.680243 5.743160 3.117284 1.348515 7 N 7.487560 4.514552 5.759473 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520617 9 N 9.329093 12.572136 13.229064 9.013387 10.429999 10 C 7.358557 5.143799 5.794813 4.235355 2.076258 11 C 6.300184 3.299493 5.625354 4.132661 1.343207 12 C 3.965918 2.906500 5.891334 2.415212 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493408 14 C 2.844067 3.065547 5.789682 2.436926 3.823270 15 C 3.753556 3.991396 5.465743 2.906719 5.033207 16 C 1.731890 4.204105 7.105633 2.958521 4.299314 17 C 1.712331 6.238647 9.477066 4.996602 5.948136 18 C 2.538659 6.272752 8.765810 4.104595 5.463183 19 C 8.172584 11.461559 12.321214 7.984613 9.424891 20 C 3.975885 7.546084 9.495903 4.779372 6.238439 21 C 4.689343 8.627297 10.862454 6.113694 7.256323 22 C 6.060637 9.843573 11.676110 6.991424 8.191954 23 C 6.749771 10.109504 11.267699 6.776656 8.243670 24 C 6.283674 9.210395 9.958317 5.604147 7.365471 25 C 4.971440 7.900736 9.000705 4.471135 6.314695 26 C 5.202096 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661376 28 C 7.501921 4.067413 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934606 30 C 6.828643 2.344278 3.602020 4.779490 4.376244 31 C 5.526334 1.356437 4.054412 3.668097 3.342687 32 H 8.275924 6.190917 6.186537 4.913000 3.114370 33 H 6.216871 2.662084 5.861918 4.670012 2.126249 34 H 4.149036 4.755141 5.716306 0.971883 3.437981 35 H 2.842796 2.357291 6.088779 3.348068 4.014412 36 H 2.443360 7.127747 10.550509 6.053834 6.848219 37 H 4.411791 8.640060 11.384261 6.627763 7.495390 38 H 6.754911 10.700274 12.727172 8.017035 9.046883 39 H 7.106424 9.650921 9.805282 5.772700 7.688394 40 H 4.913497 7.290525 7.981946 3.597348 5.786131 41 H 6.502929 4.497980 2.584350 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263171 2.557091 4.498704 5.743643 5.029683 44 H 3.697283 2.322256 6.405755 3.345378 2.051826 45 H 3.621502 3.890922 6.706740 2.572181 2.056182 46 H 4.225631 4.805107 5.412151 2.562962 5.210227 47 H 3.540027 4.577395 6.403261 3.901180 5.932552 48 H 4.648225 3.725875 4.679928 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842648 6.683947 0.000000 9 N 9.798368 12.007648 7.607372 0.000000 10 C 1.318799 1.356071 6.144580 10.852420 0.000000 11 C 2.201776 1.317803 5.759605 11.722095 2.082169 12 C 2.438614 3.586647 3.289194 9.914142 3.466210 13 C 3.203353 4.417489 2.956326 9.966150 4.225893 14 C 4.645510 5.818996 2.463977 10.009655 5.716442 15 C 5.694657 6.888336 3.133731 10.287072 6.728806 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451644 8.094531 2.300774 7.744592 7.705950 18 C 5.729318 7.612618 1.376286 6.844229 7.034460 19 C 8.872509 11.090221 6.465629 1.159209 9.981169 20 C 6.207571 8.282590 2.455602 5.378171 7.503035 21 C 7.206884 9.241012 3.728763 4.819448 8.460167 22 C 7.951050 10.066773 4.867129 3.501043 9.159480 23 C 7.819188 10.030285 5.070979 2.586522 8.998866 24 C 6.908339 9.155533 4.228858 3.502371 8.104519 25 C 6.045103 8.245835 2.849542 4.821490 7.312998 26 C 3.636341 4.166631 4.412749 11.318213 4.269694 27 C 4.016421 4.537234 5.171991 11.535191 4.479406 28 C 4.982688 4.959586 6.514441 12.860438 5.139818 29 C 5.572339 5.073729 7.181165 13.918526 5.593820 30 C 5.301361 4.735021 6.659632 13.747454 5.421062 31 C 4.384427 4.269171 5.337225 12.509211 4.779880 32 H 2.094159 2.144465 6.873713 10.875431 1.077325 33 H 3.224622 2.146376 6.090493 12.474204 3.139906 34 H 3.481434 5.398647 1.973873 8.148980 4.725544 35 H 5.067368 5.871771 3.315078 10.915544 6.010559 36 H 7.338270 8.952389 3.340273 7.704739 8.571340 37 H 7.595500 9.492410 4.074235 5.620216 8.828955 38 H 8.815950 10.882586 5.825163 3.481571 9.991906 39 H 7.093789 9.352324 4.862516 3.484590 8.224103 40 H 5.512619 7.697377 2.492323 5.633413 6.774061 41 H 3.963626 4.904603 4.925244 10.761247 4.543021 42 H 6.484312 5.760044 8.249713 14.926866 6.360842 43 H 6.056535 5.208417 7.413729 14.635998 6.081461 44 H 3.281912 3.901860 3.765109 10.638850 4.106363 45 H 2.611299 4.194432 2.693110 8.934777 3.809268 46 H 5.622744 7.068566 2.925807 9.532172 6.708465 47 H 6.654622 7.842652 3.442564 10.482828 7.720391 48 H 5.887558 6.796168 4.133651 11.228698 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435246 1.547756 0.000000 14 C 4.696510 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056039 4.643743 4.773392 3.903999 4.683947 18 C 6.702855 4.263114 4.240454 3.656936 4.326845 19 C 10.731154 8.839330 8.886180 8.882820 9.191922 20 C 7.543398 5.242836 5.252544 4.913262 5.438665 21 C 8.524908 6.305161 6.508572 6.130832 6.726962 22 C 9.479871 7.377963 7.568574 7.321297 7.830560 23 C 9.563716 7.550777 7.589129 7.509241 7.869075 24 C 8.702520 6.692998 6.547925 6.559338 6.806992 25 C 7.656940 5.492835 5.293728 5.201149 5.506783 26 C 3.283839 2.527463 1.516873 2.516004 3.004834 27 C 4.009340 3.634207 2.525313 3.555683 3.569899 28 C 4.590931 4.769950 3.793248 4.696682 4.574076 29 C 4.608490 5.105635 4.333819 5.071957 5.082031 30 C 3.983002 4.384621 3.832077 4.405813 4.702777 31 C 3.268674 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567143 33 H 1.077275 2.825300 3.694068 4.707771 5.892521 34 H 4.689455 2.631046 1.919768 2.487337 3.018384 35 H 4.638913 2.755007 2.157771 1.089769 2.154320 36 H 7.922099 5.584489 5.823320 4.937122 5.689503 37 H 8.696075 6.479481 6.811923 6.305563 7.012096 38 H 10.303432 8.248520 8.534334 8.253696 8.807553 39 H 9.009730 7.140878 6.878943 7.027147 7.141817 40 H 7.118810 4.990490 4.561780 4.567493 4.733047 41 H 4.512753 3.891164 2.721137 3.781799 3.657689 42 H 5.431861 6.152619 5.413148 6.115406 6.038541 43 H 4.442783 5.043031 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157133 2.844453 4.210680 46 H 6.176908 4.172753 2.770279 2.157228 1.088271 47 H 6.753306 4.687072 3.498905 2.164192 1.088442 48 H 5.815888 4.236140 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265298 6.738287 27 C 4.829363 7.190205 6.534542 10.544220 7.368994 28 C 6.072512 8.468567 7.878816 11.887783 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827668 8.132340 7.910469 12.688691 9.048797 31 C 4.498515 6.779370 6.559884 11.431733 7.715898 32 H 7.053432 8.487879 7.718803 10.087119 8.021646 33 H 5.477093 7.190428 7.022131 11.446178 8.014747 34 H 2.480545 4.225107 3.214550 7.094109 3.811791 35 H 2.117328 4.258737 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928046 42 H 7.579573 9.970449 9.581586 13.930223 10.590078 43 H 6.472314 8.680226 8.600140 13.560191 9.809274 44 H 3.046101 4.663357 4.600728 9.539956 5.745635 45 H 2.628577 3.926642 3.452492 7.857437 4.313129 46 H 2.745293 4.784963 4.142591 8.473555 5.016029 47 H 2.699471 4.527531 4.395822 9.379218 5.559898 48 H 3.427650 5.714226 5.375806 10.151153 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397295 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055592 9.005371 7.893693 6.682499 27 C 8.709635 9.623432 9.377880 8.150412 7.057276 28 C 10.086555 11.005051 10.741854 9.496083 8.423457 29 C 10.820805 11.836194 11.701156 10.515104 9.365095 30 C 10.277849 11.387050 11.412437 10.324437 9.092511 31 C 8.921396 10.049844 10.130366 9.091873 7.832095 32 H 8.938082 9.501646 9.225506 8.337963 7.698487 33 H 8.978851 10.029913 10.219528 9.387476 8.259672 34 H 5.154781 6.032425 5.850372 4.711611 3.528607 35 H 6.801298 8.063398 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399045 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291192 9.093156 8.715176 7.431269 6.435697 42 H 11.895517 12.902289 12.741566 11.536101 10.405665 43 H 10.987076 12.146548 12.256960 11.219073 9.957274 44 H 6.704995 7.876271 8.210075 7.452369 6.204486 45 H 5.303680 6.351534 6.569753 5.802760 4.636806 46 H 6.366101 7.340943 7.213140 6.059840 4.840160 47 H 6.751255 7.895262 8.042087 7.079175 5.778734 48 H 7.782354 8.869570 8.853181 7.735871 6.466283 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153521 5.153273 5.736283 6.288645 6.283315 33 H 3.376215 4.281170 4.708256 4.423095 3.540895 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708243 3.937499 4.875661 4.947521 4.036203 36 H 7.235173 8.258831 9.530384 9.937286 9.110479 37 H 8.322762 9.153657 10.512744 11.131981 10.466605 38 H 10.034772 10.649460 12.031922 12.830857 12.333497 39 H 8.112816 8.187438 9.485101 10.598491 10.547792 40 H 5.856739 6.111276 7.459375 8.456317 8.280012 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895259 4.193143 5.171528 5.232061 4.259337 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996693 4.612984 5.524557 5.913839 5.448508 48 H 2.664248 3.040051 3.796811 4.215796 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739192 0.000000 33 H 2.919800 4.151888 0.000000 34 H 4.416841 5.368470 5.232420 0.000000 35 H 2.801573 7.009698 4.402311 3.495438 0.000000 36 H 7.760876 9.333902 8.027179 5.261089 5.198828 37 H 9.092228 9.379474 9.047702 5.700473 6.826217 38 H 10.981850 10.316904 10.832719 7.061354 8.935768 39 H 9.387671 8.350570 9.762194 4.972654 8.039953 40 H 7.076343 7.173849 7.733755 2.705624 5.586092 41 H 3.358089 5.071148 4.978600 3.152768 4.414231 42 H 3.376666 6.974658 5.196601 6.903840 5.945101 43 H 2.129151 6.963921 3.774031 6.532879 4.527393 44 H 2.968444 5.152021 2.547923 3.531937 2.452935 45 H 4.131427 4.675690 3.710349 2.390071 3.254259 46 H 4.352828 7.437202 6.381832 2.560842 3.053911 47 H 4.501096 8.582602 6.690330 3.847675 2.510263 48 H 3.199827 7.603758 5.766085 3.659094 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765331 4.284916 4.942021 2.467086 0.000000 41 H 8.180130 8.846326 10.142944 7.364174 5.437890 42 H 10.992448 12.210102 13.901697 11.580874 9.477870 43 H 9.605449 11.090984 13.059177 11.496343 9.191069 44 H 5.524085 6.711347 8.681666 7.993113 5.787337 45 H 4.824045 5.490431 7.199774 6.328513 4.282904 46 H 5.802482 6.807013 8.362256 6.283821 3.965525 47 H 5.430547 6.941649 8.820979 7.491646 5.123253 48 H 6.718712 8.074662 9.859136 7.989094 5.622481 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374899 6.438152 6.187994 4.650570 4.327991 47 H 4.723715 6.817595 6.074912 4.769187 4.904306 48 H 3.318253 5.105215 4.706136 4.427611 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190505903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792078788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000024 0.000025 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2940 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2552 453. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000142 0.000003556 0.000001076 2 9 0.000002204 0.000003275 0.000001485 3 9 -0.000001285 -0.000001138 -0.000000725 4 8 -0.000000811 -0.000000823 -0.000000464 5 7 0.000003893 -0.000000683 -0.000000173 6 7 0.000003171 -0.000002423 0.000000275 7 7 0.000005484 -0.000001971 0.000000153 8 7 -0.000001283 0.000000763 0.000000056 9 7 -0.000003171 -0.000005813 -0.000002495 10 6 0.000004349 -0.000003649 -0.000000209 11 6 0.000004227 -0.000000116 0.000001474 12 6 0.000002078 0.000000089 0.000000484 13 6 0.000000409 0.000000711 0.000000062 14 6 -0.000000892 0.000002167 0.000000616 15 6 -0.000002530 0.000002624 0.000000358 16 6 -0.000000243 0.000002305 0.000000518 17 6 -0.000000364 0.000002683 0.000000724 18 6 -0.000000942 0.000000830 0.000000028 19 6 -0.000002538 -0.000004884 -0.000001989 20 6 -0.000001314 -0.000000543 -0.000000475 21 6 -0.000001020 -0.000000528 -0.000000527 22 6 -0.000001238 -0.000001978 -0.000000880 23 6 -0.000002505 -0.000003174 -0.000001614 24 6 -0.000002617 -0.000003371 -0.000001451 25 6 -0.000002485 -0.000001775 -0.000001012 26 6 0.000000342 0.000000840 0.000000386 27 6 -0.000000557 -0.000000142 -0.000000360 28 6 -0.000000727 -0.000000022 0.000000364 29 6 0.000000443 0.000001278 0.000000371 30 6 0.000001428 0.000002387 0.000000819 31 6 0.000001311 0.000002149 0.000001274 32 1 0.000004618 -0.000004585 -0.000000568 33 1 0.000004775 0.000000640 0.000001177 34 1 -0.000000862 -0.000000849 -0.000000372 35 1 0.000000017 0.000003521 0.000001138 36 1 -0.000000226 0.000003103 0.000000918 37 1 -0.000000340 0.000000549 0.000000128 38 1 -0.000001072 -0.000001901 -0.000000846 39 1 -0.000003441 -0.000004374 -0.000002065 40 1 -0.000002623 -0.000001915 -0.000001138 41 1 -0.000001309 -0.000001269 -0.000000750 42 1 0.000000387 0.000001423 0.000000566 43 1 0.000002092 0.000003451 0.000001500 44 1 0.000002794 0.000001721 0.000001064 45 1 0.000002114 0.000000047 0.000000458 46 1 -0.000003430 0.000001387 -0.000000246 47 1 -0.000003413 0.000003622 0.000000480 48 1 -0.000002755 0.000002802 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005813 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000085 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= -1.41D-11 DEPred=-3.31D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.18985336D-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: 0.41621 0.58379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 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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=-4.283601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100682 6.703112 2 9 0 -1.707136 11.025985 3.033202 3 9 0 2.316901 9.183276 -0.078971 4 8 0 1.179266 8.317533 4.484313 5 7 0 1.080579 11.284215 4.983508 6 7 0 2.361972 11.070288 5.345115 7 7 0 2.167759 13.017911 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011942 12.032594 10 6 0 2.969816 12.137002 4.863577 11 6 0 0.986149 12.441974 4.309060 12 6 0 0.046446 10.312764 5.238650 13 6 0 0.063908 9.133630 4.236209 14 6 0 -1.255965 8.316076 4.393502 15 6 0 -1.256769 7.085938 3.485356 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169916 7.374451 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818158 4.523546 11.316135 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204461 6.282040 10.080697 22 6 0 0.690292 5.670404 10.936740 23 6 0 1.888761 5.153197 10.434667 24 6 0 2.176273 5.255936 9.071137 25 6 0 1.271771 5.867285 8.223119 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178805 1.991249 28 6 0 1.313089 9.636221 0.689990 29 6 0 0.414739 10.538070 0.151304 30 6 0 -0.614915 11.000272 0.959068 31 6 0 -0.705584 10.541011 2.257563 32 1 0 4.028933 12.287431 4.991130 33 1 0 0.050762 12.814646 3.926063 34 1 0 1.005182 7.864186 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727088 7.230721 8.979673 37 1 0 -1.118491 6.693096 10.485072 38 1 0 0.472178 5.595924 11.992046 39 1 0 3.102217 4.855715 8.684541 40 1 0 1.487713 5.941815 7.167876 41 1 0 1.940023 8.476307 2.378064 42 1 0 0.523891 10.870670 -0.869990 43 1 0 -1.342559 11.711143 0.596738 44 1 0 -0.908165 10.830487 5.204906 45 1 0 0.196297 9.918726 6.241035 46 1 0 -0.403639 6.452333 3.719976 47 1 0 -2.170090 6.510806 3.625973 48 1 0 -1.192590 7.383747 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781975 0.000000 5 N 5.380466 3.411997 5.618819 3.010006 0.000000 6 N 6.194157 4.680229 5.743131 3.117280 1.348515 7 N 7.487591 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395852 2.800231 4.520605 9 N 9.329093 12.572119 13.229085 9.013391 10.429965 10 C 7.358595 5.143783 5.794789 4.235357 2.076258 11 C 6.300211 3.299488 5.625374 4.132677 1.343207 12 C 3.965949 2.906498 5.891333 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753535 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238651 9.477071 4.996611 5.948158 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172585 11.461543 12.321233 7.984616 9.424860 20 C 3.975885 7.546075 9.495913 4.779377 6.238428 21 C 4.689342 8.627296 10.862472 6.113710 7.256336 22 C 6.060636 9.843567 11.676130 6.991438 8.191957 23 C 6.749772 10.109490 11.267716 6.776660 8.243644 24 C 6.283676 9.210374 9.958326 5.604137 7.365419 25 C 4.971442 7.900715 9.000710 4.471123 6.314646 26 C 5.202104 2.364523 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828649 2.344278 3.602020 4.779490 4.376235 31 C 5.526342 1.356436 4.054412 3.668097 3.342679 32 H 8.275965 6.190898 6.186498 4.912999 3.114369 33 H 6.216890 2.662088 5.861957 4.670032 2.126249 34 H 4.149046 4.755139 5.716309 0.971883 3.437979 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127752 10.550513 6.053844 6.848246 37 H 4.411789 8.640069 11.384284 6.627789 7.495430 38 H 6.754909 10.700273 12.727197 8.017056 9.046900 39 H 7.106427 9.650893 9.805287 5.772680 7.688320 40 H 4.913501 7.290498 7.981943 3.597317 5.786057 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894435 43 H 7.263177 2.557091 4.498704 5.743642 5.029673 44 H 3.697312 2.322255 6.405756 3.345379 2.051825 45 H 3.621542 3.890922 6.706737 2.572182 2.056183 46 H 4.225613 4.805107 5.412152 2.562962 5.210230 47 H 3.539993 4.577395 6.403264 3.901180 5.932553 48 H 4.648205 3.725873 4.679932 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798342 12.007610 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852391 0.000000 11 C 2.201777 1.317803 5.759592 11.722054 2.082169 12 C 2.438614 3.586647 3.289179 9.914111 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694650 6.888340 3.133747 10.287105 6.728801 16 C 4.966564 6.461946 1.301183 8.865994 6.184528 17 C 6.451678 8.094552 2.300774 7.744593 7.705982 18 C 5.729331 7.612620 1.376286 6.844230 7.034470 19 C 8.872487 11.090186 6.465631 1.159209 9.981143 20 C 6.207571 8.282580 2.455603 5.378172 7.503034 21 C 7.206916 9.241028 3.728765 4.819448 8.460199 22 C 7.951072 10.066778 4.867131 3.501042 9.159500 23 C 7.819171 10.030257 5.070981 2.586522 8.998847 24 C 6.908286 9.155478 4.228859 3.502372 8.104464 25 C 6.045055 8.245785 2.849542 4.821491 7.312949 26 C 3.636322 4.166632 4.412748 11.318212 4.269679 27 C 4.016397 4.537240 5.171994 11.535201 4.479388 28 C 4.982659 4.959588 6.514444 12.860450 5.139794 29 C 5.572310 5.073725 7.181166 13.918531 5.593792 30 C 5.301336 4.735012 6.659631 13.747451 5.421036 31 C 4.384406 4.269164 5.337221 12.509203 4.779860 32 H 2.094159 2.144465 6.873709 10.875406 1.077325 33 H 3.224622 2.146377 6.090477 12.474157 3.139906 34 H 3.481426 5.398650 1.973874 8.148982 4.725541 35 H 5.067363 5.871767 3.315076 10.915544 6.010553 36 H 7.338312 8.952415 3.340273 7.704739 8.571380 37 H 7.595564 9.492454 4.074239 5.620215 8.829018 38 H 8.815990 10.882607 5.825165 3.481569 9.991945 39 H 7.093705 9.352242 4.862516 3.484591 8.224016 40 H 5.512533 7.697301 2.492322 5.633413 6.773977 41 H 3.963606 4.904614 4.925249 10.761264 4.543010 42 H 6.484283 5.760039 8.249715 14.926874 6.360813 43 H 6.056511 5.208404 7.413726 14.635990 6.081434 44 H 3.281914 3.901858 3.765090 10.638813 4.106363 45 H 2.611306 4.194431 2.693092 8.934739 3.809271 46 H 5.622739 7.068573 2.925828 9.532215 6.708464 47 H 6.654617 7.842655 3.442582 10.482868 7.720388 48 H 5.887546 6.796170 4.133664 11.228732 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056053 4.643759 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326852 19 C 10.731116 8.839302 8.886175 8.882826 9.191952 20 C 7.543382 5.242822 5.252543 4.913265 5.438682 21 C 8.524913 6.305166 6.508581 6.130836 6.726971 22 C 9.479865 7.377959 7.568580 7.321301 7.830575 23 C 9.563683 7.550752 7.589124 7.509246 7.869102 24 C 8.702466 6.692954 6.547910 6.559343 6.807029 25 C 7.656891 5.492792 5.293712 5.201153 5.506817 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009358 3.634206 2.525313 3.555683 3.569901 28 C 4.590948 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637694 7.567136 33 H 1.077275 2.825300 3.694083 4.707778 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018394 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922116 5.584509 5.823329 4.937121 5.689492 37 H 8.696104 6.479508 6.811942 6.305567 7.012095 38 H 10.303439 8.248526 8.534345 8.253700 8.807563 39 H 9.009656 7.140818 6.878919 7.027152 7.141861 40 H 7.118740 4.990427 4.561751 4.567498 4.733092 41 H 4.512775 3.891165 2.721137 3.781800 3.657691 42 H 5.431872 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745113 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487917 7.718819 10.087100 8.021651 33 H 5.477092 7.190430 7.022119 11.446134 8.014724 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560184 9.809270 44 H 3.046099 4.663367 4.600718 9.539921 5.745614 45 H 2.628583 3.926666 3.452491 7.857401 4.313111 46 H 2.745294 4.784958 4.142603 8.473596 5.016053 47 H 2.699471 4.527517 4.395829 9.379255 5.559917 48 H 3.427649 5.714218 5.375813 10.151184 6.475852 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055600 9.005370 7.893684 6.682489 27 C 8.709650 9.623447 9.377888 8.150411 7.057274 28 C 10.086569 11.005066 10.741864 9.496084 8.423457 29 C 10.820816 11.836204 11.701160 10.515102 9.365091 30 C 10.277855 11.387054 11.412434 10.324427 9.092501 31 C 8.921401 10.049846 10.130360 9.091860 7.832082 32 H 8.938123 9.501677 9.225493 8.337909 7.698439 33 H 8.978843 10.029895 10.219490 9.387422 8.259624 34 H 5.154796 6.032437 5.850375 4.711601 3.528595 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093177 8.715190 7.431274 6.435700 42 H 11.895528 12.902300 12.741572 11.536101 10.405663 43 H 10.987079 12.146549 12.256954 11.219060 9.957263 44 H 6.704991 7.876258 8.210043 7.452323 6.204442 45 H 5.303687 6.351528 6.569722 5.802705 4.636752 46 H 6.366117 7.340966 7.213177 6.059887 4.840204 47 H 6.751259 7.895276 8.042120 7.079222 5.778779 48 H 7.782363 8.869586 8.853209 7.735907 6.466316 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736247 6.288607 6.283281 33 H 3.376242 4.281205 4.708293 4.423130 3.540923 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235179 8.258837 9.530389 9.937290 9.110483 37 H 8.322780 9.153678 10.512763 11.131998 10.466618 38 H 10.034784 10.649480 12.031941 12.830872 12.333505 39 H 8.112799 8.187431 9.485097 10.598483 10.547776 40 H 5.856719 6.111263 7.459366 8.456306 8.279996 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040054 3.796814 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333950 8.027182 5.261101 5.198824 37 H 9.092241 9.379550 9.047714 5.700498 6.826216 38 H 10.981856 10.316957 10.832711 7.061371 8.935767 39 H 9.387651 8.350478 9.762125 4.972634 8.039953 40 H 7.076322 7.173762 7.733692 2.705590 5.586092 41 H 3.358089 5.071127 4.978634 3.152772 4.414232 42 H 3.376666 6.974616 5.196635 6.903841 5.945102 43 H 2.129151 6.963887 3.774052 6.532879 4.527394 44 H 2.968444 5.152021 2.547915 3.531931 2.452933 45 H 4.131426 4.675696 3.710342 2.390062 3.254262 46 H 4.352828 7.437197 6.381848 2.560854 3.053911 47 H 4.501098 8.582596 6.690340 3.847684 2.510263 48 H 3.199828 7.603745 5.766104 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846351 10.142969 7.364173 5.437880 42 H 10.992450 12.210118 13.901712 11.580869 9.477862 43 H 9.605452 11.090994 13.059181 11.496324 9.191052 44 H 5.524098 6.711363 8.681662 7.993054 5.787278 45 H 4.824074 5.490464 7.199781 6.328441 4.282827 46 H 5.802475 6.807019 8.362274 6.283878 3.965584 47 H 5.430528 6.941638 8.820984 7.491706 5.123315 48 H 6.718701 8.074662 9.859148 7.989138 5.622523 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650569 4.327995 47 H 4.723717 6.817598 6.074914 4.769185 4.904310 48 H 3.318257 5.105217 4.706136 4.427609 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190820974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792393904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000018 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2063. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000033 0.000003822 0.000001192 2 9 0.000002236 0.000003249 0.000001480 3 9 -0.000001381 -0.000001113 -0.000000658 4 8 -0.000000677 -0.000000845 -0.000000408 5 7 0.000003279 -0.000000797 0.000000317 6 7 0.000003237 -0.000002598 -0.000000060 7 7 0.000005255 -0.000002059 0.000000376 8 7 -0.000001150 0.000000742 0.000000036 9 7 -0.000003088 -0.000005905 -0.000002484 10 6 0.000004434 -0.000003183 -0.000000152 11 6 0.000004569 -0.000000523 0.000000828 12 6 0.000002161 0.000000389 0.000000583 13 6 0.000000305 0.000000748 0.000000268 14 6 -0.000000707 0.000002299 0.000000591 15 6 -0.000002630 0.000002550 0.000000271 16 6 -0.000000644 0.000002206 0.000000519 17 6 -0.000000344 0.000002538 0.000000725 18 6 -0.000000983 0.000000932 0.000000142 19 6 -0.000002790 -0.000004682 -0.000002115 20 6 -0.000001417 -0.000000499 -0.000000486 21 6 -0.000000952 -0.000000526 -0.000000363 22 6 -0.000001381 -0.000001894 -0.000000892 23 6 -0.000002329 -0.000003287 -0.000001483 24 6 -0.000002726 -0.000003329 -0.000001594 25 6 -0.000002304 -0.000001927 -0.000001057 26 6 0.000000262 0.000000923 0.000000361 27 6 -0.000000584 -0.000000224 -0.000000171 28 6 -0.000000577 0.000000037 -0.000000116 29 6 0.000000398 0.000001290 0.000000497 30 6 0.000001364 0.000002359 0.000001064 31 6 0.000001343 0.000002139 0.000000953 32 1 0.000004647 -0.000004626 -0.000000523 33 1 0.000004904 0.000000737 0.000001234 34 1 -0.000000887 -0.000000830 -0.000000441 35 1 0.000000022 0.000003458 0.000001117 36 1 -0.000000227 0.000003027 0.000000917 37 1 -0.000000301 0.000000568 0.000000124 38 1 -0.000001079 -0.000001871 -0.000000848 39 1 -0.000003407 -0.000004409 -0.000002093 40 1 -0.000002618 -0.000001940 -0.000001147 41 1 -0.000001300 -0.000001269 -0.000000673 42 1 0.000000425 0.000001404 0.000000549 43 1 0.000002105 0.000003425 0.000001509 44 1 0.000002903 0.000001649 0.000001114 45 1 0.000002115 -0.000000006 0.000000401 46 1 -0.000003392 0.000001411 -0.000000243 47 1 -0.000003347 0.000003687 0.000000497 48 1 -0.000002707 0.000002753 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000027 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= 4.09D-12 DEPred=-4.28D-11 R=-9.55D-02 Trust test=-9.55D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.66794646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70574 0.29426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 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0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 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=-5.836868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100692 6.703116 2 9 0 -1.707140 11.025980 3.033196 3 9 0 2.316908 9.183277 -0.078966 4 8 0 1.179268 8.317540 4.484317 5 7 0 1.080572 11.284220 4.983509 6 7 0 2.361964 11.070299 5.345126 7 7 0 2.167754 13.017915 4.215783 8 7 0 -0.478476 7.325598 6.511441 9 7 0 3.572285 4.011925 12.032586 10 6 0 2.969808 12.137012 4.863586 11 6 0 0.986145 12.441976 4.309053 12 6 0 0.046440 10.312769 5.238649 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255964 8.316075 4.393503 15 6 0 -1.256762 7.085935 3.485358 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169911 7.374460 8.070358 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523534 11.316129 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204452 6.282052 10.080700 22 6 0 0.690299 5.670412 10.936741 23 6 0 1.888760 5.153189 10.434663 24 6 0 2.176264 5.255916 9.071131 25 6 0 1.271764 5.867270 8.223115 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219469 9.178808 1.991252 28 6 0 1.313093 9.636221 0.689992 29 6 0 0.414740 10.538066 0.151303 30 6 0 -0.614916 11.000266 0.959064 31 6 0 -0.705586 10.541008 2.257560 32 1 0 4.028924 12.287444 4.991146 33 1 0 0.050759 12.814644 3.926048 34 1 0 1.005183 7.864192 5.326177 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727082 7.230734 8.979678 37 1 0 -1.118475 6.693121 10.485077 38 1 0 0.472192 5.595941 11.992048 39 1 0 3.102202 4.855683 8.684532 40 1 0 1.487700 5.941791 7.167870 41 1 0 1.940028 8.476313 2.378069 42 1 0 0.523893 10.870664 -0.869992 43 1 0 -1.342562 11.711133 0.596731 44 1 0 -0.908171 10.830489 5.204901 45 1 0 0.196289 9.918732 6.241035 46 1 0 -0.403631 6.452333 3.719981 47 1 0 -2.170082 6.510801 3.625975 48 1 0 -1.192581 7.383743 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380456 3.412001 5.618821 3.010004 0.000000 6 N 6.194144 4.680234 5.743141 3.117281 1.348515 7 N 7.487582 4.514546 5.759476 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520608 9 N 9.329093 12.572125 13.229080 9.013391 10.429976 10 C 7.358584 5.143789 5.794796 4.235356 2.076258 11 C 6.300203 3.299491 5.625368 4.132673 1.343207 12 C 3.965940 2.906499 5.891333 2.415213 1.441611 13 C 3.993320 2.857416 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753540 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299316 17 C 1.712331 6.238650 9.477070 4.996608 5.948151 18 C 2.538659 6.272749 8.765815 4.104599 5.463183 19 C 8.172584 11.461548 12.321228 7.984616 9.424869 20 C 3.975885 7.546078 9.495910 4.779376 6.238431 21 C 4.689342 8.627295 10.862466 6.113705 7.256330 22 C 6.060636 9.843568 11.676124 6.991434 8.191955 23 C 6.749771 10.109495 11.267712 6.776659 8.243652 24 C 6.283675 9.210381 9.958324 5.604141 7.365436 25 C 4.971442 7.900722 9.000710 4.471128 6.314662 26 C 5.202102 2.364523 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526340 1.356436 4.054412 3.668097 3.342682 32 H 8.275953 6.190904 6.186509 4.912998 3.114369 33 H 6.216885 2.662088 5.861944 4.670025 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848237 37 H 4.411790 8.640065 11.384276 6.627781 7.495415 38 H 6.754909 10.700273 12.727189 8.017049 9.046893 39 H 7.106426 9.650903 9.805287 5.772688 7.688345 40 H 4.913500 7.290508 7.981946 3.597328 5.786081 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029677 44 H 3.697304 2.322255 6.405755 3.345379 2.051825 45 H 3.621530 3.890921 6.706738 2.572182 2.056183 46 H 4.225618 4.805107 5.412152 2.562962 5.210230 47 H 3.540002 4.577394 6.403264 3.901180 5.932553 48 H 4.648210 3.725873 4.679932 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798349 12.007621 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852399 0.000000 11 C 2.201777 1.317803 5.759596 11.722066 2.082169 12 C 2.438614 3.586647 3.289183 9.914121 3.466210 13 C 3.203347 4.417492 2.956322 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133743 10.287096 6.728802 16 C 4.966561 6.461945 1.301183 8.865993 6.184526 17 C 6.451666 8.094545 2.300774 7.744592 7.705971 18 C 5.729325 7.612618 1.376286 6.844229 7.034465 19 C 8.872493 11.090196 6.465631 1.159209 9.981150 20 C 6.207569 8.282582 2.455603 5.378172 7.503033 21 C 7.206903 9.241020 3.728765 4.819448 8.460186 22 C 7.951063 10.066774 4.867130 3.501042 9.159491 23 C 7.819175 10.030265 5.070981 2.586522 8.998852 24 C 6.908303 9.155495 4.228859 3.502371 8.104481 25 C 6.045070 8.245801 2.849542 4.821491 7.312964 26 C 3.636328 4.166632 4.412748 11.318213 4.269683 27 C 4.016405 4.537238 5.171993 11.535199 4.479393 28 C 4.982669 4.959587 6.514443 12.860447 5.139801 29 C 5.572320 5.073727 7.181166 13.918531 5.593801 30 C 5.301345 4.735015 6.659631 13.747453 5.421045 31 C 4.384413 4.269167 5.337222 12.509206 4.779867 32 H 2.094159 2.144465 6.873709 10.875413 1.077325 33 H 3.224622 2.146377 6.090482 12.474172 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725540 35 H 5.067364 5.871769 3.315077 10.915545 6.010555 36 H 7.338298 8.952406 3.340273 7.704739 8.571367 37 H 7.595540 9.492437 4.074237 5.620216 8.828995 38 H 8.815975 10.882598 5.825164 3.481570 9.991930 39 H 7.093732 9.352269 4.862516 3.484591 8.224044 40 H 5.512561 7.697325 2.492322 5.633413 6.774004 41 H 3.963613 4.904610 4.925248 10.761260 4.543012 42 H 6.484293 5.760041 8.249715 14.926873 6.360822 43 H 6.056520 5.208409 7.413727 14.635994 6.081444 44 H 3.281913 3.901859 3.765096 10.638825 4.106363 45 H 2.611304 4.194431 2.693097 8.934752 3.809270 46 H 5.622741 7.068571 2.925823 9.532203 6.708464 47 H 6.654618 7.842654 3.442578 10.482857 7.720389 48 H 5.887550 6.796170 4.133661 11.228723 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477731 17 C 7.056048 4.643754 4.773397 3.903998 4.683942 18 C 6.702852 4.263112 4.240455 3.656938 4.326851 19 C 10.731128 8.839311 8.886178 8.882825 9.191944 20 C 7.543386 5.242826 5.252543 4.913264 5.438678 21 C 8.524910 6.305163 6.508578 6.130835 6.726969 22 C 9.479865 7.377959 7.568578 7.321300 7.830572 23 C 9.563693 7.550760 7.589126 7.509245 7.869095 24 C 8.702483 6.692969 6.547915 6.559342 6.807018 25 C 7.656906 5.492806 5.293718 5.201152 5.506807 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009353 3.634206 2.525313 3.555683 3.569901 28 C 4.590944 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082032 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268678 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694078 4.707776 5.892531 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922110 5.584502 5.823327 4.937121 5.689495 37 H 8.696092 6.479497 6.811935 6.305566 7.012096 38 H 10.303434 8.248523 8.534341 8.253699 8.807561 39 H 9.009681 7.140839 6.878928 7.027151 7.141848 40 H 7.118764 4.990448 4.561762 4.567497 4.733078 41 H 4.512768 3.891165 2.721137 3.781800 3.657691 42 H 5.431870 6.152618 5.413148 6.115406 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738288 27 C 4.829363 7.190209 6.534546 10.544227 7.368998 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053436 8.487904 7.718812 10.087104 8.021648 33 H 5.477093 7.190430 7.022122 11.446148 8.014730 34 H 2.480548 4.225114 3.214555 7.094111 3.811795 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812466 6.928054 42 H 7.579574 9.970451 9.581588 13.930229 10.590080 43 H 6.472315 8.680227 8.600139 13.560187 9.809271 44 H 3.046100 4.663365 4.600722 9.539933 5.745621 45 H 2.628581 3.926658 3.452491 7.857413 4.313116 46 H 2.745294 4.784960 4.142600 8.473585 5.016047 47 H 2.699471 4.527522 4.395828 9.379245 5.559912 48 H 3.427649 5.714220 5.375811 10.151176 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055598 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377886 8.150413 7.057275 28 C 10.086565 11.005061 10.741862 9.496085 8.423458 29 C 10.820812 11.836201 11.701159 10.515104 9.365093 30 C 10.277853 11.387052 11.412435 10.324431 9.092505 31 C 8.921399 10.049845 10.130362 9.091865 7.832087 32 H 8.938107 9.501664 9.225496 8.337926 7.698454 33 H 8.978843 10.029899 10.219501 9.387439 8.259639 34 H 5.154791 6.032433 5.850375 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093171 8.715187 7.431274 6.435700 42 H 11.895524 12.902297 12.741570 11.536102 10.405665 43 H 10.987078 12.146548 12.256956 11.219065 9.957267 44 H 6.704992 7.876262 8.210054 7.452338 6.204457 45 H 5.303684 6.351529 6.569732 5.802723 4.636770 46 H 6.366114 7.340960 7.213167 6.059874 4.840192 47 H 6.751259 7.895273 8.042111 7.079209 5.778766 48 H 7.782361 8.869582 8.853201 7.735897 6.466307 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153506 5.153254 5.736258 6.288619 6.283292 33 H 3.376234 4.281194 4.708281 4.423120 3.540915 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875662 4.947522 4.036204 36 H 7.235177 8.258836 9.530387 9.937289 9.110481 37 H 8.322774 9.153671 10.512757 11.131992 10.466613 38 H 10.034780 10.649474 12.031935 12.830867 12.333502 39 H 8.112806 8.187435 9.485100 10.598487 10.547783 40 H 5.856726 6.111269 7.459371 8.456311 8.280002 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125042 5.452246 46 H 3.359964 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040054 3.796814 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739174 0.000000 33 H 2.919817 4.151888 0.000000 34 H 4.416840 5.368465 5.232423 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333934 8.027181 5.261097 5.198825 37 H 9.092235 9.379522 9.047708 5.700490 6.826215 38 H 10.981853 10.316937 10.832711 7.061366 8.935767 39 H 9.387659 8.350508 9.762148 4.972642 8.039953 40 H 7.076330 7.173790 7.733713 2.705602 5.586093 41 H 3.358089 5.071132 4.978623 3.152771 4.414233 42 H 3.376666 6.974629 5.196625 6.903841 5.945102 43 H 2.129151 6.963898 3.774047 6.532879 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381844 2.560852 3.053911 47 H 4.501097 8.582597 6.690337 3.847683 2.510263 48 H 3.199827 7.603749 5.766098 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846343 10.142962 7.364175 5.437885 42 H 10.992449 12.210112 13.901707 11.580872 9.477866 43 H 9.605451 11.090990 13.059179 11.496332 9.191059 44 H 5.524095 6.711357 8.681663 7.993074 5.787298 45 H 4.824064 5.490452 7.199778 6.328465 4.282853 46 H 5.802478 6.807018 8.362270 6.283862 3.965567 47 H 5.430534 6.941643 8.820984 7.491688 5.123296 48 H 6.718705 8.074662 9.859145 7.989126 5.622511 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438153 6.187993 4.650570 4.327995 47 H 4.723718 6.817597 6.074913 4.769186 4.904309 48 H 3.318257 5.105216 4.706135 4.427609 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190477269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792050197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000066 0.000003815 0.000001201 2 9 0.000002206 0.000003277 0.000001502 3 9 -0.000001409 -0.000001102 -0.000000646 4 8 -0.000000688 -0.000000817 -0.000000415 5 7 0.000003444 -0.000000834 0.000000376 6 7 0.000003242 -0.000002556 -0.000000166 7 7 0.000005321 -0.000002009 0.000000407 8 7 -0.000001139 0.000000786 0.000000037 9 7 -0.000003092 -0.000005883 -0.000002480 10 6 0.000004362 -0.000003296 -0.000000119 11 6 0.000004518 -0.000000474 0.000000820 12 6 0.000002160 0.000000370 0.000000582 13 6 0.000000320 0.000000672 0.000000259 14 6 -0.000000718 0.000002297 0.000000606 15 6 -0.000002633 0.000002569 0.000000286 16 6 -0.000000589 0.000002138 0.000000574 17 6 -0.000000412 0.000002526 0.000000723 18 6 -0.000000961 0.000000953 0.000000059 19 6 -0.000002878 -0.000004635 -0.000002202 20 6 -0.000001401 -0.000000509 -0.000000465 21 6 -0.000000987 -0.000000540 -0.000000338 22 6 -0.000001296 -0.000001953 -0.000000933 23 6 -0.000002264 -0.000003315 -0.000001491 24 6 -0.000002728 -0.000003324 -0.000001461 25 6 -0.000002260 -0.000001928 -0.000001059 26 6 0.000000362 0.000000862 0.000000362 27 6 -0.000000552 -0.000000225 -0.000000247 28 6 -0.000000570 -0.000000010 -0.000000028 29 6 0.000000446 0.000001271 0.000000477 30 6 0.000001367 0.000002403 0.000000973 31 6 0.000001267 0.000002175 0.000000995 32 1 0.000004637 -0.000004616 -0.000000540 33 1 0.000004856 0.000000753 0.000001234 34 1 -0.000000903 -0.000000831 -0.000000433 35 1 0.000000017 0.000003480 0.000001103 36 1 -0.000000230 0.000003031 0.000000918 37 1 -0.000000318 0.000000548 0.000000116 38 1 -0.000001104 -0.000001882 -0.000000846 39 1 -0.000003418 -0.000004372 -0.000002094 40 1 -0.000002617 -0.000001916 -0.000001151 41 1 -0.000001332 -0.000001252 -0.000000684 42 1 0.000000416 0.000001415 0.000000546 43 1 0.000002100 0.000003434 0.000001521 44 1 0.000002849 0.000001668 0.000001100 45 1 0.000002116 -0.000000019 0.000000429 46 1 -0.000003384 0.000001408 -0.000000238 47 1 -0.000003349 0.000003685 0.000000497 48 1 -0.000002711 0.000002760 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000028 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= 3.64D-12 DEPred=-5.84D-12 R=-6.23D-01 Trust test=-6.23D-01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.48631423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22898 0.00000 0.00000 -0.00001 -0.00001 1.22897 D6 -0.86698 -0.00000 0.00000 -0.00001 -0.00001 -0.86700 D7 -2.94914 0.00000 0.00000 -0.00001 -0.00001 -2.94916 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000035 0.000004 NO Predicted change in Energy=-1.104205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901578 8.100654 6.703101 2 9 0 -1.707127 11.025995 3.033216 3 9 0 2.316887 9.183276 -0.078982 4 8 0 1.179263 8.317517 4.484302 5 7 0 1.080593 11.284201 4.983507 6 7 0 2.361991 11.070263 5.345092 7 7 0 2.167772 13.017901 4.215788 8 7 0 -0.478477 7.325602 6.511441 9 7 0 3.572294 4.011979 12.032613 10 6 0 2.969833 12.136979 4.863557 11 6 0 0.986160 12.441971 4.309076 12 6 0 0.046459 10.312753 5.238652 13 6 0 0.063909 9.133623 4.236206 14 6 0 -1.255969 8.316076 4.393501 15 6 0 -1.256785 7.085943 3.485349 16 6 0 -1.425140 7.892686 5.822008 17 6 0 -2.169925 7.374428 8.070345 18 6 0 -0.876126 7.028275 7.795044 19 6 0 2.818162 4.523575 11.316150 20 6 0 0.069863 6.386680 8.713200 21 6 0 -0.204479 6.282017 10.080693 22 6 0 0.690276 5.670390 10.936740 23 6 0 1.888763 5.153217 10.434677 24 6 0 2.176291 5.255979 9.071153 25 6 0 1.271787 5.867319 8.223130 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219459 9.178802 1.991242 28 6 0 1.313080 9.636224 0.689985 29 6 0 0.414733 10.538081 0.151307 30 6 0 -0.614913 11.000286 0.959077 31 6 0 -0.705581 10.541019 2.257571 32 1 0 4.028954 12.287400 4.991094 33 1 0 0.050768 12.814653 3.926098 34 1 0 1.005181 7.864175 5.326165 35 1 0 -2.084650 8.969955 4.122711 36 1 0 -2.727101 7.230691 8.979661 37 1 0 -1.118524 6.693046 10.485061 38 1 0 0.472149 5.595891 11.992042 39 1 0 3.102249 4.855784 8.684564 40 1 0 1.487742 5.941867 7.167891 41 1 0 1.940013 8.476296 2.378050 42 1 0 0.523884 10.870686 -0.869986 43 1 0 -1.342554 11.711163 0.596753 44 1 0 -0.908150 10.830480 5.204915 45 1 0 0.196314 9.918711 6.241035 46 1 0 -0.403658 6.452331 3.719961 47 1 0 -2.170109 6.510816 3.625967 48 1 0 -1.192609 7.383758 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842767 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781975 0.000000 5 N 5.380489 3.411992 5.618816 3.010010 0.000000 6 N 6.194185 4.680219 5.743112 3.117277 1.348515 7 N 7.487613 4.514533 5.759482 4.810703 2.185650 8 N 2.551247 5.224992 7.395856 2.800231 4.520597 9 N 9.329093 12.572106 13.229100 9.013394 10.429942 10 C 7.358621 5.143772 5.794772 4.235359 2.076258 11 C 6.300229 3.299485 5.625387 4.132689 1.343207 12 C 3.965970 2.906497 5.891332 2.415214 1.441611 13 C 3.993333 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789683 2.436924 3.823270 15 C 3.753520 3.991396 5.465747 2.906718 5.033208 16 C 1.731891 4.204105 7.105636 2.958522 4.299321 17 C 1.712331 6.238653 9.477074 4.996617 5.948173 18 C 2.538659 6.272745 8.765822 4.104605 5.463186 19 C 8.172585 11.461531 12.321246 7.984619 9.424838 20 C 3.975885 7.546068 9.495921 4.779380 6.238421 21 C 4.689341 8.627295 10.862485 6.113722 7.256347 22 C 6.060635 9.843564 11.676145 6.991449 8.191960 23 C 6.749772 10.109480 11.267728 6.776663 8.243626 24 C 6.283677 9.210358 9.958333 5.604131 7.365383 25 C 4.971444 7.900701 9.000714 4.471115 6.314612 26 C 5.202109 2.364523 3.614915 2.348164 2.873058 27 C 6.351926 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604803 29 C 7.737246 3.611890 2.346640 4.928514 4.934594 30 C 6.828653 2.344278 3.602020 4.779490 4.376229 31 C 5.526348 1.356436 4.054412 3.668096 3.342673 32 H 8.275994 6.190884 6.186472 4.912998 3.114369 33 H 6.216902 2.662091 5.861984 4.670045 2.126249 34 H 4.149054 4.755138 5.716311 0.971883 3.437976 35 H 2.842793 2.357292 6.088781 3.348067 4.014408 36 H 2.443358 7.127754 10.550516 6.053851 6.848264 37 H 4.411787 8.640075 11.384300 6.627808 7.495460 38 H 6.754907 10.700273 12.727215 8.017070 9.046913 39 H 7.106428 9.650872 9.805290 5.772666 7.688268 40 H 4.913504 7.290479 7.981941 3.597294 5.786004 41 H 6.502936 4.497981 2.584348 2.245050 3.925728 42 H 8.761194 4.498501 2.586097 5.967964 5.894430 43 H 7.263182 2.557092 4.498704 5.743642 5.029666 44 H 3.697332 2.322255 6.405756 3.345379 2.051825 45 H 3.621570 3.890921 6.706736 2.572182 2.056184 46 H 4.225600 4.805107 5.412152 2.562961 5.210232 47 H 3.539970 4.577396 6.403266 3.901179 5.932553 48 H 4.648191 3.725873 4.679935 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683930 0.000000 9 N 9.798324 12.007584 7.607376 0.000000 10 C 1.318799 1.356072 6.144568 10.852371 0.000000 11 C 2.201777 1.317803 5.759584 11.722025 2.082169 12 C 2.438614 3.586648 3.289168 9.914090 3.466210 13 C 3.203339 4.417496 2.956318 9.966141 4.225886 14 C 4.645503 5.818998 2.463981 10.009666 5.716437 15 C 5.694646 6.888342 3.133758 10.287127 6.728798 16 C 4.966569 6.461949 1.301183 8.865995 6.184532 17 C 6.451702 8.094567 2.300774 7.744592 7.706004 18 C 5.729339 7.612621 1.376286 6.844230 7.034477 19 C 8.872471 11.090163 6.465632 1.159209 9.981126 20 C 6.207572 8.282573 2.455604 5.378172 7.503033 21 C 7.206940 9.241040 3.728767 4.819448 8.460222 22 C 7.951087 10.066782 4.867132 3.501042 9.159515 23 C 7.819160 10.030238 5.070982 2.586522 8.998835 24 C 6.908249 9.155439 4.228859 3.502372 8.104426 25 C 6.045020 8.245750 2.849542 4.821491 7.312915 26 C 3.636309 4.166634 4.412747 11.318211 4.269669 27 C 4.016381 4.537244 5.171996 11.535208 4.479377 28 C 4.982640 4.959589 6.514446 12.860459 5.139777 29 C 5.572291 5.073722 7.181167 13.918536 5.593774 30 C 5.301319 4.735005 6.659630 13.747448 5.421018 31 C 4.384391 4.269159 5.337219 12.509198 4.779845 32 H 2.094159 2.144465 6.873705 10.875390 1.077325 33 H 3.224622 2.146377 6.090466 12.474125 3.139906 34 H 3.481421 5.398652 1.973875 8.148983 4.725539 35 H 5.067359 5.871765 3.315075 10.915544 6.010549 36 H 7.338341 8.952433 3.340273 7.704739 8.571407 37 H 7.595610 9.492487 4.074241 5.620214 8.829064 38 H 8.816019 10.882623 5.825167 3.481568 9.991974 39 H 7.093645 9.352184 4.862516 3.484592 8.223954 40 H 5.512472 7.697246 2.492321 5.633413 6.773917 41 H 3.963593 4.904623 4.925253 10.761276 4.543002 42 H 6.484263 5.760035 8.249716 14.926880 6.360793 43 H 6.056495 5.208394 7.413725 14.635985 6.081416 44 H 3.281915 3.901856 3.765076 10.638787 4.106363 45 H 2.611311 4.194431 2.693079 8.934713 3.809274 46 H 5.622736 7.068578 2.925844 9.532245 6.708463 47 H 6.654614 7.842656 3.442595 10.482895 7.720385 48 H 5.887538 6.796172 4.133674 11.228756 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435262 1.547756 0.000000 14 C 4.696517 2.529292 1.560513 0.000000 15 C 5.864841 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891822 2.504387 1.499503 2.477731 17 C 7.056062 4.643770 4.773405 3.903998 4.683934 18 C 6.702848 4.263109 4.240457 3.656939 4.326858 19 C 10.731090 8.839282 8.886172 8.882830 9.191973 20 C 7.543371 5.242812 5.252542 4.913267 5.438693 21 C 8.524917 6.305170 6.508588 6.130839 6.726977 22 C 9.479862 7.377957 7.568584 7.321305 7.830586 23 C 9.563661 7.550734 7.589122 7.509249 7.869121 24 C 8.702428 6.692923 6.547899 6.559346 6.807054 25 C 7.656856 5.492761 5.293701 5.201156 5.506841 26 C 3.283861 2.527461 1.516873 2.516005 3.004835 27 C 4.009371 3.634205 2.525313 3.555684 3.569902 28 C 4.590960 4.769947 3.793247 4.696683 4.574079 29 C 4.608510 5.105632 4.333819 5.071958 5.082034 30 C 3.983012 4.384618 3.832076 4.405814 4.702779 31 C 3.268682 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122280 6.637690 7.567130 33 H 1.077275 2.825299 3.694093 4.707782 5.892544 34 H 4.689461 2.631035 1.919766 2.487343 3.018401 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922127 5.584522 5.823336 4.937119 5.689485 37 H 8.696126 6.479527 6.811956 6.305571 7.012094 38 H 10.303445 8.248532 8.534353 8.253703 8.807570 39 H 9.009603 7.140776 6.878903 7.027155 7.141892 40 H 7.118690 4.990381 4.561730 4.567500 4.733124 41 H 4.512790 3.891165 2.721138 3.781800 3.657692 42 H 5.431881 6.152616 5.413148 6.115407 6.038543 43 H 4.442784 5.043028 4.676267 5.094056 5.453806 44 H 2.643452 1.086488 2.182342 2.664882 4.135216 45 H 3.274624 1.087427 2.157135 2.844458 4.210686 46 H 6.176928 4.172755 2.770280 2.157229 1.088271 47 H 6.753316 4.687073 3.498906 2.164192 1.088442 48 H 5.815904 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708750 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709945 1.398044 26 C 3.835227 6.192208 5.724859 10.265297 6.738288 27 C 4.829365 7.190214 6.534551 10.544235 7.369005 28 C 6.072514 8.468574 7.878825 11.887802 8.745118 29 C 6.522277 8.910686 8.509510 12.907535 9.521505 30 C 5.827670 8.132345 7.910470 12.688686 9.048795 31 C 4.498516 6.779377 6.559883 11.431722 7.715892 32 H 7.053444 8.487943 7.718830 10.087086 8.021655 33 H 5.477091 7.190432 7.022110 11.446104 8.014707 34 H 2.480552 4.225124 3.214562 7.094112 3.811799 35 H 2.117326 4.258732 4.326278 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720401 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850330 7.106893 6.274650 9.812481 6.928065 42 H 7.579575 9.970454 9.581591 13.930235 10.590084 43 H 6.472315 8.680229 8.600138 13.560178 9.809268 44 H 3.046098 4.663374 4.600712 9.539897 5.745600 45 H 2.628588 3.926683 3.452490 7.857377 4.313099 46 H 2.745296 4.784955 4.142612 8.473624 5.016070 47 H 2.699470 4.527507 4.395834 9.379280 5.559930 48 H 3.427649 5.714213 5.375818 10.151206 6.475864 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015843 9.055606 9.005370 7.893677 6.682481 27 C 8.709661 9.623457 9.377895 8.150411 7.057272 28 C 10.086580 11.005077 10.741871 9.496086 8.423457 29 C 10.820823 11.836212 11.701164 10.515100 9.365089 30 C 10.277860 11.387057 11.412432 10.324420 9.092494 31 C 8.921404 10.049847 10.130356 9.091850 7.832072 32 H 8.938154 9.501699 9.225485 8.337872 7.698406 33 H 8.978838 10.029884 10.219463 9.387384 8.259589 34 H 5.154808 6.032447 5.850377 4.711594 3.528586 35 H 6.801295 8.063395 8.378331 7.512411 6.140477 36 H 2.911336 4.235937 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291226 9.093192 8.715201 7.431278 6.435701 42 H 11.895536 12.902308 12.741576 11.536101 10.405662 43 H 10.987081 12.146550 12.256950 11.219051 9.957254 44 H 6.704989 7.876250 8.210021 7.452290 6.204411 45 H 5.303692 6.351526 6.569700 5.802667 4.636714 46 H 6.366128 7.340982 7.213203 6.059921 4.840236 47 H 6.751262 7.895285 8.042143 7.079256 5.778810 48 H 7.782370 8.869598 8.853228 7.735933 6.466339 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153486 5.153228 5.736223 6.288581 6.283258 33 H 3.376260 4.281228 4.708319 4.423154 3.540942 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235183 8.258842 9.530392 9.937292 9.110485 37 H 8.322793 9.153694 10.512778 11.132010 10.466628 38 H 10.034793 10.649494 12.031955 12.830882 12.333511 39 H 8.112787 8.187426 9.485095 10.598477 10.547765 40 H 5.856704 6.111254 7.459360 8.456299 8.279984 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612987 5.524561 5.913843 5.448511 48 H 2.664249 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739148 0.000000 33 H 2.919839 4.151888 0.000000 34 H 4.416840 5.368463 5.232430 0.000000 35 H 2.801575 7.009685 4.402314 3.495441 0.000000 36 H 7.760883 9.333983 8.027184 5.261109 5.198821 37 H 9.092250 9.379605 9.047724 5.700515 6.826215 38 H 10.981861 10.316996 10.832706 7.061384 8.935765 39 H 9.387636 8.350414 9.762076 4.972620 8.039952 40 H 7.076307 7.173701 7.733647 2.705566 5.586092 41 H 3.358089 5.071113 4.978658 3.152774 4.414233 42 H 3.376667 6.974587 5.196659 6.903843 5.945103 43 H 2.129151 6.963863 3.774066 6.532879 4.527395 44 H 2.968444 5.152022 2.547909 3.531926 2.452931 45 H 4.131425 4.675700 3.710336 2.390057 3.254264 46 H 4.352828 7.437194 6.381860 2.560863 3.053911 47 H 4.501099 8.582592 6.690346 3.847691 2.510263 48 H 3.199828 7.603735 5.766116 3.659110 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267777 0.000000 38 H 4.688520 2.450506 0.000000 39 H 6.301475 4.942899 4.290057 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180144 8.846370 10.142988 7.364172 5.437873 42 H 10.992452 12.210130 13.901723 11.580865 9.477856 43 H 9.605453 11.091001 13.059184 11.496311 9.191039 44 H 5.524107 6.711375 8.681661 7.993012 5.787237 45 H 4.824093 5.490489 7.199787 6.328390 4.282772 46 H 5.802471 6.807022 8.362287 6.283918 3.965626 47 H 5.430515 6.941629 8.820988 7.491749 5.123359 48 H 6.718694 8.074662 9.859156 7.989170 5.622554 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650568 4.327998 47 H 4.723719 6.817599 6.074915 4.769184 4.904313 48 H 3.318259 5.105218 4.706136 4.427607 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191129114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792702074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000014 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000077 0.000003984 0.000001295 2 9 0.000002231 0.000003241 0.000001487 3 9 -0.000001496 -0.000001074 -0.000000590 4 8 -0.000000566 -0.000000831 -0.000000365 5 7 0.000003017 -0.000000906 0.000000738 6 7 0.000003241 -0.000002665 -0.000000388 7 7 0.000005141 -0.000002087 0.000000600 8 7 -0.000001005 0.000000788 -0.000000079 9 7 -0.000003082 -0.000005910 -0.000002523 10 6 0.000004459 -0.000002955 -0.000000109 11 6 0.000004750 -0.000000816 0.000000339 12 6 0.000002312 0.000000651 0.000000646 13 6 0.000000186 0.000000628 0.000000365 14 6 -0.000000606 0.000002426 0.000000601 15 6 -0.000002739 0.000002528 0.000000224 16 6 -0.000000933 0.000002113 0.000000547 17 6 -0.000000480 0.000002468 0.000000725 18 6 -0.000000996 0.000001011 0.000000200 19 6 -0.000002811 -0.000004664 -0.000002048 20 6 -0.000001464 -0.000000500 -0.000000428 21 6 -0.000000987 -0.000000500 -0.000000251 22 6 -0.000001577 -0.000001812 -0.000000883 23 6 -0.000002164 -0.000003376 -0.000001458 24 6 -0.000002776 -0.000003277 -0.000001743 25 6 -0.000002150 -0.000002019 -0.000001138 26 6 0.000000355 0.000000897 0.000000312 27 6 -0.000000616 -0.000000272 -0.000000060 28 6 -0.000000380 -0.000000023 -0.000000367 29 6 0.000000401 0.000001293 0.000000542 30 6 0.000001266 0.000002412 0.000001174 31 6 0.000001282 0.000002172 0.000000806 32 1 0.000004657 -0.000004654 -0.000000498 33 1 0.000004944 0.000000846 0.000001264 34 1 -0.000000916 -0.000000818 -0.000000487 35 1 0.000000040 0.000003406 0.000001097 36 1 -0.000000216 0.000002960 0.000000914 37 1 -0.000000264 0.000000561 0.000000110 38 1 -0.000001097 -0.000001870 -0.000000797 39 1 -0.000003365 -0.000004423 -0.000002111 40 1 -0.000002619 -0.000001941 -0.000001156 41 1 -0.000001330 -0.000001242 -0.000000628 42 1 0.000000452 0.000001406 0.000000509 43 1 0.000002109 0.000003416 0.000001521 44 1 0.000002894 0.000001634 0.000001144 45 1 0.000002110 -0.000000069 0.000000397 46 1 -0.000003336 0.000001408 -0.000000238 47 1 -0.000003285 0.000003743 0.000000507 48 1 -0.000002668 0.000002716 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000002043 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 0.000000055 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= 6.23D-11 DEPred=-1.10D-11 R=-5.64D+00 Trust test=-5.64D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.05319097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34100 0.65900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -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 0.000022 0.000004 NO Predicted change in Energy=-2.313660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100680 6.703112 2 9 0 -1.707135 11.025985 3.033203 3 9 0 2.316900 9.183276 -0.078972 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080580 11.284214 4.983508 6 7 0 2.361973 11.070287 5.345115 7 7 0 2.167761 13.017910 4.215784 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572288 4.011944 12.032595 10 6 0 2.969817 12.137000 4.863576 11 6 0 0.986151 12.441974 4.309060 12 6 0 0.046447 10.312764 5.238650 13 6 0 0.063908 9.133630 4.236209 14 6 0 -1.255965 8.316076 4.393502 15 6 0 -1.256770 7.085938 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169916 7.374450 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818158 4.523548 11.316136 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204462 6.282038 10.080697 22 6 0 0.690291 5.670403 10.936740 23 6 0 1.888761 5.153198 10.434668 24 6 0 2.176274 5.255939 9.071139 25 6 0 1.271773 5.867288 8.223120 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313088 9.636221 0.689989 29 6 0 0.414738 10.538071 0.151304 30 6 0 -0.614915 11.000273 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028935 12.287429 4.991129 33 1 0 0.050763 12.814646 3.926064 34 1 0 1.005182 7.864186 5.326173 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727089 7.230720 8.979673 37 1 0 -1.118493 6.693092 10.485071 38 1 0 0.472176 5.595921 11.992045 39 1 0 3.102219 4.855721 8.684543 40 1 0 1.487716 5.941820 7.167878 41 1 0 1.940022 8.476307 2.378063 42 1 0 0.523890 10.870671 -0.869990 43 1 0 -1.342559 11.711143 0.596738 44 1 0 -0.908164 10.830486 5.204906 45 1 0 0.196297 9.918725 6.241035 46 1 0 -0.403640 6.452333 3.719975 47 1 0 -2.170091 6.510806 3.625973 48 1 0 -1.192591 7.383748 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380467 3.411997 5.618819 3.010006 0.000000 6 N 6.194158 4.680229 5.743131 3.117280 1.348515 7 N 7.487593 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395852 2.800231 4.520604 9 N 9.329093 12.572118 13.229086 9.013391 10.429964 10 C 7.358596 5.143783 5.794788 4.235357 2.076258 11 C 6.300212 3.299489 5.625374 4.132678 1.343207 12 C 3.965950 2.906498 5.891333 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753534 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238651 9.477071 4.996611 5.948159 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172584 11.461542 12.321234 7.984616 9.424859 20 C 3.975885 7.546075 9.495914 4.779377 6.238428 21 C 4.689342 8.627296 10.862473 6.113711 7.256337 22 C 6.060636 9.843567 11.676131 6.991439 8.191958 23 C 6.749772 10.109490 11.267717 6.776660 8.243643 24 C 6.283676 9.210373 9.958326 5.604137 7.365417 25 C 4.971442 7.900715 9.000711 4.471123 6.314644 26 C 5.202104 2.364523 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356436 4.054412 3.668097 3.342679 32 H 8.275967 6.190898 6.186498 4.912998 3.114369 33 H 6.216891 2.662089 5.861957 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014410 36 H 2.443359 7.127752 10.550513 6.053845 6.848246 37 H 4.411789 8.640070 11.384285 6.627791 7.495433 38 H 6.754908 10.700274 12.727198 8.017057 9.046902 39 H 7.106427 9.650891 9.805287 5.772679 7.688317 40 H 4.913502 7.290497 7.981943 3.597315 5.786053 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894435 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697313 2.322255 6.405755 3.345379 2.051825 45 H 3.621543 3.890921 6.706737 2.572182 2.056183 46 H 4.225612 4.805107 5.412151 2.562962 5.210230 47 H 3.539992 4.577395 6.403265 3.901180 5.932553 48 H 4.648204 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683937 0.000000 9 N 9.798340 12.007608 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852389 0.000000 11 C 2.201777 1.317803 5.759592 11.722052 2.082169 12 C 2.438614 3.586648 3.289178 9.914110 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694650 6.888340 3.133747 10.287106 6.728801 16 C 4.966564 6.461946 1.301183 8.865993 6.184528 17 C 6.451679 8.094553 2.300774 7.744592 7.705982 18 C 5.729330 7.612620 1.376286 6.844229 7.034470 19 C 8.872485 11.090185 6.465631 1.159209 9.981141 20 C 6.207570 8.282579 2.455603 5.378172 7.503033 21 C 7.206917 9.241029 3.728766 4.819448 8.460200 22 C 7.951072 10.066778 4.867131 3.501042 9.159500 23 C 7.819170 10.030256 5.070981 2.586522 8.998846 24 C 6.908283 9.155475 4.228859 3.502371 8.104461 25 C 6.045052 8.245782 2.849542 4.821491 7.312946 26 C 3.636322 4.166632 4.412748 11.318212 4.269679 27 C 4.016397 4.537240 5.171994 11.535202 4.479388 28 C 4.982659 4.959587 6.514444 12.860450 5.139793 29 C 5.572311 5.073725 7.181166 13.918532 5.593792 30 C 5.301336 4.735012 6.659631 13.747451 5.421036 31 C 4.384406 4.269164 5.337221 12.509203 4.779860 32 H 2.094159 2.144465 6.873708 10.875405 1.077325 33 H 3.224622 2.146377 6.090477 12.474156 3.139906 34 H 3.481425 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871767 3.315076 10.915544 6.010553 36 H 7.338313 8.952416 3.340273 7.704739 8.571381 37 H 7.595566 9.492457 4.074239 5.620215 8.829021 38 H 8.815991 10.882608 5.825165 3.481569 9.991947 39 H 7.093700 9.352238 4.862516 3.484591 8.224011 40 H 5.512528 7.697296 2.492322 5.633413 6.773972 41 H 3.963606 4.904614 4.925250 10.761265 4.543010 42 H 6.484283 5.760039 8.249715 14.926874 6.360813 43 H 6.056511 5.208404 7.413726 14.635990 6.081435 44 H 3.281914 3.901858 3.765089 10.638812 4.106363 45 H 2.611306 4.194431 2.693091 8.934738 3.809271 46 H 5.622739 7.068573 2.925830 9.532217 6.708464 47 H 6.654617 7.842655 3.442583 10.482869 7.720388 48 H 5.887546 6.796171 4.133665 11.228734 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056053 4.643760 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731115 8.839301 8.886175 8.882826 9.191953 20 C 7.543381 5.242822 5.252543 4.913265 5.438683 21 C 8.524914 6.305167 6.508582 6.130836 6.726971 22 C 9.479865 7.377959 7.568580 7.321302 7.830576 23 C 9.563682 7.550751 7.589124 7.509246 7.869104 24 C 8.702464 6.692952 6.547909 6.559343 6.807031 25 C 7.656888 5.492790 5.293712 5.201153 5.506819 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555683 3.569901 28 C 4.590949 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689458 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922116 5.584509 5.823330 4.937120 5.689492 37 H 8.696107 6.479510 6.811943 6.305568 7.012095 38 H 10.303440 8.248527 8.534346 8.253700 8.807564 39 H 9.009652 7.140816 6.878918 7.027152 7.141863 40 H 7.118736 4.990424 4.561750 4.567498 4.733094 41 H 4.512775 3.891165 2.721138 3.781800 3.657691 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487917 7.718818 10.087098 8.021651 33 H 5.477092 7.190431 7.022119 11.446133 8.014723 34 H 2.480549 4.225118 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667641 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560183 9.809270 44 H 3.046099 4.663368 4.600718 9.539921 5.745614 45 H 2.628583 3.926667 3.452491 7.857400 4.313111 46 H 2.745295 4.784958 4.142604 8.473598 5.016055 47 H 2.699471 4.527516 4.395830 9.379256 5.559918 48 H 3.427649 5.714218 5.375813 10.151186 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005371 7.893683 6.682488 27 C 8.709651 9.623447 9.377889 8.150411 7.057273 28 C 10.086570 11.005067 10.741864 9.496085 8.423457 29 C 10.820816 11.836205 11.701161 10.515102 9.365091 30 C 10.277856 11.387054 11.412434 10.324427 9.092501 31 C 8.921401 10.049846 10.130360 9.091859 7.832081 32 H 8.938125 9.501677 9.225492 8.337906 7.698436 33 H 8.978843 10.029895 10.219489 9.387420 8.259621 34 H 5.154797 6.032438 5.850375 4.711600 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715191 7.431275 6.435700 42 H 11.895529 12.902301 12.741572 11.536101 10.405663 43 H 10.987080 12.146549 12.256954 11.219060 9.957262 44 H 6.704992 7.876259 8.210043 7.452321 6.204440 45 H 5.303688 6.351529 6.569721 5.802703 4.636750 46 H 6.366118 7.340967 7.213179 6.059890 4.840207 47 H 6.751259 7.895276 8.042121 7.079224 5.778781 48 H 7.782364 8.869587 8.853210 7.735909 6.466318 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153246 5.736247 6.288607 6.283281 33 H 3.376242 4.281205 4.708293 4.423130 3.540923 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322781 9.153679 10.512765 11.131999 10.466620 38 H 10.034785 10.649481 12.031942 12.830873 12.333506 39 H 8.112798 8.187431 9.485097 10.598482 10.547775 40 H 5.856717 6.111262 7.459366 8.456306 8.279995 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739166 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368464 5.232425 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333951 8.027182 5.261101 5.198824 37 H 9.092242 9.379553 9.047716 5.700499 6.826216 38 H 10.981857 10.316959 10.832712 7.061372 8.935766 39 H 9.387650 8.350473 9.762121 4.972633 8.039953 40 H 7.076321 7.173757 7.733688 2.705589 5.586092 41 H 3.358089 5.071126 4.978634 3.152772 4.414233 42 H 3.376666 6.974616 5.196636 6.903842 5.945102 43 H 2.129151 6.963887 3.774052 6.532879 4.527394 44 H 2.968444 5.152021 2.547915 3.531931 2.452933 45 H 4.131426 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437197 6.381848 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510263 48 H 3.199828 7.603745 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846353 10.142971 7.364173 5.437879 42 H 10.992450 12.210119 13.901713 11.580869 9.477861 43 H 9.605452 11.090995 13.059182 11.496324 9.191051 44 H 5.524099 6.711365 8.681663 7.993052 5.787276 45 H 4.824074 5.490467 7.199782 6.328438 4.282823 46 H 5.802475 6.807019 8.362275 6.283881 3.965588 47 H 5.430527 6.941637 8.820984 7.491709 5.123318 48 H 6.718701 8.074662 9.859149 7.989141 5.622526 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904310 48 H 3.318257 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190846563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792419497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000011 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3094 1577. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000003856 0.000001227 2 9 0.000002186 0.000003277 0.000001518 3 9 -0.000001468 -0.000001082 -0.000000604 4 8 -0.000000648 -0.000000832 -0.000000405 5 7 0.000003414 -0.000000889 0.000000488 6 7 0.000003286 -0.000002558 -0.000000227 7 7 0.000005278 -0.000002016 0.000000465 8 7 -0.000001122 0.000000764 0.000000143 9 7 -0.000003150 -0.000005841 -0.000002543 10 6 0.000004340 -0.000003296 -0.000000119 11 6 0.000004551 -0.000000468 0.000000691 12 6 0.000002197 0.000000436 0.000000592 13 6 0.000000294 0.000000613 0.000000327 14 6 -0.000000691 0.000002330 0.000000558 15 6 -0.000002654 0.000002557 0.000000277 16 6 -0.000000587 0.000002117 0.000000622 17 6 -0.000000365 0.000002499 0.000000733 18 6 -0.000000902 0.000000968 -0.000000024 19 6 -0.000002523 -0.000004879 -0.000001847 20 6 -0.000001438 -0.000000505 -0.000000449 21 6 -0.000001025 -0.000000495 -0.000000449 22 6 -0.000001590 -0.000001827 -0.000000841 23 6 -0.000002322 -0.000003268 -0.000001582 24 6 -0.000002707 -0.000003267 -0.000001782 25 6 -0.000002343 -0.000001886 -0.000001089 26 6 0.000000391 0.000000830 0.000000380 27 6 -0.000000519 -0.000000254 -0.000000265 28 6 -0.000000516 -0.000000009 -0.000000127 29 6 0.000000446 0.000001255 0.000000517 30 6 0.000001371 0.000002413 0.000000959 31 6 0.000001212 0.000002240 0.000000927 32 1 0.000004641 -0.000004628 -0.000000537 33 1 0.000004853 0.000000787 0.000001240 34 1 -0.000000920 -0.000000819 -0.000000450 35 1 0.000000005 0.000003481 0.000001093 36 1 -0.000000228 0.000003009 0.000000906 37 1 -0.000000287 0.000000526 0.000000119 38 1 -0.000001090 -0.000001910 -0.000000777 39 1 -0.000003352 -0.000004400 -0.000002082 40 1 -0.000002609 -0.000001922 -0.000001115 41 1 -0.000001339 -0.000001254 -0.000000660 42 1 0.000000423 0.000001412 0.000000548 43 1 0.000002105 0.000003431 0.000001531 44 1 0.000002828 0.000001676 0.000001108 45 1 0.000002113 -0.000000039 0.000000428 46 1 -0.000003368 0.000001406 -0.000000235 47 1 -0.000003341 0.000003701 0.000000503 48 1 -0.000002698 0.000002758 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000043 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= -2.64D-11 DEPred=-2.31D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.92105975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59780 0.40220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 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D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.243132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100670 6.703108 2 9 0 -1.707132 11.025990 3.033208 3 9 0 2.316894 9.183274 -0.078976 4 8 0 1.179265 8.317527 4.484308 5 7 0 1.080585 11.284209 4.983507 6 7 0 2.361981 11.070278 5.345105 7 7 0 2.167766 13.017906 4.215784 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572291 4.011957 12.032602 10 6 0 2.969824 12.136992 4.863568 11 6 0 0.986155 12.441972 4.309065 12 6 0 0.046452 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236209 14 6 0 -1.255967 8.316077 4.393502 15 6 0 -1.256776 7.085941 3.485353 16 6 0 -1.425140 7.892690 5.822010 17 6 0 -2.169920 7.374440 8.070350 18 6 0 -0.876124 7.028280 7.795046 19 6 0 2.818160 4.523559 11.316141 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204470 6.282027 10.080695 22 6 0 0.690284 5.670395 10.936740 23 6 0 1.888762 5.153206 10.434671 24 6 0 2.176282 5.255957 9.071144 25 6 0 1.271779 5.867302 8.223124 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219462 9.178803 1.991246 28 6 0 1.313084 9.636221 0.689988 29 6 0 0.414736 10.538074 0.151305 30 6 0 -0.614914 11.000278 0.959072 31 6 0 -0.705583 10.541015 2.257566 32 1 0 4.028943 12.287417 4.991114 33 1 0 0.050766 12.814649 3.926076 34 1 0 1.005181 7.864182 5.326170 35 1 0 -2.084650 8.969951 4.122708 36 1 0 -2.727094 7.230707 8.979668 37 1 0 -1.118507 6.693070 10.485067 38 1 0 0.472164 5.595905 11.992043 39 1 0 3.102233 4.855749 8.684552 40 1 0 1.487728 5.941842 7.167884 41 1 0 1.940018 8.476302 2.378058 42 1 0 0.523888 10.870676 -0.869989 43 1 0 -1.342557 11.711151 0.596744 44 1 0 -0.908158 10.830484 5.204910 45 1 0 0.196305 9.918720 6.241035 46 1 0 -0.403647 6.452333 3.719970 47 1 0 -2.170099 6.510810 3.625971 48 1 0 -1.192599 7.383752 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380477 3.411995 5.618818 3.010007 0.000000 6 N 6.194169 4.680225 5.743123 3.117279 1.348515 7 N 7.487602 4.514537 5.759479 4.810697 2.185650 8 N 2.551247 5.224996 7.395854 2.800231 4.520602 9 N 9.329093 12.572114 13.229091 9.013392 10.429956 10 C 7.358607 5.143778 5.794782 4.235358 2.076258 11 C 6.300220 3.299486 5.625379 4.132681 1.343207 12 C 3.965958 2.906498 5.891332 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753528 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238653 9.477072 4.996613 5.948166 18 C 2.538659 6.272747 8.765819 4.104603 5.463186 19 C 8.172585 11.461538 12.321238 7.984617 9.424851 20 C 3.975885 7.546073 9.495916 4.779378 6.238426 21 C 4.689341 8.627297 10.862478 6.113716 7.256343 22 C 6.060636 9.843567 11.676137 6.991443 8.191961 23 C 6.749772 10.109486 11.267720 6.776661 8.243637 24 C 6.283677 9.210367 9.958328 5.604134 7.365402 25 C 4.971443 7.900709 9.000711 4.471119 6.314630 26 C 5.202107 2.364524 3.614915 2.348165 2.873059 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828652 2.344278 3.602020 4.779490 4.376233 31 C 5.526345 1.356437 4.054412 3.668097 3.342677 32 H 8.275978 6.190892 6.186488 4.912998 3.114369 33 H 6.216897 2.662089 5.861967 4.670037 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127754 10.550514 6.053848 6.848255 37 H 4.411788 8.640074 11.384291 6.627799 7.495447 38 H 6.754908 10.700275 12.727205 8.017063 9.046909 39 H 7.106427 9.650883 9.805286 5.772673 7.688295 40 H 4.913503 7.290489 7.981940 3.597305 5.786031 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894433 43 H 7.263180 2.557092 4.498704 5.743642 5.029670 44 H 3.697321 2.322255 6.405756 3.345379 2.051825 45 H 3.621555 3.890922 6.706737 2.572182 2.056183 46 H 4.225608 4.805107 5.412150 2.562961 5.210230 47 H 3.539983 4.577396 6.403265 3.901179 5.932553 48 H 4.648199 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683934 0.000000 9 N 9.798334 12.007599 7.607376 0.000000 10 C 1.318799 1.356072 6.144571 10.852382 0.000000 11 C 2.201777 1.317803 5.759589 11.722042 2.082169 12 C 2.438614 3.586648 3.289174 9.914102 3.466210 13 C 3.203343 4.417494 2.956320 9.966143 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888340 3.133751 10.287114 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451690 8.094560 2.300774 7.744593 7.705992 18 C 5.729335 7.612621 1.376286 6.844230 7.034474 19 C 8.872480 11.090177 6.465632 1.159209 9.981136 20 C 6.207572 8.282578 2.455603 5.378172 7.503034 21 C 7.206929 9.241036 3.728766 4.819448 8.460211 22 C 7.951081 10.066782 4.867132 3.501042 9.159508 23 C 7.819167 10.030250 5.070982 2.586522 8.998842 24 C 6.908269 9.155460 4.228859 3.502372 8.104446 25 C 6.045038 8.245768 2.849542 4.821491 7.312933 26 C 3.636316 4.166633 4.412747 11.318211 4.269675 27 C 4.016391 4.537241 5.171995 11.535204 4.479384 28 C 4.982652 4.959588 6.514444 12.860453 5.139787 29 C 5.572302 5.073723 7.181166 13.918533 5.593785 30 C 5.301329 4.735008 6.659630 13.747450 5.421029 31 C 4.384400 4.269161 5.337220 12.509201 4.779854 32 H 2.094159 2.144465 6.873707 10.875400 1.077325 33 H 3.224622 2.146377 6.090473 12.474144 3.139906 34 H 3.481424 5.398651 1.973875 8.148982 4.725540 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338326 8.952424 3.340273 7.704739 8.571393 37 H 7.595587 9.492473 4.074240 5.620215 8.829042 38 H 8.816006 10.882618 5.825166 3.481569 9.991961 39 H 7.093676 9.352214 4.862516 3.484592 8.223986 40 H 5.512503 7.697274 2.492321 5.633413 6.773948 41 H 3.963601 4.904618 4.925251 10.761269 4.543007 42 H 6.484275 5.760037 8.249716 14.926876 6.360804 43 H 6.056504 5.208399 7.413726 14.635988 6.081427 44 H 3.281914 3.901857 3.765084 10.638802 4.106363 45 H 2.611308 4.194431 2.693087 8.934728 3.809272 46 H 5.622737 7.068574 2.925835 9.532228 6.708463 47 H 6.654615 7.842655 3.442587 10.482878 7.720386 48 H 5.887543 6.796171 4.133669 11.228742 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056058 4.643765 4.773402 3.903998 4.683936 18 C 6.702851 4.263111 4.240456 3.656938 4.326854 19 C 10.731106 8.839294 8.886174 8.882828 9.191961 20 C 7.543378 5.242818 5.252542 4.913266 5.438687 21 C 8.524918 6.305170 6.508585 6.130837 6.726973 22 C 9.479866 7.377960 7.568582 7.321303 7.830579 23 C 9.563675 7.550744 7.589123 7.509247 7.869110 24 C 8.702449 6.692940 6.547904 6.559344 6.807040 25 C 7.656874 5.492778 5.293707 5.201154 5.506827 26 C 3.283855 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634206 2.525313 3.555683 3.569901 28 C 4.590952 4.769948 3.793247 4.696683 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825300 3.694087 4.707780 5.892538 34 H 4.689459 2.631037 1.919766 2.487342 3.018397 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922123 5.584516 5.823333 4.937120 5.689489 37 H 8.696118 6.479519 6.811949 6.305569 7.012093 38 H 10.303445 8.248531 8.534350 8.253702 8.807566 39 H 9.009631 7.140798 6.878911 7.027153 7.141875 40 H 7.118716 4.990405 4.561740 4.567498 4.733106 41 H 4.512780 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442783 5.043029 4.676267 5.094056 5.453806 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210685 46 H 6.176922 4.172755 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369002 28 C 6.072514 8.468573 7.878822 11.887797 8.745115 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688687 9.048795 31 C 4.498516 6.779376 6.559883 11.431725 7.715894 32 H 7.053441 8.487929 7.718824 10.087094 8.021654 33 H 5.477092 7.190433 7.022116 11.446122 8.014718 34 H 2.480550 4.225120 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812474 6.928060 42 H 7.579575 9.970453 9.581590 13.930232 10.590083 43 H 6.472315 8.680229 8.600139 13.560182 9.809270 44 H 3.046099 4.663371 4.600716 9.539911 5.745609 45 H 2.628586 3.926674 3.452491 7.857391 4.313107 46 H 2.745295 4.784957 4.142607 8.473608 5.016060 47 H 2.699470 4.527512 4.395830 9.379265 5.559922 48 H 3.427649 5.714215 5.375815 10.151194 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893680 6.682485 27 C 8.709655 9.623452 9.377891 8.150410 7.057272 28 C 10.086574 11.005071 10.741867 9.496084 8.423456 29 C 10.820820 11.836208 11.701161 10.515100 9.365089 30 C 10.277858 11.387056 11.412433 10.324423 9.092497 31 C 8.921403 10.049847 10.130358 9.091855 7.832077 32 H 8.938139 9.501689 9.225490 8.337891 7.698423 33 H 8.978843 10.029893 10.219479 9.387405 8.259608 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235938 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291218 9.093183 8.715195 7.431275 6.435699 42 H 11.895532 12.902304 12.741573 11.536100 10.405662 43 H 10.987081 12.146550 12.256952 11.219056 9.957258 44 H 6.704992 7.876256 8.210034 7.452308 6.204428 45 H 5.303692 6.351529 6.569713 5.802688 4.636735 46 H 6.366122 7.340973 7.213188 6.059902 4.840218 47 H 6.751259 7.895278 8.042129 7.079236 5.778792 48 H 7.782366 8.869591 8.853217 7.735918 6.466326 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153495 5.153239 5.736237 6.288596 6.283271 33 H 3.376249 4.281214 4.708303 4.423139 3.540930 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322787 9.153686 10.512771 11.132004 10.466624 38 H 10.034789 10.649487 12.031948 12.830877 12.333509 39 H 8.112792 8.187427 9.485095 10.598479 10.547770 40 H 5.856710 6.111257 7.459362 8.456301 8.279989 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739159 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368464 5.232427 0.000000 35 H 2.801574 7.009688 4.402313 3.495441 0.000000 36 H 7.760882 9.333965 8.027185 5.261104 5.198823 37 H 9.092247 9.379578 9.047723 5.700506 6.826216 38 H 10.981859 10.316977 10.832713 7.061378 8.935766 39 H 9.387643 8.350447 9.762101 4.972627 8.039952 40 H 7.076314 7.173732 7.733670 2.705578 5.586092 41 H 3.358089 5.071121 4.978643 3.152773 4.414232 42 H 3.376666 6.974604 5.196644 6.903842 5.945102 43 H 2.129151 6.963877 3.774057 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452932 45 H 4.131425 4.675697 3.710340 2.390060 3.254263 46 H 4.352828 7.437195 6.381852 2.560858 3.053911 47 H 4.501098 8.582594 6.690342 3.847687 2.510264 48 H 3.199828 7.603741 5.766108 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467084 0.000000 41 H 8.180140 8.846360 10.142978 7.364170 5.437875 42 H 10.992451 12.210124 13.901718 11.580866 9.477858 43 H 9.605453 11.090999 13.059184 11.496318 9.191045 44 H 5.524103 6.711371 8.681664 7.993035 5.787258 45 H 4.824083 5.490478 7.199786 6.328417 4.282801 46 H 5.802473 6.807020 8.362279 6.283896 3.965603 47 H 5.430521 6.941632 8.820984 7.491725 5.123335 48 H 6.718698 8.074661 9.859151 7.989152 5.622537 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074915 4.769185 4.904312 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190773641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792346580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1303 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 2.60D-15 for 1365 31. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000050 0.000003834 0.000001221 2 9 0.000002255 0.000003236 0.000001465 3 9 -0.000001405 -0.000001104 -0.000000651 4 8 -0.000000656 -0.000000831 -0.000000382 5 7 0.000003260 -0.000000805 0.000000435 6 7 0.000003180 -0.000002606 -0.000000164 7 7 0.000005220 -0.000002045 0.000000428 8 7 -0.000001075 0.000000784 -0.000000082 9 7 -0.000003097 -0.000005890 -0.000002499 10 6 0.000004445 -0.000003146 -0.000000148 11 6 0.000004612 -0.000000625 0.000000736 12 6 0.000002263 0.000000475 0.000000589 13 6 0.000000246 0.000000671 0.000000243 14 6 -0.000000701 0.000002343 0.000000616 15 6 -0.000002680 0.000002562 0.000000267 16 6 -0.000000761 0.000002202 0.000000499 17 6 -0.000000461 0.000002560 0.000000729 18 6 -0.000001004 0.000000931 0.000000199 19 6 -0.000002805 -0.000004677 -0.000002112 20 6 -0.000001413 -0.000000520 -0.000000427 21 6 -0.000000973 -0.000000515 -0.000000321 22 6 -0.000001402 -0.000001895 -0.000000905 23 6 -0.000002287 -0.000003307 -0.000001503 24 6 -0.000002728 -0.000003322 -0.000001574 25 6 -0.000002242 -0.000001957 -0.000001082 26 6 0.000000317 0.000000911 0.000000312 27 6 -0.000000630 -0.000000221 -0.000000111 28 6 -0.000000476 -0.000000029 -0.000000149 29 6 0.000000384 0.000001313 0.000000488 30 6 0.000001296 0.000002395 0.000001119 31 6 0.000001315 0.000002137 0.000000945 32 1 0.000004652 -0.000004629 -0.000000513 33 1 0.000004921 0.000000770 0.000001244 34 1 -0.000000895 -0.000000828 -0.000000456 35 1 0.000000049 0.000003427 0.000001114 36 1 -0.000000213 0.000003002 0.000000919 37 1 -0.000000290 0.000000568 0.000000114 38 1 -0.000001084 -0.000001874 -0.000000830 39 1 -0.000003402 -0.000004408 -0.000002094 40 1 -0.000002622 -0.000001934 -0.000001168 41 1 -0.000001313 -0.000001258 -0.000000665 42 1 0.000000436 0.000001412 0.000000516 43 1 0.000002111 0.000003421 0.000001513 44 1 0.000002875 0.000001655 0.000001121 45 1 0.000002108 -0.000000029 0.000000418 46 1 -0.000003364 0.000001397 -0.000000242 47 1 -0.000003321 0.000003709 0.000000498 48 1 -0.000002692 0.000002742 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 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= -6.87D-11 DEPred=-7.24D-12 R= 9.48D+00 Trust test= 9.48D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.38556362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 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0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 0.00000 0.00000 -3.11931 D5 1.22897 -0.00000 0.00000 0.00001 0.00001 1.22899 D6 -0.86699 0.00000 0.00000 0.00001 0.00001 -0.86698 D7 -2.94915 -0.00000 0.00000 0.00001 0.00001 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000034 0.000004 NO Predicted change in Energy=-1.032822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100707 6.703123 2 9 0 -1.707145 11.025975 3.033189 3 9 0 2.316915 9.183276 -0.078961 4 8 0 1.179270 8.317549 4.484324 5 7 0 1.080565 11.284227 4.983509 6 7 0 2.361954 11.070313 5.345138 7 7 0 2.167748 13.017919 4.215780 8 7 0 -0.478477 7.325597 6.511441 9 7 0 3.572283 4.011907 12.032576 10 6 0 2.969799 12.137024 4.863597 11 6 0 0.986140 12.441977 4.309044 12 6 0 0.046434 10.312775 5.238648 13 6 0 0.063906 9.133637 4.236212 14 6 0 -1.255962 8.316075 4.393504 15 6 0 -1.256754 7.085933 3.485362 16 6 0 -1.425137 7.892696 5.822013 17 6 0 -2.169906 7.374473 8.070363 18 6 0 -0.876118 7.028291 7.795050 19 6 0 2.818154 4.523519 11.316121 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204444 6.282061 10.080701 22 6 0 0.690307 5.670416 10.936740 23 6 0 1.888759 5.153179 10.434658 24 6 0 2.176256 5.255897 9.071123 25 6 0 1.271757 5.867254 8.223109 26 6 0 0.189271 9.631603 2.808901 27 6 0 1.219472 9.178809 1.991255 28 6 0 1.313097 9.636219 0.689994 29 6 0 0.414743 10.538060 0.151301 30 6 0 -0.614916 11.000259 0.959059 31 6 0 -0.705588 10.541004 2.257556 32 1 0 4.028914 12.287460 4.991165 33 1 0 0.050757 12.814640 3.926028 34 1 0 1.005182 7.864198 5.326181 35 1 0 -2.084650 8.969940 4.122700 36 1 0 -2.727076 7.230751 8.979685 37 1 0 -1.118460 6.693142 10.485082 38 1 0 0.472205 5.595953 11.992049 39 1 0 3.102187 4.855652 8.684520 40 1 0 1.487687 5.941768 7.167863 41 1 0 1.940033 8.476317 2.378077 42 1 0 0.523897 10.870655 -0.869995 43 1 0 -1.342563 11.711123 0.596723 44 1 0 -0.908179 10.830493 5.204896 45 1 0 0.196280 9.918740 6.241035 46 1 0 -0.403621 6.452335 3.719989 47 1 0 -2.170072 6.510796 3.625978 48 1 0 -1.192572 7.383738 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380444 3.412004 5.618822 3.010002 0.000000 6 N 6.194130 4.680239 5.743152 3.117283 1.348515 7 N 7.487571 4.514550 5.759474 4.810685 2.185650 8 N 2.551247 5.225003 7.395849 2.800232 4.520612 9 N 9.329093 12.572130 13.229071 9.013389 10.429988 10 C 7.358570 5.143795 5.794805 4.235355 2.076258 11 C 6.300194 3.299493 5.625360 4.132666 1.343207 12 C 3.965929 2.906500 5.891334 2.415212 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789682 2.436926 3.823270 15 C 3.753548 3.991396 5.465744 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299315 17 C 1.712331 6.238649 9.477068 4.996604 5.948143 18 C 2.538659 6.272751 8.765812 4.104597 5.463183 19 C 8.172584 11.461554 12.321220 7.984614 9.424880 20 C 3.975885 7.546081 9.495906 4.779374 6.238435 21 C 4.689343 8.627297 10.862460 6.113699 7.256327 22 C 6.060637 9.843571 11.676117 6.991428 8.191955 23 C 6.749771 10.109500 11.267705 6.776657 8.243661 24 C 6.283675 9.210388 9.958320 5.604144 7.365453 25 C 4.971441 7.900729 9.000707 4.471131 6.314678 26 C 5.202099 2.364523 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501922 4.067412 1.343168 4.019171 4.604810 29 C 7.737241 3.611890 2.346640 4.928514 4.934604 30 C 6.828645 2.344278 3.602020 4.779490 4.376242 31 C 5.526337 1.356437 4.054412 3.668097 3.342685 32 H 8.275938 6.190912 6.186524 4.912999 3.114370 33 H 6.216879 2.662086 5.861929 4.670018 2.126249 34 H 4.149039 4.755140 5.716307 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014411 36 H 2.443360 7.127749 10.550510 6.053837 6.848228 37 H 4.411791 8.640063 11.384268 6.627772 7.495404 38 H 6.754910 10.700274 12.727180 8.017042 9.046888 39 H 7.106425 9.650912 9.805283 5.772694 7.688369 40 H 4.913499 7.290516 7.981945 3.597338 5.786106 41 H 6.502931 4.497981 2.584350 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894441 43 H 7.263173 2.557091 4.498704 5.743642 5.029681 44 H 3.697294 2.322255 6.405755 3.345378 2.051825 45 H 3.621515 3.890921 6.706739 2.572182 2.056182 46 H 4.225625 4.805107 5.412151 2.562962 5.210228 47 H 3.540015 4.577395 6.403263 3.901180 5.932553 48 H 4.648218 3.725874 4.679930 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683943 0.000000 9 N 9.798357 12.007634 7.607373 0.000000 10 C 1.318799 1.356071 6.144577 10.852409 0.000000 11 C 2.201777 1.317803 5.759601 11.722080 2.082169 12 C 2.438614 3.586647 3.289189 9.914132 3.466210 13 C 3.203350 4.417490 2.956324 9.966148 4.225892 14 C 4.645509 5.818996 2.463978 10.009657 5.716441 15 C 5.694655 6.888337 3.133737 10.287084 6.728804 16 C 4.966559 6.461944 1.301183 8.865992 6.184524 17 C 6.451654 8.094538 2.300774 7.744593 7.705960 18 C 5.729321 7.612618 1.376286 6.844229 7.034462 19 C 8.872500 11.090208 6.465630 1.159209 9.981158 20 C 6.207569 8.282586 2.455603 5.378171 7.503033 21 C 7.206893 9.241016 3.728764 4.819448 8.460176 22 C 7.951056 10.066774 4.867130 3.501042 9.159485 23 C 7.819181 10.030275 5.070980 2.586522 8.998858 24 C 6.908320 9.155514 4.228858 3.502371 8.104499 25 C 6.045086 8.245817 2.849542 4.821490 7.312980 26 C 3.636336 4.166631 4.412749 11.318212 4.269689 27 C 4.016414 4.537235 5.171992 11.535194 4.479400 28 C 4.982679 4.959586 6.514442 12.860442 5.139810 29 C 5.572331 5.073728 7.181165 13.918528 5.593812 30 C 5.301354 4.735019 6.659632 13.747453 5.421055 31 C 4.384421 4.269170 5.337223 12.509208 4.779874 32 H 2.094159 2.144465 6.873710 10.875420 1.077325 33 H 3.224622 2.146376 6.090488 12.474189 3.139906 34 H 3.481430 5.398647 1.973874 8.148981 4.725542 35 H 5.067367 5.871770 3.315077 10.915544 6.010557 36 H 7.338283 8.952397 3.340273 7.704739 8.571353 37 H 7.595520 9.492424 4.074237 5.620216 8.828975 38 H 8.815962 10.882592 5.825164 3.481570 9.991917 39 H 7.093759 9.352295 4.862516 3.484590 8.224072 40 H 5.512589 7.697350 2.492323 5.633413 6.774031 41 H 3.963620 4.904606 4.925246 10.761252 4.543017 42 H 6.484304 5.760043 8.249714 14.926869 6.360834 43 H 6.056529 5.208414 7.413728 14.635996 6.081454 44 H 3.281913 3.901860 3.765103 10.638838 4.106363 45 H 2.611301 4.194432 2.693104 8.934765 3.809269 46 H 5.622743 7.068568 2.925815 9.532187 6.708465 47 H 6.654620 7.842653 3.442570 10.482842 7.720390 48 H 5.887554 6.796169 4.133656 11.228710 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696512 2.529292 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056044 4.643748 4.773394 3.903999 4.683944 18 C 6.702854 4.263113 4.240455 3.656937 4.326848 19 C 10.731141 8.839321 8.886179 8.882823 9.191933 20 C 7.543393 5.242831 5.252544 4.913263 5.438671 21 C 8.524910 6.305163 6.508575 6.130834 6.726965 22 C 9.479869 7.377962 7.568576 7.321299 7.830566 23 C 9.563704 7.550769 7.589127 7.509243 7.869085 24 C 8.702501 6.692984 6.547920 6.559340 6.807005 25 C 7.656923 5.492821 5.293723 5.201150 5.506795 26 C 3.283844 2.527463 1.516873 2.516005 3.004834 27 C 4.009346 3.634206 2.525313 3.555683 3.569900 28 C 4.590937 4.769949 3.793248 4.696682 4.574077 29 C 4.608494 5.105634 4.333819 5.071957 5.082032 30 C 3.983005 4.384620 3.832076 4.405813 4.702777 31 C 3.268676 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825300 3.694073 4.707774 5.892525 34 H 4.689455 2.631043 1.919767 2.487339 3.018388 35 H 4.638913 2.755007 2.157771 1.089769 2.154320 36 H 7.922105 5.584496 5.823323 4.937122 5.689499 37 H 8.696085 6.479490 6.811929 6.305565 7.012096 38 H 10.303434 8.248522 8.534338 8.253697 8.807557 39 H 9.009705 7.140858 6.878935 7.027149 7.141832 40 H 7.118786 4.990469 4.561771 4.567495 4.733062 41 H 4.512760 3.891164 2.721137 3.781799 3.657690 42 H 5.431865 6.152618 5.413148 6.115406 6.038541 43 H 4.442785 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844454 4.210682 46 H 6.176912 4.172754 2.770280 2.157229 1.088271 47 H 6.753308 4.687073 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265298 6.738287 27 C 4.829363 7.190207 6.534544 10.544223 7.368996 28 C 6.072513 8.468569 7.878818 11.887787 8.745109 29 C 6.522275 8.910681 8.509506 12.907528 9.521501 30 C 5.827669 8.132341 7.910470 12.688690 9.048797 31 C 4.498515 6.779371 6.559884 11.431731 7.715897 32 H 7.053434 8.487890 7.718807 10.087110 8.021646 33 H 5.477093 7.190430 7.022127 11.446163 8.014740 34 H 2.480547 4.225110 3.214553 7.094109 3.811793 35 H 2.117327 4.258736 4.326280 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720408 2.721641 4.571085 2.155369 38 H 6.851590 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812459 6.928050 42 H 7.579574 9.970450 9.581587 13.930225 10.590079 43 H 6.472315 8.680227 8.600140 13.560189 9.809273 44 H 3.046101 4.663361 4.600725 9.539945 5.745629 45 H 2.628579 3.926650 3.452492 7.857425 4.313123 46 H 2.745294 4.784962 4.142596 8.473570 5.016038 47 H 2.699471 4.527527 4.395825 9.379231 5.559904 48 H 3.427650 5.714223 5.375809 10.151164 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055595 9.005371 7.893690 6.682496 27 C 8.709640 9.623436 9.377883 8.150411 7.057275 28 C 10.086560 11.005056 10.741857 9.496083 8.423457 29 C 10.820809 11.836198 11.701157 10.515103 9.365094 30 C 10.277852 11.387051 11.412436 10.324433 9.092507 31 C 8.921398 10.049844 10.130364 9.091869 7.832091 32 H 8.938094 9.501654 9.225499 8.337943 7.698469 33 H 8.978848 10.029907 10.219516 9.387457 8.259656 34 H 5.154786 6.032429 5.850373 4.711607 3.528603 35 H 6.801297 8.063397 8.378332 7.512412 6.140478 36 H 2.911343 4.235942 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079686 41 H 8.291198 9.093163 8.715181 7.431271 6.435698 42 H 11.895521 12.902293 12.741568 11.536101 10.405664 43 H 10.987078 12.146549 12.256959 11.219069 9.957271 44 H 6.704995 7.876267 8.210065 7.452354 6.204472 45 H 5.303683 6.351532 6.569743 5.802742 4.636788 46 H 6.366107 7.340951 7.213154 6.059857 4.840175 47 H 6.751257 7.895267 8.042099 7.079191 5.778749 48 H 7.782358 8.869576 8.853191 7.735884 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153514 5.153265 5.736272 6.288634 6.283305 33 H 3.376223 4.281181 4.708267 4.423106 3.540904 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235175 8.258833 9.530386 9.937288 9.110481 37 H 8.322768 9.153664 10.512750 11.131987 10.466610 38 H 10.034776 10.649467 12.031928 12.830862 12.333500 39 H 8.112810 8.187435 9.485100 10.598488 10.547787 40 H 5.856732 6.111271 7.459372 8.456314 8.280007 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448509 48 H 2.664248 3.040053 3.796812 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739184 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368467 5.232421 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760877 9.333917 8.027181 5.261093 5.198826 37 H 9.092232 9.379498 9.047707 5.700482 6.826217 38 H 10.981852 10.316919 10.832717 7.061359 8.935768 39 H 9.387664 8.350537 9.762170 4.972647 8.039953 40 H 7.076336 7.173818 7.733733 2.705613 5.586092 41 H 3.358089 5.071141 4.978610 3.152769 4.414232 42 H 3.376666 6.974645 5.196611 6.903840 5.945102 43 H 2.129151 6.963911 3.774038 6.532879 4.527393 44 H 2.968444 5.152021 2.547920 3.531935 2.452935 45 H 4.131426 4.675692 3.710347 2.390068 3.254259 46 H 4.352828 7.437200 6.381837 2.560847 3.053911 47 H 4.501097 8.582600 6.690334 3.847678 2.510263 48 H 3.199827 7.603754 5.766091 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688528 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846334 10.142952 7.364174 5.437886 42 H 10.992449 12.210107 13.901702 11.580872 9.477867 43 H 9.605450 11.090987 13.059178 11.496337 9.191064 44 H 5.524090 6.711353 8.681666 7.993094 5.787318 45 H 4.824055 5.490442 7.199777 6.328489 4.282878 46 H 5.802480 6.807016 8.362262 6.283841 3.965546 47 H 5.430540 6.941646 8.820981 7.491667 5.123274 48 H 6.718709 8.074662 9.859141 7.989109 5.622496 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181937 6.118737 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650570 4.327993 47 H 4.723716 6.817596 6.074912 4.769187 4.904308 48 H 3.318255 5.105215 4.706135 4.427610 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190547011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792119917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2392 2153. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000102 0.000003680 0.000001134 2 9 0.000002226 0.000003268 0.000001477 3 9 -0.000001326 -0.000001127 -0.000000700 4 8 -0.000000757 -0.000000821 -0.000000433 5 7 0.000003703 -0.000000732 0.000000071 6 7 0.000003178 -0.000002486 0.000000078 7 7 0.000005380 -0.000001977 0.000000260 8 7 -0.000001185 0.000000751 0.000000058 9 7 -0.000003148 -0.000005840 -0.000002501 10 6 0.000004360 -0.000003497 -0.000000160 11 6 0.000004363 -0.000000304 0.000001173 12 6 0.000002127 0.000000221 0.000000529 13 6 0.000000366 0.000000692 0.000000145 14 6 -0.000000805 0.000002225 0.000000621 15 6 -0.000002582 0.000002603 0.000000326 16 6 -0.000000442 0.000002229 0.000000563 17 6 -0.000000375 0.000002618 0.000000699 18 6 -0.000000953 0.000000877 0.000000072 19 6 -0.000002622 -0.000004815 -0.000002019 20 6 -0.000001354 -0.000000521 -0.000000462 21 6 -0.000001015 -0.000000518 -0.000000474 22 6 -0.000001314 -0.000001937 -0.000000897 23 6 -0.000002413 -0.000003229 -0.000001574 24 6 -0.000002661 -0.000003349 -0.000001506 25 6 -0.000002408 -0.000001834 -0.000001045 26 6 0.000000328 0.000000872 0.000000367 27 6 -0.000000557 -0.000000182 -0.000000291 28 6 -0.000000650 -0.000000016 0.000000172 29 6 0.000000419 0.000001293 0.000000424 30 6 0.000001393 0.000002385 0.000000924 31 6 0.000001285 0.000002168 0.000001122 32 1 0.000004633 -0.000004593 -0.000000554 33 1 0.000004832 0.000000687 0.000001207 34 1 -0.000000886 -0.000000839 -0.000000402 35 1 0.000000022 0.000003502 0.000001118 36 1 -0.000000220 0.000003069 0.000000916 37 1 -0.000000319 0.000000551 0.000000117 38 1 -0.000001082 -0.000001892 -0.000000832 39 1 -0.000003421 -0.000004386 -0.000002079 40 1 -0.000002624 -0.000001920 -0.000001142 41 1 -0.000001310 -0.000001267 -0.000000716 42 1 0.000000402 0.000001419 0.000000554 43 1 0.000002105 0.000003433 0.000001513 44 1 0.000002817 0.000001696 0.000001080 45 1 0.000002115 0.000000013 0.000000449 46 1 -0.000003406 0.000001395 -0.000000242 47 1 -0.000003383 0.000003651 0.000000487 48 1 -0.000002733 0.000002782 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000002042 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 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= 4.09D-12 DEPred=-1.03D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.89851988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 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 0.000046 0.000004 NO Predicted change in Energy=-2.072552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901578 8.100654 6.703101 2 9 0 -1.707127 11.025995 3.033216 3 9 0 2.316888 9.183277 -0.078982 4 8 0 1.179262 8.317516 4.484301 5 7 0 1.080593 11.284201 4.983507 6 7 0 2.361991 11.070262 5.345092 7 7 0 2.167771 13.017901 4.215789 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572294 4.011979 12.032614 10 6 0 2.969833 12.136978 4.863557 11 6 0 0.986159 12.441971 4.309078 12 6 0 0.046459 10.312753 5.238652 13 6 0 0.063909 9.133622 4.236206 14 6 0 -1.255969 8.316076 4.393501 15 6 0 -1.256785 7.085942 3.485348 16 6 0 -1.425140 7.892686 5.822007 17 6 0 -2.169925 7.374428 8.070344 18 6 0 -0.876126 7.028275 7.795043 19 6 0 2.818162 4.523575 11.316150 20 6 0 0.069863 6.386680 8.713199 21 6 0 -0.204478 6.282020 10.080694 22 6 0 0.690277 5.670393 10.936741 23 6 0 1.888764 5.153217 10.434677 24 6 0 2.176290 5.255977 9.071152 25 6 0 1.271786 5.867317 8.223130 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219459 9.178802 1.991242 28 6 0 1.313080 9.636225 0.689985 29 6 0 0.414734 10.538082 0.151307 30 6 0 -0.614913 11.000286 0.959077 31 6 0 -0.705581 10.541019 2.257571 32 1 0 4.028954 12.287399 4.991094 33 1 0 0.050768 12.814653 3.926100 34 1 0 1.005182 7.864174 5.326165 35 1 0 -2.084650 8.969954 4.122710 36 1 0 -2.727101 7.230691 8.979660 37 1 0 -1.118521 6.693051 10.485062 38 1 0 0.472152 5.595896 11.992042 39 1 0 3.102247 4.855780 8.684563 40 1 0 1.487740 5.941863 7.167891 41 1 0 1.940013 8.476297 2.378050 42 1 0 0.523884 10.870687 -0.869986 43 1 0 -1.342554 11.711163 0.596754 44 1 0 -0.908150 10.830479 5.204915 45 1 0 0.196314 9.918710 6.241035 46 1 0 -0.403658 6.452330 3.719961 47 1 0 -2.170110 6.510815 3.625966 48 1 0 -1.192609 7.383757 2.440336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842767 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781975 0.000000 5 N 5.380489 3.411992 5.618816 3.010010 0.000000 6 N 6.194184 4.680219 5.743110 3.117277 1.348515 7 N 7.487613 4.514533 5.759482 4.810703 2.185649 8 N 2.551247 5.224992 7.395856 2.800230 4.520596 9 N 9.329093 12.572106 13.229101 9.013394 10.429942 10 C 7.358621 5.143772 5.794771 4.235359 2.076258 11 C 6.300229 3.299485 5.625388 4.132689 1.343207 12 C 3.965970 2.906497 5.891331 2.415214 1.441612 13 C 3.993332 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753520 3.991396 5.465748 2.906718 5.033209 16 C 1.731891 4.204105 7.105636 2.958522 4.299320 17 C 1.712331 6.238653 9.477074 4.996617 5.948173 18 C 2.538659 6.272744 8.765822 4.104605 5.463185 19 C 8.172585 11.461531 12.321247 7.984619 9.424838 20 C 3.975885 7.546068 9.495921 4.779380 6.238420 21 C 4.689341 8.627294 10.862485 6.113722 7.256345 22 C 6.060635 9.843563 11.676145 6.991448 8.191958 23 C 6.749772 10.109480 11.267728 6.776663 8.243626 24 C 6.283677 9.210359 9.958333 5.604131 7.365384 25 C 4.971444 7.900701 9.000715 4.471116 6.314613 26 C 5.202109 2.364523 3.614915 2.348164 2.873058 27 C 6.351926 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604802 29 C 7.737246 3.611890 2.346640 4.928514 4.934593 30 C 6.828653 2.344278 3.602020 4.779490 4.376229 31 C 5.526348 1.356436 4.054412 3.668096 3.342673 32 H 8.275994 6.190884 6.186470 4.912998 3.114369 33 H 6.216902 2.662092 5.861985 4.670046 2.126249 34 H 4.149054 4.755138 5.716311 0.971883 3.437976 35 H 2.842793 2.357292 6.088781 3.348067 4.014408 36 H 2.443358 7.127754 10.550517 6.053851 6.848264 37 H 4.411787 8.640073 11.384299 6.627807 7.495456 38 H 6.754907 10.700271 12.727214 8.017069 9.046910 39 H 7.106428 9.650873 9.805291 5.772667 7.688270 40 H 4.913504 7.290480 7.981942 3.597296 5.786007 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967964 5.894429 43 H 7.263182 2.557092 4.498704 5.743642 5.029666 44 H 3.697332 2.322255 6.405756 3.345379 2.051825 45 H 3.621570 3.890921 6.706736 2.572183 2.056184 46 H 4.225600 4.805107 5.412153 2.562962 5.210232 47 H 3.539970 4.577395 6.403267 3.901179 5.932553 48 H 4.648191 3.725873 4.679936 3.267334 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683930 0.000000 9 N 9.798324 12.007583 7.607377 0.000000 10 C 1.318799 1.356072 6.144567 10.852370 0.000000 11 C 2.201777 1.317803 5.759583 11.722025 2.082169 12 C 2.438614 3.586648 3.289167 9.914090 3.466210 13 C 3.203339 4.417497 2.956318 9.966141 4.225886 14 C 4.645503 5.818998 2.463981 10.009666 5.716437 15 C 5.694646 6.888342 3.133758 10.287128 6.728798 16 C 4.966568 6.461949 1.301183 8.865995 6.184532 17 C 6.451702 8.094566 2.300774 7.744592 7.706003 18 C 5.729339 7.612620 1.376286 6.844230 7.034477 19 C 8.872471 11.090162 6.465633 1.159209 9.981125 20 C 6.207571 8.282572 2.455604 5.378172 7.503033 21 C 7.206938 9.241037 3.728767 4.819448 8.460219 22 C 7.951085 10.066780 4.867132 3.501042 9.159512 23 C 7.819159 10.030238 5.070982 2.586522 8.998834 24 C 6.908251 9.155440 4.228860 3.502372 8.104428 25 C 6.045022 8.245751 2.849542 4.821492 7.312916 26 C 3.636308 4.166634 4.412747 11.318211 4.269668 27 C 4.016380 4.537244 5.171996 11.535209 4.479376 28 C 4.982639 4.959589 6.514446 12.860459 5.139776 29 C 5.572290 5.073722 7.181167 13.918536 5.593773 30 C 5.301318 4.735005 6.659629 13.747449 5.421018 31 C 4.384391 4.269159 5.337218 12.509198 4.779845 32 H 2.094159 2.144465 6.873705 10.875390 1.077325 33 H 3.224622 2.146377 6.090466 12.474124 3.139906 34 H 3.481421 5.398652 1.973875 8.148984 4.725538 35 H 5.067359 5.871765 3.315075 10.915544 6.010549 36 H 7.338341 8.952432 3.340273 7.704739 8.571407 37 H 7.595606 9.492482 4.074241 5.620215 8.829060 38 H 8.816016 10.882619 5.825167 3.481568 9.991971 39 H 7.093648 9.352187 4.862516 3.484593 8.223957 40 H 5.512476 7.697250 2.492322 5.633413 6.773921 41 H 3.963592 4.904623 4.925253 10.761277 4.543001 42 H 6.484262 5.760035 8.249717 14.926880 6.360792 43 H 6.056494 5.208394 7.413724 14.635985 6.081415 44 H 3.281915 3.901856 3.765076 10.638787 4.106363 45 H 2.611311 4.194431 2.693079 8.934713 3.809274 46 H 5.622736 7.068579 2.925844 9.532245 6.708463 47 H 6.654613 7.842657 3.442595 10.482895 7.720385 48 H 5.887538 6.796173 4.133674 11.228757 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435262 1.547757 0.000000 14 C 4.696517 2.529292 1.560513 0.000000 15 C 5.864842 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056061 4.643769 4.773405 3.903998 4.683934 18 C 6.702847 4.263108 4.240457 3.656939 4.326858 19 C 10.731090 8.839282 8.886172 8.882830 9.191974 20 C 7.543370 5.242811 5.252542 4.913267 5.438694 21 C 8.524914 6.305168 6.508587 6.130838 6.726977 22 C 9.479859 7.377955 7.568584 7.321305 7.830586 23 C 9.563660 7.550734 7.589121 7.509250 7.869122 24 C 8.702429 6.692923 6.547900 6.559347 6.807054 25 C 7.656857 5.492762 5.293702 5.201156 5.506841 26 C 3.283862 2.527461 1.516873 2.516005 3.004835 27 C 4.009372 3.634205 2.525313 3.555684 3.569902 28 C 4.590961 4.769946 3.793247 4.696683 4.574079 29 C 4.608511 5.105632 4.333819 5.071959 5.082034 30 C 3.983013 4.384618 3.832076 4.405814 4.702779 31 C 3.268682 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122280 6.637690 7.567130 33 H 1.077275 2.825299 3.694093 4.707783 5.892544 34 H 4.689461 2.631035 1.919766 2.487343 3.018401 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922126 5.584521 5.823336 4.937119 5.689485 37 H 8.696122 6.479524 6.811954 6.305570 7.012094 38 H 10.303441 8.248529 8.534352 8.253703 8.807571 39 H 9.009606 7.140777 6.878904 7.027155 7.141892 40 H 7.118693 4.990384 4.561732 4.567501 4.733123 41 H 4.512790 3.891165 2.721138 3.781801 3.657693 42 H 5.431881 6.152616 5.413148 6.115407 6.038544 43 H 4.442785 5.043028 4.676267 5.094056 5.453806 44 H 2.643452 1.086488 2.182342 2.664882 4.135216 45 H 3.274624 1.087427 2.157135 2.844458 4.210686 46 H 6.176928 4.172755 2.770280 2.157229 1.088271 47 H 6.753316 4.687073 3.498906 2.164192 1.088442 48 H 5.815905 4.236139 2.804641 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478832 3.709946 1.398044 26 C 3.835227 6.192208 5.724858 10.265297 6.738288 27 C 4.829365 7.190214 6.534551 10.544236 7.369005 28 C 6.072514 8.468575 7.878825 11.887802 8.745118 29 C 6.522277 8.910686 8.509510 12.907535 9.521505 30 C 5.827670 8.132345 7.910470 12.688686 9.048795 31 C 4.498515 6.779376 6.559882 11.431722 7.715892 32 H 7.053443 8.487943 7.718829 10.087086 8.021655 33 H 5.477091 7.190430 7.022109 11.446103 8.014706 34 H 2.480552 4.225124 3.214562 7.094112 3.811799 35 H 2.117326 4.258731 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720401 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850330 7.106893 6.274650 9.812482 6.928065 42 H 7.579575 9.970454 9.581591 13.930235 10.590084 43 H 6.472315 8.680229 8.600138 13.560178 9.809268 44 H 3.046098 4.663374 4.600711 9.539897 5.745600 45 H 2.628587 3.926682 3.452489 7.857376 4.313099 46 H 2.745296 4.784955 4.142612 8.473625 5.016070 47 H 2.699470 4.527507 4.395834 9.379281 5.559931 48 H 3.427649 5.714213 5.375818 10.151207 6.475864 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015842 9.055605 9.005370 7.893678 6.682482 27 C 8.709660 9.623457 9.377895 8.150412 7.057273 28 C 10.086579 11.005076 10.741871 9.496087 8.423457 29 C 10.820823 11.836211 11.701164 10.515101 9.365089 30 C 10.277859 11.387056 11.412432 10.324421 9.092495 31 C 8.921403 10.049846 10.130356 9.091851 7.832073 32 H 8.938151 9.501697 9.225485 8.337874 7.698408 33 H 8.978835 10.029881 10.219462 9.387385 8.259590 34 H 5.154807 6.032446 5.850377 4.711594 3.528587 35 H 6.801295 8.063395 8.378331 7.512411 6.140477 36 H 2.911336 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291226 9.093192 8.715201 7.431279 6.435702 42 H 11.895535 12.902308 12.741576 11.536102 10.405663 43 H 10.987080 12.146549 12.256950 11.219052 9.957255 44 H 6.704987 7.876248 8.210021 7.452291 6.204411 45 H 5.303690 6.351524 6.569699 5.802667 4.636715 46 H 6.366129 7.340983 7.213204 6.059921 4.840236 47 H 6.751264 7.895286 8.042143 7.079256 5.778810 48 H 7.782371 8.869598 8.853229 7.735933 6.466339 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153486 5.153227 5.736221 6.288580 6.283257 33 H 3.376261 4.281230 4.708320 4.423155 3.540943 34 H 3.182159 3.591082 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235183 8.258842 9.530392 9.937292 9.110485 37 H 8.322791 9.153693 10.512777 11.132008 10.466626 38 H 10.034792 10.649493 12.031954 12.830881 12.333510 39 H 8.112788 8.187427 9.485096 10.598478 10.547766 40 H 5.856705 6.111255 7.459361 8.456300 8.279985 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324567 47 H 3.996695 4.612987 5.524561 5.913844 5.448512 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739148 0.000000 33 H 2.919840 4.151888 0.000000 34 H 4.416840 5.368462 5.232430 0.000000 35 H 2.801575 7.009685 4.402314 3.495442 0.000000 36 H 7.760883 9.333982 8.027182 5.261109 5.198821 37 H 9.092248 9.379600 9.047719 5.700514 6.826215 38 H 10.981860 10.316993 10.832703 7.061384 8.935765 39 H 9.387637 8.350417 9.762078 4.972621 8.039953 40 H 7.076308 7.173704 7.733650 2.705568 5.586093 41 H 3.358089 5.071112 4.978659 3.152774 4.414233 42 H 3.376667 6.974586 5.196661 6.903843 5.945103 43 H 2.129151 6.963862 3.774067 6.532879 4.527395 44 H 2.968444 5.152022 2.547908 3.531926 2.452931 45 H 4.131425 4.675700 3.710336 2.390057 3.254264 46 H 4.352829 7.437194 6.381860 2.560864 3.053911 47 H 4.501099 8.582592 6.690347 3.847691 2.510263 48 H 3.199828 7.603735 5.766117 3.659111 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267778 0.000000 38 H 4.688520 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180144 8.846369 10.142987 7.364173 5.437875 42 H 10.992452 12.210129 13.901722 11.580867 9.477857 43 H 9.605453 11.091000 13.059183 11.496313 9.191041 44 H 5.524107 6.711372 8.681658 7.993014 5.787239 45 H 4.824092 5.490485 7.199785 6.328392 4.282774 46 H 5.802471 6.807023 8.362288 6.283918 3.965625 47 H 5.430516 6.941631 8.820989 7.491748 5.123358 48 H 6.718694 8.074662 9.859157 7.989170 5.622553 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374902 6.438153 6.187994 4.650568 4.327998 47 H 4.723719 6.817600 6.074915 4.769184 4.904313 48 H 3.318260 5.105219 4.706136 4.427607 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191110741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792683705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000025 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1364 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3013 1521. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000013 0.000004031 0.000001306 2 9 0.000002196 0.000003259 0.000001517 3 9 -0.000001533 -0.000001061 -0.000000557 4 8 -0.000000558 -0.000000841 -0.000000368 5 7 0.000002954 -0.000001000 0.000000819 6 7 0.000003288 -0.000002658 -0.000000442 7 7 0.000005180 -0.000002087 0.000000589 8 7 -0.000001037 0.000000760 0.000000026 9 7 -0.000003076 -0.000005921 -0.000002526 10 6 0.000004429 -0.000002923 -0.000000066 11 6 0.000004777 -0.000000795 0.000000269 12 6 0.000002263 0.000000654 0.000000661 13 6 0.000000208 0.000000664 0.000000439 14 6 -0.000000570 0.000002424 0.000000565 15 6 -0.000002727 0.000002504 0.000000211 16 6 -0.000000896 0.000002072 0.000000583 17 6 -0.000000397 0.000002422 0.000000735 18 6 -0.000000978 0.000001039 0.000000125 19 6 -0.000002811 -0.000004660 -0.000002034 20 6 -0.000001482 -0.000000486 -0.000000470 21 6 -0.000000956 -0.000000508 -0.000000260 22 6 -0.000001592 -0.000001805 -0.000000867 23 6 -0.000002193 -0.000003356 -0.000001474 24 6 -0.000002797 -0.000003263 -0.000001785 25 6 -0.000002166 -0.000002024 -0.000001117 26 6 0.000000350 0.000000879 0.000000357 27 6 -0.000000571 -0.000000286 -0.000000113 28 6 -0.000000415 0.000000027 -0.000000436 29 6 0.000000439 0.000001253 0.000000582 30 6 0.000001313 0.000002398 0.000001125 31 6 0.000001277 0.000002186 0.000000753 32 1 0.000004649 -0.000004655 -0.000000501 33 1 0.000004935 0.000000854 0.000001261 34 1 -0.000000921 -0.000000814 -0.000000496 35 1 0.000000015 0.000003424 0.000001087 36 1 -0.000000225 0.000002961 0.000000912 37 1 -0.000000268 0.000000560 0.000000120 38 1 -0.000001091 -0.000001872 -0.000000805 39 1 -0.000003356 -0.000004428 -0.000002106 40 1 -0.000002613 -0.000001946 -0.000001136 41 1 -0.000001333 -0.000001245 -0.000000614 42 1 0.000000447 0.000001399 0.000000534 43 1 0.000002100 0.000003420 0.000001525 44 1 0.000002916 0.000001624 0.000001147 45 1 0.000002113 -0.000000066 0.000000376 46 1 -0.000003344 0.000001422 -0.000000236 47 1 -0.000003290 0.000003745 0.000000512 48 1 -0.000002666 0.000002718 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000062 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= 5.14D-11 DEPred=-2.07D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.81835723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38070 0.61930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 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-3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 -0.00000 0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.282329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901566 8.100686 6.703114 2 9 0 -1.707138 11.025982 3.033199 3 9 0 2.316905 9.183277 -0.078969 4 8 0 1.179267 8.317536 4.484315 5 7 0 1.080575 11.284217 4.983509 6 7 0 2.361968 11.070293 5.345121 7 7 0 2.167757 13.017912 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572287 4.011934 12.032590 10 6 0 2.969812 12.137006 4.863582 11 6 0 0.986148 12.441975 4.309057 12 6 0 0.046443 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256766 7.085937 3.485357 16 6 0 -1.425138 7.892692 5.822011 17 6 0 -2.169913 7.374456 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818157 4.523540 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204456 6.282046 10.080698 22 6 0 0.690296 5.670408 10.936740 23 6 0 1.888761 5.153194 10.434665 24 6 0 2.176269 5.255927 9.071134 25 6 0 1.271768 5.867278 8.223117 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219467 9.178807 1.991250 28 6 0 1.313091 9.636221 0.689991 29 6 0 0.414739 10.538068 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705585 10.541010 2.257562 32 1 0 4.028929 12.287437 4.991139 33 1 0 0.050761 12.814645 3.926055 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969946 4.122704 36 1 0 -2.727085 7.230728 8.979676 37 1 0 -1.118483 6.693109 10.485074 38 1 0 0.472185 5.595932 11.992047 39 1 0 3.102210 4.855700 8.684537 40 1 0 1.487707 5.941804 7.167873 41 1 0 1.940026 8.476310 2.378066 42 1 0 0.523892 10.870667 -0.869991 43 1 0 -1.342560 11.711138 0.596734 44 1 0 -0.908168 10.830488 5.204903 45 1 0 0.196292 9.918729 6.241035 46 1 0 -0.403635 6.452333 3.719978 47 1 0 -2.170087 6.510803 3.625974 48 1 0 -1.192586 7.383746 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842756 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380461 3.411999 5.618820 3.010005 0.000000 6 N 6.194150 4.680232 5.743136 3.117281 1.348515 7 N 7.487587 4.514544 5.759477 4.810691 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520606 9 N 9.329093 12.572122 13.229083 9.013391 10.429970 10 C 7.358589 5.143787 5.794792 4.235357 2.076258 11 C 6.300207 3.299490 5.625370 4.132675 1.343207 12 C 3.965944 2.906499 5.891333 2.415213 1.441611 13 C 3.993322 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753537 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996609 5.948154 18 C 2.538659 6.272748 8.765816 4.104600 5.463183 19 C 8.172585 11.461546 12.321231 7.984616 9.424864 20 C 3.975885 7.546076 9.495912 4.779376 6.238429 21 C 4.689342 8.627296 10.862469 6.113708 7.256333 22 C 6.060636 9.843568 11.676127 6.991436 8.191956 23 C 6.749772 10.109492 11.267714 6.776660 8.243647 24 C 6.283676 9.210377 9.958325 5.604139 7.365427 25 C 4.971442 7.900719 9.000710 4.471126 6.314653 26 C 5.202103 2.364524 3.614915 2.348165 2.873061 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526341 1.356436 4.054412 3.668097 3.342681 32 H 8.275959 6.190902 6.186504 4.912998 3.114369 33 H 6.216888 2.662089 5.861950 4.670028 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053842 6.848241 37 H 4.411789 8.640067 11.384280 6.627785 7.495423 38 H 6.754909 10.700273 12.727193 8.017052 9.046896 39 H 7.106426 9.650898 9.805287 5.772684 7.688332 40 H 4.913501 7.290503 7.981944 3.597322 5.786068 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263177 2.557091 4.498704 5.743642 5.029676 44 H 3.697308 2.322255 6.405755 3.345379 2.051825 45 H 3.621536 3.890921 6.706738 2.572182 2.056183 46 H 4.225615 4.805107 5.412152 2.562962 5.210230 47 H 3.539998 4.577395 6.403265 3.901180 5.932553 48 H 4.648207 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798344 12.007615 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852394 0.000000 11 C 2.201777 1.317803 5.759594 11.722059 2.082169 12 C 2.438614 3.586647 3.289181 9.914116 3.466210 13 C 3.203346 4.417493 2.956322 9.966146 4.225889 14 C 4.645507 5.818997 2.463979 10.009661 5.716439 15 C 5.694652 6.888339 3.133745 10.287101 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184527 17 C 6.451672 8.094549 2.300774 7.744593 7.705976 18 C 5.729327 7.612619 1.376286 6.844229 7.034467 19 C 8.872489 11.090190 6.465631 1.159209 9.981145 20 C 6.207569 8.282580 2.455603 5.378172 7.503032 21 C 7.206909 9.241023 3.728765 4.819448 8.460191 22 C 7.951066 10.066775 4.867131 3.501042 9.159494 23 C 7.819172 10.030260 5.070981 2.586522 8.998849 24 C 6.908293 9.155486 4.228859 3.502371 8.104472 25 C 6.045061 8.245792 2.849542 4.821491 7.312956 26 C 3.636325 4.166632 4.412748 11.318212 4.269681 27 C 4.016402 4.537239 5.171994 11.535200 4.479391 28 C 4.982665 4.959587 6.514443 12.860449 5.139798 29 C 5.572316 5.073726 7.181166 13.918531 5.593798 30 C 5.301341 4.735014 6.659631 13.747452 5.421041 31 C 4.384410 4.269166 5.337222 12.509205 4.779864 32 H 2.094159 2.144465 6.873708 10.875408 1.077325 33 H 3.224622 2.146377 6.090479 12.474164 3.139906 34 H 3.481426 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871768 3.315076 10.915544 6.010554 36 H 7.338304 8.952410 3.340273 7.704739 8.571373 37 H 7.595551 9.492445 4.074238 5.620215 8.829006 38 H 8.815981 10.882601 5.825165 3.481569 9.991936 39 H 7.093717 9.352254 4.862516 3.484591 8.224029 40 H 5.512546 7.697312 2.492322 5.633413 6.773989 41 H 3.963610 4.904612 4.925249 10.761262 4.543011 42 H 6.484289 5.760040 8.249715 14.926873 6.360818 43 H 6.056516 5.208407 7.413727 14.635992 6.081440 44 H 3.281914 3.901858 3.765093 10.638819 4.106363 45 H 2.611305 4.194431 2.693094 8.934745 3.809271 46 H 5.622740 7.068572 2.925826 9.532210 6.708464 47 H 6.654618 7.842655 3.442580 10.482862 7.720388 48 H 5.887548 6.796170 4.133663 11.228728 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056050 4.643756 4.773398 3.903998 4.683940 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731121 8.839306 8.886176 8.882826 9.191948 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524911 6.305165 6.508579 6.130835 6.726970 22 C 9.479865 7.377959 7.568579 7.321301 7.830574 23 C 9.563688 7.550756 7.589125 7.509245 7.869099 24 C 8.702474 6.692961 6.547913 6.559343 6.807024 25 C 7.656898 5.492799 5.293715 5.201153 5.506812 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555684 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825299 3.694080 4.707777 5.892533 34 H 4.689457 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922113 5.584505 5.823328 4.937121 5.689494 37 H 8.696098 6.479503 6.811938 6.305567 7.012095 38 H 10.303436 8.248525 8.534343 8.253699 8.807562 39 H 9.009668 7.140828 6.878924 7.027151 7.141855 40 H 7.118751 4.990437 4.561756 4.567497 4.733086 41 H 4.512771 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265298 6.738288 27 C 4.829364 7.190210 6.534547 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887793 8.745113 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431728 7.715895 32 H 7.053437 8.487910 7.718815 10.087100 8.021649 33 H 5.477093 7.190430 7.022120 11.446141 8.014727 34 H 2.480549 4.225116 3.214556 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720405 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676093 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560185 9.809271 44 H 3.046100 4.663366 4.600720 9.539927 5.745618 45 H 2.628582 3.926662 3.452491 7.857407 4.313114 46 H 2.745294 4.784959 4.142602 8.473591 5.016051 47 H 2.699471 4.527519 4.395829 9.379250 5.559915 48 H 3.427649 5.714219 5.375812 10.151181 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015834 9.055599 9.005371 7.893686 6.682491 27 C 8.709647 9.623444 9.377887 8.150412 7.057274 28 C 10.086567 11.005064 10.741863 9.496085 8.423457 29 C 10.820814 11.836203 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412435 10.324429 9.092503 31 C 8.921400 10.049845 10.130361 9.091862 7.832084 32 H 8.938114 9.501669 9.225493 8.337916 7.698445 33 H 8.978843 10.029897 10.219495 9.387430 8.259631 34 H 5.154794 6.032435 5.850375 4.711603 3.528597 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291209 9.093174 8.715189 7.431274 6.435700 42 H 11.895526 12.902298 12.741571 11.536102 10.405664 43 H 10.987079 12.146549 12.256955 11.219063 9.957265 44 H 6.704992 7.876260 8.210049 7.452331 6.204449 45 H 5.303685 6.351529 6.569727 5.802714 4.636761 46 H 6.366116 7.340964 7.213173 6.059882 4.840199 47 H 6.751260 7.895275 8.042116 7.079216 5.778773 48 H 7.782363 8.869585 8.853205 7.735903 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153504 5.153250 5.736253 6.288614 6.283288 33 H 3.376237 4.281199 4.708287 4.423124 3.540919 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258836 9.530388 9.937289 9.110482 37 H 8.322777 9.153675 10.512760 11.131995 10.466616 38 H 10.034782 10.649477 12.031938 12.830869 12.333503 39 H 8.112802 8.187433 9.485099 10.598485 10.547779 40 H 5.856722 6.111266 7.459368 8.456309 8.279999 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919820 4.151888 0.000000 34 H 4.416840 5.368465 5.232424 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760879 9.333941 8.027181 5.261099 5.198824 37 H 9.092238 9.379535 9.047711 5.700494 6.826216 38 H 10.981855 10.316946 10.832711 7.061368 8.935766 39 H 9.387655 8.350492 9.762136 4.972638 8.039953 40 H 7.076326 7.173775 7.733702 2.705596 5.586093 41 H 3.358089 5.071130 4.978628 3.152771 4.414233 42 H 3.376666 6.974623 5.196630 6.903841 5.945103 43 H 2.129151 6.963893 3.774049 6.532879 4.527394 44 H 2.968444 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710343 2.390064 3.254261 46 H 4.352828 7.437198 6.381846 2.560854 3.053911 47 H 4.501097 8.582597 6.690339 3.847684 2.510263 48 H 3.199827 7.603747 5.766101 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267788 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846347 10.142966 7.364174 5.437882 42 H 10.992450 12.210115 13.901710 11.580871 9.477864 43 H 9.605451 11.090992 13.059180 11.496328 9.191055 44 H 5.524097 6.711360 8.681663 7.993064 5.787288 45 H 4.824068 5.490458 7.199779 6.328453 4.282840 46 H 5.802477 6.807019 8.362273 6.283870 3.965576 47 H 5.430531 6.941640 8.820985 7.491698 5.123306 48 H 6.718703 8.074662 9.859147 7.989133 5.622518 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904310 48 H 3.318257 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190641812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792214744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000015 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1364 9. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000055 0.000003829 0.000001215 2 9 0.000002220 0.000003263 0.000001491 3 9 -0.000001418 -0.000001097 -0.000000642 4 8 -0.000000662 -0.000000810 -0.000000409 5 7 0.000003440 -0.000000824 0.000000408 6 7 0.000003232 -0.000002564 -0.000000180 7 7 0.000005270 -0.000002027 0.000000438 8 7 -0.000001121 0.000000783 0.000000037 9 7 -0.000003115 -0.000005866 -0.000002507 10 6 0.000004372 -0.000003280 -0.000000126 11 6 0.000004546 -0.000000493 0.000000763 12 6 0.000002207 0.000000415 0.000000586 13 6 0.000000282 0.000000614 0.000000249 14 6 -0.000000717 0.000002324 0.000000599 15 6 -0.000002655 0.000002574 0.000000284 16 6 -0.000000618 0.000002140 0.000000572 17 6 -0.000000432 0.000002531 0.000000726 18 6 -0.000000936 0.000000951 0.000000058 19 6 -0.000002750 -0.000004725 -0.000002066 20 6 -0.000001411 -0.000000518 -0.000000425 21 6 -0.000001005 -0.000000513 -0.000000393 22 6 -0.000001417 -0.000001897 -0.000000901 23 6 -0.000002273 -0.000003304 -0.000001539 24 6 -0.000002714 -0.000003312 -0.000001572 25 6 -0.000002294 -0.000001914 -0.000001073 26 6 0.000000381 0.000000862 0.000000344 27 6 -0.000000560 -0.000000231 -0.000000220 28 6 -0.000000521 -0.000000036 -0.000000048 29 6 0.000000424 0.000001288 0.000000479 30 6 0.000001343 0.000002411 0.000001002 31 6 0.000001235 0.000002201 0.000000983 32 1 0.000004640 -0.000004620 -0.000000533 33 1 0.000004867 0.000000763 0.000001237 34 1 -0.000000909 -0.000000836 -0.000000431 35 1 0.000000023 0.000003470 0.000001103 36 1 -0.000000223 0.000003020 0.000000915 37 1 -0.000000295 0.000000543 0.000000118 38 1 -0.000001094 -0.000001889 -0.000000810 39 1 -0.000003397 -0.000004390 -0.000002090 40 1 -0.000002615 -0.000001923 -0.000001146 41 1 -0.000001334 -0.000001249 -0.000000677 42 1 0.000000424 0.000001416 0.000000531 43 1 0.000002107 0.000003427 0.000001523 44 1 0.000002826 0.000001676 0.000001103 45 1 0.000002114 -0.000000033 0.000000441 46 1 -0.000003369 0.000001400 -0.000000237 47 1 -0.000003338 0.000003695 0.000000498 48 1 -0.000002703 0.000002756 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 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= -5.50D-11 DEPred=-3.28D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.55484688D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 0.00000 -0.00001 -0.00001 1.22897 D6 -0.86698 -0.00000 0.00000 -0.00001 -0.00001 -0.86699 D7 -2.94915 -0.00000 0.00000 -0.00001 -0.00001 -2.94915 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00639 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.315986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901575 8.100663 6.703104 2 9 0 -1.707129 11.025992 3.033212 3 9 0 2.316892 9.183277 -0.078978 4 8 0 1.179264 8.317521 4.484305 5 7 0 1.080589 11.284205 4.983507 6 7 0 2.361985 11.070270 5.345098 7 7 0 2.167768 13.017904 4.215787 8 7 0 -0.478477 7.325601 6.511441 9 7 0 3.572293 4.011969 12.032608 10 6 0 2.969828 12.136985 4.863563 11 6 0 0.986156 12.441972 4.309072 12 6 0 0.046455 10.312756 5.238651 13 6 0 0.063908 9.133624 4.236207 14 6 0 -1.255968 8.316076 4.393501 15 6 0 -1.256781 7.085941 3.485351 16 6 0 -1.425140 7.892687 5.822008 17 6 0 -2.169922 7.374435 8.070348 18 6 0 -0.876125 7.028278 7.795044 19 6 0 2.818161 4.523567 11.316146 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204473 6.282025 10.080695 22 6 0 0.690281 5.670396 10.936740 23 6 0 1.888763 5.153211 10.434674 24 6 0 2.176285 5.255965 9.071148 25 6 0 1.271782 5.867308 8.223127 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219461 9.178803 1.991244 28 6 0 1.313083 9.636224 0.689987 29 6 0 0.414736 10.538079 0.151307 30 6 0 -0.614913 11.000282 0.959075 31 6 0 -0.705582 10.541017 2.257569 32 1 0 4.028947 12.287409 4.991105 33 1 0 0.050766 12.814651 3.926088 34 1 0 1.005181 7.864178 5.326167 35 1 0 -2.084650 8.969952 4.122709 36 1 0 -2.727097 7.230701 8.979664 37 1 0 -1.118513 6.693064 10.485065 38 1 0 0.472159 5.595903 11.992043 39 1 0 3.102239 4.855762 8.684557 40 1 0 1.487733 5.941850 7.167886 41 1 0 1.940016 8.476300 2.378054 42 1 0 0.523887 10.870682 -0.869987 43 1 0 -1.342555 11.711157 0.596749 44 1 0 -0.908155 10.830481 5.204912 45 1 0 0.196309 9.918715 6.241035 46 1 0 -0.403653 6.452331 3.719965 47 1 0 -2.170104 6.510812 3.625968 48 1 0 -1.192604 7.383754 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650091 4.215774 4.781975 0.000000 5 N 5.380482 3.411993 5.618817 3.010009 0.000000 6 N 6.194176 4.680222 5.743116 3.117278 1.348515 7 N 7.487606 4.514535 5.759480 4.810700 2.185649 8 N 2.551247 5.224994 7.395855 2.800231 4.520599 9 N 9.329093 12.572110 13.229095 9.013393 10.429949 10 C 7.358613 5.143775 5.794776 4.235359 2.076258 11 C 6.300223 3.299486 5.625383 4.132686 1.343207 12 C 3.965963 2.906497 5.891332 2.415214 1.441611 13 C 3.993330 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789684 2.436924 3.823270 15 C 3.753525 3.991396 5.465747 2.906718 5.033208 16 C 1.731890 4.204105 7.105636 2.958522 4.299320 17 C 1.712331 6.238652 9.477073 4.996615 5.948168 18 C 2.538659 6.272746 8.765821 4.104603 5.463185 19 C 8.172585 11.461535 12.321242 7.984618 9.424844 20 C 3.975885 7.546070 9.495919 4.779379 6.238423 21 C 4.689341 8.627295 10.862481 6.113718 7.256342 22 C 6.060635 9.843564 11.676140 6.991445 8.191958 23 C 6.749772 10.109483 11.267724 6.776661 8.243631 24 C 6.283677 9.210363 9.958331 5.604133 7.365394 25 C 4.971443 7.900705 9.000714 4.471117 6.314623 26 C 5.202108 2.364524 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604803 29 C 7.737246 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376231 31 C 5.526346 1.356436 4.054412 3.668096 3.342675 32 H 8.275985 6.190888 6.186478 4.912999 3.114369 33 H 6.216898 2.662090 5.861976 4.670042 2.126249 34 H 4.149051 4.755138 5.716310 0.971883 3.437977 35 H 2.842793 2.357291 6.088781 3.348067 4.014408 36 H 2.443359 7.127753 10.550516 6.053849 6.848258 37 H 4.411787 8.640072 11.384295 6.627802 7.495449 38 H 6.754908 10.700272 12.727209 8.017065 9.046908 39 H 7.106428 9.650879 9.805289 5.772671 7.688284 40 H 4.913504 7.290486 7.981942 3.597302 5.786021 41 H 6.502936 4.497981 2.584349 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894430 43 H 7.263181 2.557092 4.498704 5.743642 5.029668 44 H 3.697325 2.322255 6.405756 3.345379 2.051825 45 H 3.621561 3.890922 6.706736 2.572182 2.056184 46 H 4.225604 4.805107 5.412153 2.562961 5.210231 47 H 3.539977 4.577395 6.403267 3.901179 5.932553 48 H 4.648195 3.725873 4.679935 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683932 0.000000 9 N 9.798329 12.007591 7.607376 0.000000 10 C 1.318799 1.356072 6.144569 10.852376 0.000000 11 C 2.201777 1.317803 5.759586 11.722033 2.082169 12 C 2.438614 3.586648 3.289171 9.914096 3.466210 13 C 3.203341 4.417496 2.956319 9.966142 4.225887 14 C 4.645504 5.818998 2.463981 10.009664 5.716437 15 C 5.694647 6.888342 3.133754 10.287121 6.728799 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451695 8.094562 2.300774 7.744592 7.705997 18 C 5.729337 7.612620 1.376286 6.844230 7.034475 19 C 8.872476 11.090169 6.465632 1.159209 9.981131 20 C 6.207571 8.282575 2.455603 5.378172 7.503033 21 C 7.206932 9.241035 3.728766 4.819448 8.460213 22 C 7.951082 10.066780 4.867132 3.501042 9.159509 23 C 7.819163 10.030243 5.070982 2.586522 8.998838 24 C 6.908261 9.155451 4.228859 3.502372 8.104438 25 C 6.045031 8.245761 2.849542 4.821491 7.312926 26 C 3.636312 4.166633 4.412747 11.318211 4.269672 27 C 4.016385 4.537243 5.171995 11.535206 4.479380 28 C 4.982645 4.959588 6.514445 12.860456 5.139781 29 C 5.572296 5.073722 7.181167 13.918534 5.593778 30 C 5.301323 4.735006 6.659630 13.747449 5.421023 31 C 4.384395 4.269160 5.337219 12.509200 4.779849 32 H 2.094159 2.144465 6.873706 10.875395 1.077325 33 H 3.224622 2.146377 6.090469 12.474134 3.139906 34 H 3.481423 5.398652 1.973875 8.148983 4.725540 35 H 5.067360 5.871765 3.315076 10.915544 6.010550 36 H 7.338332 8.952427 3.340273 7.704739 8.571399 37 H 7.595594 9.492475 4.074240 5.620215 8.829048 38 H 8.816009 10.882616 5.825166 3.481569 9.991964 39 H 7.093664 9.352203 4.862516 3.484592 8.223974 40 H 5.512492 7.697264 2.492322 5.633413 6.773937 41 H 3.963596 4.904620 4.925252 10.761272 4.543004 42 H 6.484268 5.760035 8.249716 14.926878 6.360797 43 H 6.056499 5.208396 7.413725 14.635986 6.081421 44 H 3.281915 3.901856 3.765080 10.638794 4.106363 45 H 2.611309 4.194431 2.693083 8.934720 3.809273 46 H 5.622737 7.068577 2.925839 9.532236 6.708463 47 H 6.654614 7.842656 3.442591 10.482887 7.720386 48 H 5.887540 6.796172 4.133671 11.228749 6.766909 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435260 1.547757 0.000000 14 C 4.696516 2.529292 1.560513 0.000000 15 C 5.864840 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056058 4.643766 4.773403 3.903998 4.683936 18 C 6.702849 4.263109 4.240456 3.656939 4.326856 19 C 10.731097 8.839287 8.886173 8.882829 9.191967 20 C 7.543374 5.242815 5.252542 4.913266 5.438690 21 C 8.524915 6.305168 6.508585 6.130838 6.726975 22 C 9.479861 7.377956 7.568582 7.321304 7.830583 23 C 9.563667 7.550739 7.589122 7.509248 7.869116 24 C 8.702440 6.692932 6.547902 6.559346 6.807047 25 C 7.656867 5.492770 5.293704 5.201155 5.506834 26 C 3.283859 2.527462 1.516873 2.516005 3.004835 27 C 4.009368 3.634205 2.525313 3.555684 3.569902 28 C 4.590956 4.769947 3.793247 4.696683 4.574079 29 C 4.608508 5.105632 4.333819 5.071959 5.082034 30 C 3.983011 4.384618 3.832076 4.405814 4.702779 31 C 3.268681 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122281 6.637691 7.567132 33 H 1.077275 2.825299 3.694090 4.707781 5.892541 34 H 4.689461 2.631036 1.919766 2.487342 3.018398 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922123 5.584517 5.823334 4.937120 5.689488 37 H 8.696117 6.479520 6.811951 6.305569 7.012094 38 H 10.303441 8.248529 8.534350 8.253702 8.807569 39 H 9.009620 7.140789 6.878908 7.027154 7.141883 40 H 7.118707 4.990396 4.561737 4.567500 4.733114 41 H 4.512786 3.891165 2.721138 3.781800 3.657692 42 H 5.431878 6.152616 5.413148 6.115407 6.038543 43 H 4.442784 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086488 2.182343 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844458 4.210685 46 H 6.176925 4.172755 2.770280 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829365 7.190213 6.534550 10.544233 7.369003 28 C 6.072514 8.468574 7.878823 11.887799 8.745117 29 C 6.522277 8.910685 8.509510 12.907534 9.521505 30 C 5.827670 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779376 6.559883 11.431723 7.715893 32 H 7.053442 8.487935 7.718826 10.087090 8.021654 33 H 5.477091 7.190430 7.022112 11.446112 8.014712 34 H 2.480551 4.225122 3.214560 7.094111 3.811798 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274648 9.812478 6.928062 42 H 7.579575 9.970453 9.581590 13.930233 10.590084 43 H 6.472315 8.680229 8.600138 13.560180 9.809269 44 H 3.046098 4.663371 4.600713 9.539904 5.745604 45 H 2.628586 3.926677 3.452490 7.857383 4.313102 46 H 2.745295 4.784957 4.142610 8.473616 5.016065 47 H 2.699470 4.527510 4.395833 9.379273 5.559926 48 H 3.427649 5.714214 5.375817 10.151200 6.475860 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055604 9.005370 7.893679 6.682484 27 C 8.709657 9.623454 9.377892 8.150412 7.057273 28 C 10.086576 11.005073 10.741869 9.496086 8.423457 29 C 10.820821 11.836209 11.701162 10.515101 9.365090 30 C 10.277858 11.387056 11.412433 10.324422 9.092496 31 C 8.921403 10.049846 10.130357 9.091853 7.832075 32 H 8.938143 9.501691 9.225487 8.337884 7.698417 33 H 8.978837 10.029885 10.219470 9.387395 8.259600 34 H 5.154804 6.032444 5.850376 4.711596 3.528589 35 H 6.801295 8.063395 8.378331 7.512411 6.140478 36 H 2.911337 4.235938 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291221 9.093187 8.715198 7.431277 6.435701 42 H 11.895533 12.902305 12.741575 11.536101 10.405663 43 H 10.987080 12.146549 12.256951 11.219054 9.957257 44 H 6.704989 7.876251 8.210027 7.452300 6.204420 45 H 5.303689 6.351525 6.569706 5.802678 4.636726 46 H 6.366126 7.340978 7.213196 6.059911 4.840227 47 H 6.751262 7.895283 8.042136 7.079246 5.778801 48 H 7.782369 8.869595 8.853223 7.735925 6.466332 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153490 5.153233 5.736229 6.288587 6.283264 33 H 3.376255 4.281222 4.708312 4.423147 3.540936 34 H 3.182158 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235182 8.258840 9.530391 9.937291 9.110484 37 H 8.322788 9.153688 10.512773 11.132005 10.466624 38 H 10.034790 10.649489 12.031950 12.830878 12.333508 39 H 8.112791 8.187428 9.485096 10.598479 10.547769 40 H 5.856709 6.111257 7.459362 8.456302 8.279988 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612987 5.524561 5.913843 5.448512 48 H 2.664250 3.040056 3.796816 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739153 0.000000 33 H 2.919834 4.151888 0.000000 34 H 4.416840 5.368464 5.232429 0.000000 35 H 2.801575 7.009687 4.402314 3.495441 0.000000 36 H 7.760882 9.333972 8.027182 5.261106 5.198822 37 H 9.092247 9.379586 9.047718 5.700509 6.826215 38 H 10.981859 10.316982 10.832706 7.061380 8.935766 39 H 9.387641 8.350435 9.762091 4.972625 8.039953 40 H 7.076312 7.173721 7.733662 2.705574 5.586093 41 H 3.358089 5.071117 4.978651 3.152774 4.414233 42 H 3.376667 6.974594 5.196653 6.903842 5.945103 43 H 2.129151 6.963869 3.774062 6.532879 4.527395 44 H 2.968444 5.152022 2.547910 3.531928 2.452932 45 H 4.131425 4.675699 3.710338 2.390059 3.254263 46 H 4.352828 7.437195 6.381856 2.560861 3.053911 47 H 4.501099 8.582593 6.690345 3.847689 2.510264 48 H 3.199828 7.603738 5.766113 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688521 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942019 2.467084 0.000000 41 H 8.180142 8.846364 10.142982 7.364172 5.437876 42 H 10.992452 12.210126 13.901719 11.580867 9.477858 43 H 9.605453 11.090998 13.059183 11.496316 9.191044 44 H 5.524104 6.711370 8.681660 7.993025 5.787250 45 H 4.824087 5.490480 7.199784 6.328406 4.282789 46 H 5.802472 6.807022 8.362284 6.283906 3.965613 47 H 5.430519 6.941632 8.820988 7.491736 5.123346 48 H 6.718697 8.074662 9.859154 7.989161 5.622545 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650568 4.327997 47 H 4.723719 6.817600 6.074915 4.769184 4.904312 48 H 3.318259 5.105219 4.706136 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191207180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792780127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000010 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2960. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000086 0.000003924 0.000001257 2 9 0.000002238 0.000003235 0.000001477 3 9 -0.000001444 -0.000001091 -0.000000620 4 8 -0.000000611 -0.000000837 -0.000000366 5 7 0.000003059 -0.000000888 0.000000599 6 7 0.000003186 -0.000002640 -0.000000264 7 7 0.000005185 -0.000002070 0.000000498 8 7 -0.000001040 0.000000772 -0.000000099 9 7 -0.000003035 -0.000005945 -0.000002465 10 6 0.000004482 -0.000002990 -0.000000123 11 6 0.000004704 -0.000000767 0.000000521 12 6 0.000002290 0.000000576 0.000000624 13 6 0.000000216 0.000000693 0.000000316 14 6 -0.000000637 0.000002390 0.000000612 15 6 -0.000002719 0.000002532 0.000000233 16 6 -0.000000885 0.000002167 0.000000506 17 6 -0.000000456 0.000002513 0.000000724 18 6 -0.000001030 0.000000978 0.000000234 19 6 -0.000003041 -0.000004506 -0.000002294 20 6 -0.000001439 -0.000000498 -0.000000468 21 6 -0.000000944 -0.000000531 -0.000000199 22 6 -0.000001347 -0.000001910 -0.000000930 23 6 -0.000002179 -0.000003382 -0.000001401 24 6 -0.000002784 -0.000003321 -0.000001521 25 6 -0.000002138 -0.000002027 -0.000001107 26 6 0.000000282 0.000000933 0.000000328 27 6 -0.000000631 -0.000000245 -0.000000064 28 6 -0.000000450 0.000000016 -0.000000317 29 6 0.000000387 0.000001299 0.000000535 30 6 0.000001294 0.000002379 0.000001174 31 6 0.000001354 0.000002124 0.000000833 32 1 0.000004655 -0.000004641 -0.000000499 33 1 0.000004948 0.000000807 0.000001251 34 1 -0.000000897 -0.000000823 -0.000000479 35 1 0.000000047 0.000003405 0.000001111 36 1 -0.000000215 0.000002979 0.000000921 37 1 -0.000000291 0.000000585 0.000000112 38 1 -0.000001096 -0.000001851 -0.000000860 39 1 -0.000003415 -0.000004412 -0.000002115 40 1 -0.000002629 -0.000001943 -0.000001174 41 1 -0.000001307 -0.000001258 -0.000000637 42 1 0.000000444 0.000001402 0.000000524 43 1 0.000002108 0.000003415 0.000001514 44 1 0.000002911 0.000001637 0.000001139 45 1 0.000002109 -0.000000041 0.000000386 46 1 -0.000003350 0.000001405 -0.000000240 47 1 -0.000003297 0.000003728 0.000000502 48 1 -0.000002678 0.000002724 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005945 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000061 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= 5.50D-11 DEPred=-4.32D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-8.42140710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20340 0.79660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 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 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.414337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901568 8.100682 6.703112 2 9 0 -1.707136 11.025984 3.033202 3 9 0 2.316902 9.183277 -0.078970 4 8 0 1.179266 8.317533 4.484313 5 7 0 1.080578 11.284214 4.983508 6 7 0 2.361971 11.070288 5.345116 7 7 0 2.167759 13.017910 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011942 12.032594 10 6 0 2.969815 12.137002 4.863578 11 6 0 0.986149 12.441974 4.309060 12 6 0 0.046446 10.312764 5.238650 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256769 7.085938 3.485356 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169915 7.374451 8.070354 18 6 0 -0.876122 7.028283 7.795047 19 6 0 2.818158 4.523546 11.316135 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204460 6.282042 10.080698 22 6 0 0.690293 5.670406 10.936740 23 6 0 1.888761 5.153197 10.434667 24 6 0 2.176272 5.255935 9.071137 25 6 0 1.271771 5.867284 8.223119 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991249 28 6 0 1.313089 9.636222 0.689990 29 6 0 0.414739 10.538071 0.151304 30 6 0 -0.614915 11.000272 0.959068 31 6 0 -0.705585 10.541011 2.257563 32 1 0 4.028933 12.287431 4.991132 33 1 0 0.050762 12.814646 3.926062 34 1 0 1.005182 7.864186 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727087 7.230723 8.979674 37 1 0 -1.118489 6.693100 10.485072 38 1 0 0.472180 5.595927 11.992046 39 1 0 3.102216 4.855712 8.684541 40 1 0 1.487712 5.941813 7.167876 41 1 0 1.940024 8.476308 2.378064 42 1 0 0.523891 10.870671 -0.869990 43 1 0 -1.342559 11.711142 0.596738 44 1 0 -0.908165 10.830486 5.204905 45 1 0 0.196296 9.918726 6.241035 46 1 0 -0.403639 6.452333 3.719975 47 1 0 -2.170090 6.510805 3.625972 48 1 0 -1.192590 7.383747 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781975 0.000000 5 N 5.380465 3.411998 5.618819 3.010006 0.000000 6 N 6.194155 4.680230 5.743131 3.117280 1.348515 7 N 7.487590 4.514542 5.759477 4.810694 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520605 9 N 9.329093 12.572119 13.229085 9.013391 10.429965 10 C 7.358594 5.143784 5.794789 4.235357 2.076258 11 C 6.300210 3.299489 5.625373 4.132677 1.343207 12 C 3.965948 2.906498 5.891332 2.415213 1.441611 13 C 3.993324 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753535 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238651 9.477071 4.996610 5.948157 18 C 2.538659 6.272748 8.765817 4.104600 5.463184 19 C 8.172584 11.461543 12.321233 7.984616 9.424859 20 C 3.975885 7.546075 9.495913 4.779377 6.238428 21 C 4.689342 8.627295 10.862471 6.113710 7.256335 22 C 6.060636 9.843567 11.676130 6.991437 8.191956 23 C 6.749772 10.109490 11.267716 6.776660 8.243644 24 C 6.283676 9.210374 9.958326 5.604138 7.365420 25 C 4.971442 7.900716 9.000711 4.471124 6.314647 26 C 5.202104 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828649 2.344278 3.602020 4.779490 4.376236 31 C 5.526342 1.356436 4.054412 3.668097 3.342679 32 H 8.275964 6.190899 6.186498 4.912999 3.114369 33 H 6.216889 2.662089 5.861955 4.670031 2.126249 34 H 4.149046 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053844 6.848244 37 H 4.411789 8.640068 11.384283 6.627788 7.495428 38 H 6.754909 10.700272 12.727196 8.017055 9.046898 39 H 7.106426 9.650894 9.805287 5.772681 7.688322 40 H 4.913501 7.290499 7.981944 3.597318 5.786059 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894435 43 H 7.263177 2.557091 4.498704 5.743642 5.029674 44 H 3.697311 2.322255 6.405755 3.345379 2.051825 45 H 3.621541 3.890921 6.706737 2.572182 2.056183 46 H 4.225613 4.805107 5.412152 2.562962 5.210230 47 H 3.539994 4.577395 6.403265 3.901180 5.932553 48 H 4.648205 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798341 12.007609 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852390 0.000000 11 C 2.201777 1.317803 5.759592 11.722053 2.082169 12 C 2.438614 3.586647 3.289179 9.914111 3.466210 13 C 3.203345 4.417493 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694651 6.888340 3.133747 10.287105 6.728801 16 C 4.966564 6.461946 1.301183 8.865993 6.184528 17 C 6.451677 8.094551 2.300774 7.744592 7.705980 18 C 5.729329 7.612619 1.376286 6.844229 7.034469 19 C 8.872486 11.090185 6.465631 1.159209 9.981142 20 C 6.207570 8.282579 2.455603 5.378172 7.503032 21 C 7.206914 9.241026 3.728765 4.819448 8.460196 22 C 7.951069 10.066776 4.867131 3.501042 9.159497 23 C 7.819170 10.030257 5.070981 2.586522 8.998846 24 C 6.908287 9.155478 4.228859 3.502371 8.104465 25 C 6.045055 8.245786 2.849542 4.821491 7.312950 26 C 3.636322 4.166633 4.412748 11.318212 4.269679 27 C 4.016398 4.537240 5.171994 11.535201 4.479389 28 C 4.982660 4.959587 6.514444 12.860450 5.139794 29 C 5.572311 5.073725 7.181166 13.918531 5.593793 30 C 5.301337 4.735012 6.659631 13.747451 5.421037 31 C 4.384406 4.269165 5.337221 12.509203 4.779861 32 H 2.094159 2.144465 6.873708 10.875405 1.077325 33 H 3.224622 2.146377 6.090477 12.474157 3.139906 34 H 3.481426 5.398650 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338310 8.952413 3.340273 7.704739 8.571378 37 H 7.595560 9.492451 4.074239 5.620215 8.829015 38 H 8.815987 10.882604 5.825165 3.481569 9.991942 39 H 7.093706 9.352244 4.862516 3.484591 8.224017 40 H 5.512535 7.697302 2.492322 5.633413 6.773979 41 H 3.963606 4.904614 4.925249 10.761264 4.543010 42 H 6.484284 5.760039 8.249715 14.926874 6.360813 43 H 6.056512 5.208405 7.413727 14.635990 6.081435 44 H 3.281914 3.901858 3.765090 10.638813 4.106363 45 H 2.611306 4.194431 2.693092 8.934740 3.809271 46 H 5.622739 7.068573 2.925829 9.532215 6.708464 47 H 6.654617 7.842655 3.442582 10.482868 7.720388 48 H 5.887547 6.796171 4.133665 11.228732 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056052 4.643758 4.773399 3.903998 4.683940 18 C 6.702851 4.263111 4.240455 3.656938 4.326853 19 C 10.731116 8.839302 8.886175 8.882826 9.191952 20 C 7.543382 5.242822 5.252543 4.913265 5.438682 21 C 8.524911 6.305165 6.508580 6.130836 6.726971 22 C 9.479864 7.377958 7.568579 7.321301 7.830576 23 C 9.563683 7.550752 7.589124 7.509246 7.869103 24 C 8.702467 6.692955 6.547910 6.559343 6.807029 25 C 7.656891 5.492793 5.293713 5.201153 5.506817 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009358 3.634206 2.525313 3.555684 3.569901 28 C 4.590948 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567136 33 H 1.077275 2.825299 3.694082 4.707778 5.892534 34 H 4.689458 2.631039 1.919767 2.487341 3.018394 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922114 5.584508 5.823329 4.937121 5.689493 37 H 8.696102 6.479506 6.811941 6.305567 7.012095 38 H 10.303436 8.248525 8.534344 8.253700 8.807564 39 H 9.009658 7.140820 6.878920 7.027152 7.141861 40 H 7.118742 4.990429 4.561752 4.567498 4.733091 41 H 4.512774 3.891165 2.721137 3.781800 3.657692 42 H 5.431872 6.152617 5.413148 6.115407 6.038543 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072513 8.468571 7.878821 11.887794 8.745113 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053438 8.487915 7.718817 10.087098 8.021650 33 H 5.477092 7.190430 7.022119 11.446134 8.014724 34 H 2.480549 4.225117 3.214557 7.094110 3.811796 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812469 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590081 43 H 6.472315 8.680228 8.600139 13.560184 9.809270 44 H 3.046099 4.663367 4.600718 9.539922 5.745615 45 H 2.628583 3.926665 3.452490 7.857401 4.313111 46 H 2.745295 4.784959 4.142604 8.473596 5.016054 47 H 2.699471 4.527518 4.395830 9.379255 5.559917 48 H 3.427649 5.714218 5.375813 10.151185 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055600 9.005370 7.893684 6.682489 27 C 8.709649 9.623446 9.377888 8.150412 7.057274 28 C 10.086569 11.005065 10.741864 9.496085 8.423457 29 C 10.820815 11.836204 11.701160 10.515102 9.365092 30 C 10.277855 11.387054 11.412434 10.324427 9.092502 31 C 8.921400 10.049845 10.130360 9.091860 7.832082 32 H 8.938120 9.501674 9.225492 8.337909 7.698440 33 H 8.978841 10.029894 10.219490 9.387423 8.259624 34 H 5.154796 6.032437 5.850375 4.711601 3.528595 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093176 8.715190 7.431275 6.435700 42 H 11.895528 12.902300 12.741572 11.536101 10.405664 43 H 10.987079 12.146549 12.256954 11.219061 9.957263 44 H 6.704991 7.876258 8.210044 7.452324 6.204443 45 H 5.303686 6.351528 6.569722 5.802706 4.636753 46 H 6.366118 7.340967 7.213178 6.059888 4.840205 47 H 6.751260 7.895276 8.042120 7.079222 5.778779 48 H 7.782364 8.869587 8.853209 7.735907 6.466316 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153501 5.153247 5.736248 6.288608 6.283282 33 H 3.376241 4.281204 4.708292 4.423129 3.540922 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258837 9.530389 9.937290 9.110483 37 H 8.322779 9.153677 10.512763 11.131997 10.466618 38 H 10.034783 10.649479 12.031940 12.830871 12.333504 39 H 8.112800 8.187432 9.485098 10.598483 10.547777 40 H 5.856720 6.111264 7.459367 8.456307 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739167 0.000000 33 H 2.919823 4.151888 0.000000 34 H 4.416840 5.368465 5.232425 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333947 8.027181 5.261100 5.198824 37 H 9.092240 9.379546 9.047712 5.700497 6.826216 38 H 10.981855 10.316953 10.832709 7.061371 8.935766 39 H 9.387652 8.350480 9.762126 4.972635 8.039953 40 H 7.076323 7.173764 7.733694 2.705592 5.586093 41 H 3.358089 5.071127 4.978633 3.152772 4.414233 42 H 3.376667 6.974617 5.196634 6.903842 5.945103 43 H 2.129151 6.963888 3.774052 6.532879 4.527394 44 H 2.968444 5.152021 2.547915 3.531931 2.452933 45 H 4.131426 4.675696 3.710342 2.390063 3.254261 46 H 4.352828 7.437197 6.381848 2.560855 3.053911 47 H 4.501098 8.582596 6.690340 3.847684 2.510263 48 H 3.199828 7.603745 5.766103 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846351 10.142969 7.364173 5.437881 42 H 10.992450 12.210117 13.901711 11.580870 9.477863 43 H 9.605451 11.090993 13.059180 11.496325 9.191053 44 H 5.524098 6.711362 8.681662 7.993056 5.787280 45 H 4.824072 5.490462 7.199780 6.328443 4.282829 46 H 5.802476 6.807020 8.362275 6.283878 3.965584 47 H 5.430529 6.941639 8.820985 7.491706 5.123314 48 H 6.718702 8.074662 9.859149 7.989138 5.622523 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650569 4.327995 47 H 4.723718 6.817598 6.074914 4.769185 4.904310 48 H 3.318258 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190986260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792559191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000008 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000085 0.000003846 0.000001218 2 9 0.000002198 0.000003269 0.000001507 3 9 -0.000001451 -0.000001086 -0.000000614 4 8 -0.000000660 -0.000000836 -0.000000400 5 7 0.000003371 -0.000000893 0.000000454 6 7 0.000003265 -0.000002552 -0.000000180 7 7 0.000005285 -0.000002021 0.000000429 8 7 -0.000001127 0.000000759 0.000000079 9 7 -0.000003094 -0.000005887 -0.000002492 10 6 0.000004364 -0.000003268 -0.000000119 11 6 0.000004556 -0.000000482 0.000000721 12 6 0.000002183 0.000000423 0.000000591 13 6 0.000000296 0.000000659 0.000000314 14 6 -0.000000694 0.000002318 0.000000574 15 6 -0.000002650 0.000002552 0.000000273 16 6 -0.000000616 0.000002146 0.000000591 17 6 -0.000000381 0.000002523 0.000000730 18 6 -0.000000945 0.000000963 0.000000031 19 6 -0.000002794 -0.000004689 -0.000002103 20 6 -0.000001420 -0.000000505 -0.000000468 21 6 -0.000000991 -0.000000519 -0.000000357 22 6 -0.000001405 -0.000001900 -0.000000892 23 6 -0.000002269 -0.000003311 -0.000001503 24 6 -0.000002735 -0.000003302 -0.000001592 25 6 -0.000002276 -0.000001929 -0.000001075 26 6 0.000000363 0.000000850 0.000000374 27 6 -0.000000540 -0.000000239 -0.000000244 28 6 -0.000000529 0.000000003 -0.000000127 29 6 0.000000444 0.000001257 0.000000509 30 6 0.000001368 0.000002400 0.000000982 31 6 0.000001248 0.000002206 0.000000944 32 1 0.000004640 -0.000004624 -0.000000532 33 1 0.000004868 0.000000772 0.000001235 34 1 -0.000000907 -0.000000821 -0.000000453 35 1 0.000000012 0.000003472 0.000001102 36 1 -0.000000226 0.000003012 0.000000913 37 1 -0.000000302 0.000000550 0.000000117 38 1 -0.000001095 -0.000001885 -0.000000829 39 1 -0.000003398 -0.000004392 -0.000002092 40 1 -0.000002620 -0.000001926 -0.000001137 41 1 -0.000001330 -0.000001255 -0.000000662 42 1 0.000000421 0.000001410 0.000000550 43 1 0.000002100 0.000003431 0.000001524 44 1 0.000002856 0.000001668 0.000001110 45 1 0.000002114 -0.000000026 0.000000414 46 1 -0.000003375 0.000001408 -0.000000238 47 1 -0.000003340 0.000003698 0.000000500 48 1 -0.000002700 0.000002755 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000014 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.59D-11 DEPred=-2.41D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.77898150D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 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-0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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=-7.802128D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901571 8.100672 6.703109 2 9 0 -1.707133 11.025988 3.033206 3 9 0 2.316897 9.183276 -0.078974 4 8 0 1.179265 8.317528 4.484309 5 7 0 1.080584 11.284210 4.983507 6 7 0 2.361978 11.070280 5.345108 7 7 0 2.167764 13.017907 4.215785 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572291 4.011955 12.032600 10 6 0 2.969822 12.136994 4.863571 11 6 0 0.986153 12.441973 4.309065 12 6 0 0.046450 10.312761 5.238650 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256775 7.085940 3.485353 16 6 0 -1.425139 7.892690 5.822009 17 6 0 -2.169919 7.374443 8.070351 18 6 0 -0.876124 7.028280 7.795046 19 6 0 2.818160 4.523556 11.316140 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204467 6.282032 10.080696 22 6 0 0.690287 5.670399 10.936740 23 6 0 1.888762 5.153204 10.434670 24 6 0 2.176279 5.255951 9.071143 25 6 0 1.271777 5.867297 8.223123 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219463 9.178804 1.991247 28 6 0 1.313086 9.636222 0.689988 29 6 0 0.414737 10.538074 0.151305 30 6 0 -0.614914 11.000277 0.959071 31 6 0 -0.705584 10.541014 2.257566 32 1 0 4.028940 12.287420 4.991119 33 1 0 0.050765 12.814648 3.926074 34 1 0 1.005181 7.864183 5.326170 35 1 0 -2.084650 8.969950 4.122707 36 1 0 -2.727092 7.230711 8.979669 37 1 0 -1.118502 6.693079 10.485068 38 1 0 0.472169 5.595913 11.992044 39 1 0 3.102228 4.855739 8.684549 40 1 0 1.487723 5.941833 7.167881 41 1 0 1.940020 8.476304 2.378059 42 1 0 0.523889 10.870675 -0.869989 43 1 0 -1.342557 11.711149 0.596743 44 1 0 -0.908160 10.830485 5.204908 45 1 0 0.196302 9.918721 6.241035 46 1 0 -0.403646 6.452332 3.719971 47 1 0 -2.170097 6.510809 3.625971 48 1 0 -1.192597 7.383751 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380474 3.411996 5.618818 3.010007 0.000000 6 N 6.194166 4.680226 5.743125 3.117279 1.348515 7 N 7.487599 4.514539 5.759478 4.810696 2.185650 8 N 2.551247 5.224996 7.395853 2.800231 4.520602 9 N 9.329093 12.572115 13.229089 9.013391 10.429957 10 C 7.358604 5.143780 5.794783 4.235358 2.076258 11 C 6.300217 3.299488 5.625377 4.132681 1.343207 12 C 3.965956 2.906498 5.891332 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753530 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996612 5.948163 18 C 2.538659 6.272747 8.765818 4.104602 5.463185 19 C 8.172585 11.461539 12.321237 7.984617 9.424852 20 C 3.975885 7.546073 9.495915 4.779378 6.238426 21 C 4.689341 8.627296 10.862476 6.113714 7.256340 22 C 6.060636 9.843566 11.676135 6.991441 8.191958 23 C 6.749772 10.109487 11.267719 6.776660 8.243638 24 C 6.283677 9.210369 9.958327 5.604135 7.365406 25 C 4.971443 7.900711 9.000711 4.471120 6.314634 26 C 5.202106 2.364524 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828651 2.344278 3.602020 4.779490 4.376233 31 C 5.526345 1.356437 4.054412 3.668097 3.342677 32 H 8.275975 6.190894 6.186489 4.912998 3.114369 33 H 6.216895 2.662090 5.861964 4.670036 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127753 10.550514 6.053846 6.848252 37 H 4.411788 8.640071 11.384289 6.627796 7.495441 38 H 6.754908 10.700273 12.727202 8.017060 9.046905 39 H 7.106427 9.650886 9.805287 5.772675 7.688302 40 H 4.913502 7.290492 7.981942 3.597309 5.786038 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894433 43 H 7.263180 2.557092 4.498704 5.743642 5.029671 44 H 3.697319 2.322255 6.405755 3.345379 2.051825 45 H 3.621551 3.890922 6.706737 2.572182 2.056183 46 H 4.225609 4.805107 5.412152 2.562962 5.210230 47 H 3.539985 4.577395 6.403266 3.901180 5.932553 48 H 4.648200 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683935 0.000000 9 N 9.798335 12.007600 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852383 0.000000 11 C 2.201777 1.317803 5.759590 11.722044 2.082169 12 C 2.438614 3.586648 3.289175 9.914104 3.466210 13 C 3.203343 4.417494 2.956320 9.966143 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694649 6.888340 3.133751 10.287113 6.728800 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451686 8.094557 2.300774 7.744592 7.705989 18 C 5.729333 7.612620 1.376286 6.844230 7.034472 19 C 8.872480 11.090178 6.465632 1.159209 9.981136 20 C 6.207570 8.282577 2.455603 5.378172 7.503033 21 C 7.206924 9.241032 3.728766 4.819448 8.460206 22 C 7.951076 10.066779 4.867131 3.501042 9.159504 23 C 7.819166 10.030250 5.070981 2.586522 8.998842 24 C 6.908273 9.155464 4.228859 3.502371 8.104450 25 C 6.045042 8.245773 2.849542 4.821491 7.312937 26 C 3.636318 4.166633 4.412747 11.318211 4.269676 27 C 4.016392 4.537241 5.171994 11.535203 4.479384 28 C 4.982653 4.959587 6.514444 12.860452 5.139788 29 C 5.572304 5.073723 7.181166 13.918532 5.593786 30 C 5.301331 4.735010 6.659631 13.747450 5.421031 31 C 4.384401 4.269163 5.337220 12.509202 4.779855 32 H 2.094159 2.144465 6.873707 10.875399 1.077325 33 H 3.224622 2.146377 6.090474 12.474146 3.139906 34 H 3.481424 5.398650 1.973874 8.148982 4.725540 35 H 5.067361 5.871767 3.315076 10.915544 6.010552 36 H 7.338321 8.952421 3.340273 7.704739 8.571389 37 H 7.595579 9.492465 4.074239 5.620215 8.829033 38 H 8.815999 10.882612 5.825166 3.481569 9.991954 39 H 7.093684 9.352222 4.862516 3.484592 8.223994 40 H 5.512512 7.697282 2.492322 5.633413 6.773956 41 H 3.963602 4.904617 4.925250 10.761267 4.543007 42 H 6.484276 5.760037 8.249716 14.926875 6.360806 43 H 6.056506 5.208401 7.413726 14.635989 6.081429 44 H 3.281914 3.901857 3.765086 10.638805 4.106363 45 H 2.611308 4.194431 2.693088 8.934731 3.809272 46 H 5.622738 7.068575 2.925834 9.532226 6.708463 47 H 6.654616 7.842655 3.442586 10.482877 7.720387 48 H 5.887544 6.796171 4.133668 11.228741 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056056 4.643763 4.773401 3.903998 4.683937 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731107 8.839295 8.886174 8.882828 9.191959 20 C 7.543378 5.242819 5.252542 4.913266 5.438686 21 C 8.524915 6.305168 6.508583 6.130837 6.726973 22 C 9.479864 7.377959 7.568581 7.321303 7.830579 23 C 9.563676 7.550746 7.589123 7.509247 7.869109 24 C 8.702453 6.692943 6.547906 6.559344 6.807038 25 C 7.656879 5.492781 5.293708 5.201154 5.506825 26 C 3.283855 2.527462 1.516873 2.516005 3.004834 27 C 4.009362 3.634205 2.525313 3.555684 3.569901 28 C 4.590952 4.769947 3.793247 4.696683 4.574078 29 C 4.608504 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637692 7.567134 33 H 1.077275 2.825299 3.694086 4.707780 5.892537 34 H 4.689459 2.631038 1.919766 2.487342 3.018396 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922120 5.584513 5.823331 4.937120 5.689490 37 H 8.696112 6.479515 6.811947 6.305569 7.012094 38 H 10.303441 8.248528 8.534348 8.253701 8.807566 39 H 9.009638 7.140804 6.878913 7.027153 7.141872 40 H 7.118723 4.990412 4.561744 4.567499 4.733103 41 H 4.512779 3.891165 2.721138 3.781800 3.657692 42 H 5.431875 6.152617 5.413148 6.115407 6.038543 43 H 4.442784 5.043029 4.676267 5.094056 5.453806 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210685 46 H 6.176922 4.172755 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534548 10.544231 7.369001 28 C 6.072514 8.468573 7.878822 11.887796 8.745115 29 C 6.522276 8.910684 8.509509 12.907532 9.521504 30 C 5.827670 8.132344 7.910470 12.688687 9.048795 31 C 4.498516 6.779375 6.559883 11.431725 7.715894 32 H 7.053440 8.487925 7.718822 10.087094 8.021652 33 H 5.477092 7.190431 7.022116 11.446124 8.014718 34 H 2.480550 4.225119 3.214558 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274646 9.812473 6.928059 42 H 7.579575 9.970453 9.581590 13.930231 10.590082 43 H 6.472315 8.680229 8.600139 13.560182 9.809270 44 H 3.046099 4.663370 4.600717 9.539914 5.745610 45 H 2.628585 3.926671 3.452491 7.857393 4.313107 46 H 2.745295 4.784958 4.142607 8.473606 5.016059 47 H 2.699471 4.527513 4.395831 9.379263 5.559921 48 H 3.427649 5.714216 5.375815 10.151192 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015838 9.055602 9.005370 7.893681 6.682486 27 C 8.709653 9.623450 9.377890 8.150411 7.057273 28 C 10.086573 11.005069 10.741866 9.496085 8.423456 29 C 10.820818 11.836207 11.701161 10.515101 9.365090 30 C 10.277857 11.387055 11.412433 10.324425 9.092499 31 C 8.921402 10.049846 10.130359 9.091856 7.832079 32 H 8.938133 9.501683 9.225489 8.337895 7.698427 33 H 8.978841 10.029892 10.219481 9.387409 8.259612 34 H 5.154800 6.032440 5.850375 4.711598 3.528592 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911338 4.235939 5.266799 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291216 9.093181 8.715194 7.431275 6.435700 42 H 11.895531 12.902303 12.741573 11.536101 10.405663 43 H 10.987080 12.146549 12.256953 11.219057 9.957260 44 H 6.704991 7.876256 8.210037 7.452312 6.204432 45 H 5.303689 6.351528 6.569715 5.802693 4.636739 46 H 6.366121 7.340972 7.213187 6.059900 4.840216 47 H 6.751260 7.895279 8.042128 7.079234 5.778790 48 H 7.782366 8.869590 8.853216 7.735916 6.466324 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153496 5.153240 5.736239 6.288598 6.283274 33 H 3.376248 4.281212 4.708301 4.423137 3.540929 34 H 3.182158 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235180 8.258839 9.530390 9.937291 9.110484 37 H 8.322785 9.153683 10.512768 11.132002 10.466622 38 H 10.034787 10.649484 12.031945 12.830875 12.333507 39 H 8.112795 8.187429 9.485096 10.598480 10.547772 40 H 5.856713 6.111260 7.459364 8.456304 8.279992 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448511 48 H 2.664249 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739161 0.000000 33 H 2.919828 4.151888 0.000000 34 H 4.416840 5.368464 5.232427 0.000000 35 H 2.801575 7.009689 4.402314 3.495440 0.000000 36 H 7.760881 9.333960 8.027183 5.261103 5.198823 37 H 9.092244 9.379568 9.047718 5.700503 6.826216 38 H 10.981858 10.316969 10.832710 7.061375 8.935766 39 H 9.387646 8.350455 9.762108 4.972629 8.039953 40 H 7.076317 7.173740 7.733677 2.705582 5.586092 41 H 3.358089 5.071122 4.978641 3.152773 4.414233 42 H 3.376667 6.974606 5.196642 6.903842 5.945103 43 H 2.129151 6.963879 3.774056 6.532880 4.527395 44 H 2.968444 5.152022 2.547913 3.531930 2.452932 45 H 4.131425 4.675697 3.710340 2.390061 3.254262 46 H 4.352828 7.437196 6.381852 2.560858 3.053911 47 H 4.501098 8.582594 6.690342 3.847686 2.510264 48 H 3.199828 7.603742 5.766107 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267783 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180140 8.846357 10.142975 7.364172 5.437877 42 H 10.992451 12.210122 13.901716 11.580867 9.477860 43 H 9.605453 11.090997 13.059182 11.496320 9.191048 44 H 5.524102 6.711368 8.681663 7.993040 5.787265 45 H 4.824080 5.490473 7.199783 6.328424 4.282808 46 H 5.802474 6.807020 8.362279 6.283892 3.965599 47 H 5.430524 6.941635 8.820985 7.491721 5.123330 48 H 6.718699 8.074662 9.859151 7.989149 5.622534 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074914 4.769185 4.904311 48 H 3.318258 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190946909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792519849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2964 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 1762. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000003869 0.000001234 2 9 0.000002250 0.000003240 0.000001471 3 9 -0.000001414 -0.000001101 -0.000000643 4 8 -0.000000645 -0.000000826 -0.000000382 5 7 0.000003221 -0.000000827 0.000000490 6 7 0.000003186 -0.000002605 -0.000000211 7 7 0.000005217 -0.000002048 0.000000457 8 7 -0.000001085 0.000000782 -0.000000061 9 7 -0.000003119 -0.000005879 -0.000002528 10 6 0.000004452 -0.000003119 -0.000000131 11 6 0.000004629 -0.000000666 0.000000664 12 6 0.000002255 0.000000497 0.000000596 13 6 0.000000244 0.000000682 0.000000267 14 6 -0.000000681 0.000002355 0.000000610 15 6 -0.000002685 0.000002554 0.000000261 16 6 -0.000000774 0.000002170 0.000000505 17 6 -0.000000447 0.000002529 0.000000731 18 6 -0.000000995 0.000000948 0.000000193 19 6 -0.000002684 -0.000004755 -0.000001984 20 6 -0.000001427 -0.000000510 -0.000000434 21 6 -0.000000984 -0.000000505 -0.000000331 22 6 -0.000001505 -0.000001844 -0.000000880 23 6 -0.000002299 -0.000003299 -0.000001518 24 6 -0.000002729 -0.000003307 -0.000001690 25 6 -0.000002251 -0.000001954 -0.000001101 26 6 0.000000310 0.000000915 0.000000320 27 6 -0.000000624 -0.000000230 -0.000000105 28 6 -0.000000477 -0.000000016 -0.000000186 29 6 0.000000391 0.000001307 0.000000500 30 6 0.000001300 0.000002392 0.000001126 31 6 0.000001320 0.000002135 0.000000916 32 1 0.000004653 -0.000004629 -0.000000512 33 1 0.000004923 0.000000779 0.000001248 34 1 -0.000000896 -0.000000829 -0.000000459 35 1 0.000000044 0.000003428 0.000001112 36 1 -0.000000214 0.000003000 0.000000916 37 1 -0.000000280 0.000000565 0.000000115 38 1 -0.000001083 -0.000001875 -0.000000809 39 1 -0.000003379 -0.000004421 -0.000002097 40 1 -0.000002620 -0.000001939 -0.000001158 41 1 -0.000001315 -0.000001256 -0.000000658 42 1 0.000000436 0.000001411 0.000000518 43 1 0.000002108 0.000003420 0.000001516 44 1 0.000002886 0.000001647 0.000001122 45 1 0.000002110 -0.000000034 0.000000412 46 1 -0.000003363 0.000001402 -0.000000241 47 1 -0.000003318 0.000003711 0.000000499 48 1 -0.000002690 0.000002738 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005879 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 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 Trust test= 0.00D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.28162493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00002 -0.00002 -1.35973 D15 2.78518 -0.00000 0.00000 -0.00002 -0.00002 2.78516 D16 0.73745 -0.00000 0.00000 -0.00002 -0.00002 0.73743 D17 1.69609 -0.00000 0.00000 -0.00002 -0.00002 1.69607 D18 -0.44221 -0.00000 0.00000 -0.00003 -0.00003 -0.44224 D19 -2.48994 -0.00000 0.00000 -0.00003 -0.00003 -2.48997 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.788072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100721 6.703128 2 9 0 -1.707150 11.025969 3.033182 3 9 0 2.316924 9.183278 -0.078955 4 8 0 1.179272 8.317557 4.484329 5 7 0 1.080557 11.284234 4.983511 6 7 0 2.361944 11.070325 5.345151 7 7 0 2.167741 13.017925 4.215780 8 7 0 -0.478477 7.325595 6.511440 9 7 0 3.572280 4.011888 12.032566 10 6 0 2.969789 12.137036 4.863609 11 6 0 0.986134 12.441979 4.309036 12 6 0 0.046427 10.312780 5.238647 13 6 0 0.063906 9.133640 4.236213 14 6 0 -1.255960 8.316074 4.393504 15 6 0 -1.256746 7.085930 3.485365 16 6 0 -1.425135 7.892698 5.822014 17 6 0 -2.169901 7.374485 8.070368 18 6 0 -0.876116 7.028294 7.795051 19 6 0 2.818151 4.523504 11.316114 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204433 6.282077 10.080704 22 6 0 0.690317 5.670427 10.936740 23 6 0 1.888758 5.153169 10.434653 24 6 0 2.176245 5.255871 9.071115 25 6 0 1.271747 5.867234 8.223103 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219477 9.178812 1.991259 28 6 0 1.313102 9.636219 0.689997 29 6 0 0.414746 10.538055 0.151300 30 6 0 -0.614916 11.000252 0.959055 31 6 0 -0.705589 10.541000 2.257552 32 1 0 4.028903 12.287477 4.991185 33 1 0 0.050753 12.814637 3.926011 34 1 0 1.005183 7.864204 5.326185 35 1 0 -2.084650 8.969936 4.122697 36 1 0 -2.727068 7.230768 8.979692 37 1 0 -1.118439 6.693174 10.485089 38 1 0 0.472223 5.595976 11.992052 39 1 0 3.102168 4.855611 8.684508 40 1 0 1.487669 5.941736 7.167854 41 1 0 1.940039 8.476324 2.378084 42 1 0 0.523901 10.870649 -0.869996 43 1 0 -1.342566 11.711112 0.596715 44 1 0 -0.908187 10.830496 5.204890 45 1 0 0.196270 9.918748 6.241035 46 1 0 -0.403611 6.452335 3.719996 47 1 0 -2.170062 6.510790 3.625980 48 1 0 -1.192562 7.383733 2.440350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650077 4.215774 4.781975 0.000000 5 N 5.380431 3.412007 5.618823 3.010000 0.000000 6 N 6.194114 4.680245 5.743161 3.117284 1.348515 7 N 7.487559 4.514555 5.759472 4.810680 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520617 9 N 9.329093 12.572137 13.229064 9.013387 10.429999 10 C 7.358555 5.143802 5.794813 4.235354 2.076258 11 C 6.300183 3.299495 5.625353 4.132661 1.343207 12 C 3.965917 2.906500 5.891334 2.415212 1.441611 13 C 3.993311 2.857417 4.868185 1.404135 2.493409 14 C 2.844067 3.065547 5.789683 2.436926 3.823270 15 C 3.753556 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238647 9.477066 4.996601 5.948134 18 C 2.538659 6.272752 8.765810 4.104595 5.463181 19 C 8.172584 11.461560 12.321213 7.984613 9.424890 20 C 3.975885 7.546084 9.495902 4.779372 6.238438 21 C 4.689343 8.627296 10.862452 6.113692 7.256318 22 C 6.060637 9.843572 11.676108 6.991422 8.191951 23 C 6.749771 10.109505 11.267699 6.776656 8.243670 24 C 6.283674 9.210397 9.958317 5.604148 7.365473 25 C 4.971440 7.900737 9.000705 4.471137 6.314697 26 C 5.202096 2.364524 3.614915 2.348165 2.873065 27 C 6.351919 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067413 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934607 30 C 6.828643 2.344278 3.602020 4.779490 4.376245 31 C 5.526333 1.356437 4.054412 3.668097 3.342688 32 H 8.275922 6.190919 6.186537 4.912999 3.114370 33 H 6.216871 2.662085 5.861915 4.670011 2.126249 34 H 4.149035 4.755141 5.716306 0.971883 3.437981 35 H 2.842796 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127746 10.550509 6.053833 6.848216 37 H 4.411792 8.640058 11.384259 6.627761 7.495383 38 H 6.754911 10.700273 12.727170 8.017033 9.046878 39 H 7.106424 9.650924 9.805283 5.772703 7.688399 40 H 4.913497 7.290528 7.981948 3.597352 5.786137 41 H 6.502929 4.497981 2.584350 2.245048 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263171 2.557091 4.498704 5.743643 5.029685 44 H 3.697282 2.322255 6.405754 3.345378 2.051826 45 H 3.621499 3.890922 6.706740 2.572182 2.056182 46 H 4.225632 4.805107 5.412151 2.562963 5.210228 47 H 3.540028 4.577394 6.403263 3.901181 5.932553 48 H 4.648225 3.725873 4.679930 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683947 0.000000 9 N 9.798366 12.007647 7.607373 0.000000 10 C 1.318799 1.356071 6.144579 10.852418 0.000000 11 C 2.201777 1.317803 5.759605 11.722094 2.082169 12 C 2.438614 3.586647 3.289195 9.914143 3.466210 13 C 3.203353 4.417489 2.956326 9.966150 4.225893 14 C 4.645510 5.818996 2.463977 10.009655 5.716442 15 C 5.694658 6.888336 3.133731 10.287073 6.728806 16 C 4.966557 6.461942 1.301183 8.865992 6.184522 17 C 6.451640 8.094529 2.300774 7.744593 7.705946 18 C 5.729315 7.612616 1.376286 6.844229 7.034457 19 C 8.872507 11.090219 6.465629 1.159209 9.981166 20 C 6.207567 8.282588 2.455602 5.378171 7.503032 21 C 7.206877 9.241006 3.728763 4.819448 8.460160 22 C 7.951044 10.066768 4.867129 3.501043 9.159473 23 C 7.819185 10.030284 5.070979 2.586522 8.998864 24 C 6.908340 9.155535 4.228858 3.502371 8.104520 25 C 6.045105 8.245837 2.849542 4.821490 7.313000 26 C 3.636343 4.166631 4.412749 11.318213 4.269695 27 C 4.016422 4.537233 5.171991 11.535191 4.479406 28 C 4.982689 4.959585 6.514441 12.860438 5.139818 29 C 5.572341 5.073730 7.181165 13.918526 5.593822 30 C 5.301363 4.735023 6.659633 13.747455 5.421064 31 C 4.384429 4.269173 5.337225 12.509211 4.779882 32 H 2.094159 2.144465 6.873712 10.875427 1.077325 33 H 3.224622 2.146376 6.090493 12.474205 3.139906 34 H 3.481433 5.398646 1.973873 8.148980 4.725542 35 H 5.067368 5.871772 3.315078 10.915545 6.010560 36 H 7.338265 8.952385 3.340273 7.704739 8.571336 37 H 7.595490 9.492401 4.074235 5.620216 8.828945 38 H 8.815942 10.882578 5.825163 3.481570 9.991897 39 H 7.093794 9.352329 4.862516 3.484590 8.224108 40 H 5.512625 7.697382 2.492323 5.633413 6.774066 41 H 3.963627 4.904601 4.925244 10.761246 4.543021 42 H 6.484314 5.760045 8.249713 14.926866 6.360844 43 H 6.056538 5.208420 7.413730 14.635999 6.081464 44 H 3.281912 3.901861 3.765110 10.638852 4.106363 45 H 2.611299 4.194432 2.693110 8.934778 3.809267 46 H 5.622745 7.068566 2.925808 9.532173 6.708465 47 H 6.654622 7.842653 3.442564 10.482828 7.720392 48 H 5.887559 6.796168 4.133651 11.228698 6.766923 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435246 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864828 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643741 4.773391 3.903999 4.683948 18 C 6.702854 4.263113 4.240454 3.656936 4.326846 19 C 10.731154 8.839331 8.886181 8.882821 9.191922 20 C 7.543397 5.242836 5.252544 4.913262 5.438666 21 C 8.524904 6.305158 6.508570 6.130832 6.726963 22 C 9.479867 7.377961 7.568573 7.321297 7.830561 23 C 9.563715 7.550778 7.589129 7.509241 7.869076 24 C 8.702523 6.693001 6.547926 6.559339 6.806992 25 C 7.656942 5.492838 5.293730 5.201149 5.506783 26 C 3.283840 2.527463 1.516873 2.516005 3.004834 27 C 4.009339 3.634206 2.525313 3.555683 3.569900 28 C 4.590931 4.769949 3.793248 4.696683 4.574077 29 C 4.608490 5.105634 4.333819 5.071957 5.082032 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268675 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567144 33 H 1.077275 2.825300 3.694068 4.707772 5.892521 34 H 4.689454 2.631046 1.919768 2.487338 3.018385 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584487 5.823319 4.937122 5.689504 37 H 8.696068 6.479476 6.811920 6.305563 7.012098 38 H 10.303426 8.248517 8.534332 8.253695 8.807554 39 H 9.009735 7.140883 6.878946 7.027148 7.141816 40 H 7.118816 4.990496 4.561784 4.567494 4.733045 41 H 4.512752 3.891164 2.721137 3.781799 3.657691 42 H 5.431861 6.152619 5.413148 6.115406 6.038541 43 H 4.442785 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176908 4.172753 2.770280 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164192 1.088442 48 H 5.815889 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265298 6.738287 27 C 4.829363 7.190205 6.534542 10.544219 7.368993 28 C 6.072512 8.468567 7.878816 11.887783 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827669 8.132339 7.910469 12.688692 9.048797 31 C 4.498515 6.779369 6.559884 11.431734 7.715898 32 H 7.053431 8.487875 7.718800 10.087116 8.021642 33 H 5.477094 7.190427 7.022130 11.446178 8.014747 34 H 2.480545 4.225106 3.214550 7.094109 3.811791 35 H 2.117328 4.258736 4.326281 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720410 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812453 6.928046 42 H 7.579573 9.970449 9.581586 13.930223 10.590077 43 H 6.472315 8.680225 8.600140 13.560191 9.809274 44 H 3.046102 4.663357 4.600728 9.539958 5.745636 45 H 2.628576 3.926639 3.452491 7.857438 4.313128 46 H 2.745293 4.784964 4.142592 8.473556 5.016030 47 H 2.699472 4.527533 4.395823 9.379218 5.559899 48 H 3.427650 5.714226 5.375807 10.151153 6.475837 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055591 9.005371 7.893695 6.682500 27 C 8.709633 9.623430 9.377880 8.150413 7.057277 28 C 10.086553 11.005049 10.741854 9.496083 8.423458 29 C 10.820804 11.836193 11.701156 10.515105 9.365096 30 C 10.277848 11.387049 11.412437 10.324438 9.092512 31 C 8.921395 10.049843 10.130366 9.091875 7.832097 32 H 8.938073 9.501638 9.225502 8.337964 7.698488 33 H 8.978848 10.029910 10.219529 9.387478 8.259675 34 H 5.154779 6.032423 5.850372 4.711612 3.528609 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291190 9.093155 8.715175 7.431270 6.435698 42 H 11.895516 12.902288 12.741565 11.536102 10.405666 43 H 10.987075 12.146548 12.256961 11.219074 9.957276 44 H 6.704994 7.876270 8.210077 7.452373 6.204490 45 H 5.303677 6.351532 6.569755 5.802764 4.636810 46 H 6.366103 7.340944 7.213141 6.059840 4.840160 47 H 6.751257 7.895264 8.042088 7.079174 5.778733 48 H 7.782355 8.869571 8.853181 7.735871 6.466283 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153522 5.153274 5.736284 6.288648 6.283317 33 H 3.376214 4.281168 4.708253 4.423093 3.540894 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235172 8.258831 9.530384 9.937286 9.110479 37 H 8.322760 9.153654 10.512741 11.131979 10.466603 38 H 10.034770 10.649458 12.031919 12.830855 12.333495 39 H 8.112818 8.187440 9.485103 10.598492 10.547794 40 H 5.856742 6.111278 7.459377 8.456320 8.280015 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613395 4.718592 5.486201 5.324566 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664248 3.040053 3.796812 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739194 0.000000 33 H 2.919800 4.151888 0.000000 34 H 4.416841 5.368468 5.232419 0.000000 35 H 2.801574 7.009698 4.402312 3.495438 0.000000 36 H 7.760875 9.333897 8.027178 5.261089 5.198827 37 H 9.092225 9.379463 9.047697 5.700471 6.826216 38 H 10.981848 10.316893 10.832715 7.061352 8.935768 39 H 9.387674 8.350575 9.762199 4.972656 8.039954 40 H 7.076346 7.173854 7.733760 2.705628 5.586093 41 H 3.358089 5.071148 4.978598 3.152768 4.414232 42 H 3.376666 6.974660 5.196599 6.903840 5.945102 43 H 2.129151 6.963924 3.774031 6.532880 4.527393 44 H 2.968443 5.152021 2.547923 3.531938 2.452935 45 H 4.131427 4.675690 3.710349 2.390071 3.254258 46 H 4.352828 7.437202 6.381831 2.560843 3.053911 47 H 4.501096 8.582602 6.690330 3.847676 2.510263 48 H 3.199827 7.603759 5.766085 3.659095 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846323 10.142942 7.364176 5.437892 42 H 10.992448 12.210100 13.901695 11.580876 9.477873 43 H 9.605449 11.090982 13.059175 11.496345 9.191072 44 H 5.524084 6.711344 8.681664 7.993118 5.787342 45 H 4.824042 5.490425 7.199770 6.328519 4.282911 46 H 5.802484 6.807016 8.362257 6.283820 3.965524 47 H 5.430548 6.941653 8.820981 7.491644 5.123250 48 H 6.718713 8.074663 9.859137 7.989093 5.622481 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652456 6.241533 4.711629 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650570 4.327992 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318256 5.105215 4.706135 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190527445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792100340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000018 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000150 0.000003638 0.000001106 2 9 0.000002228 0.000003271 0.000001475 3 9 -0.000001287 -0.000001143 -0.000000726 4 8 -0.000000784 -0.000000825 -0.000000444 5 7 0.000003763 -0.000000689 -0.000000048 6 7 0.000003174 -0.000002476 0.000000164 7 7 0.000005401 -0.000001981 0.000000225 8 7 -0.000001227 0.000000742 0.000000114 9 7 -0.000003152 -0.000005833 -0.000002491 10 6 0.000004361 -0.000003543 -0.000000198 11 6 0.000004322 -0.000000228 0.000001304 12 6 0.000002091 0.000000153 0.000000509 13 6 0.000000397 0.000000723 0.000000111 14 6 -0.000000835 0.000002194 0.000000611 15 6 -0.000002555 0.000002613 0.000000339 16 6 -0.000000352 0.000002251 0.000000551 17 6 -0.000000321 0.000002625 0.000000706 18 6 -0.000000937 0.000000854 0.000000053 19 6 -0.000002589 -0.000004841 -0.000002011 20 6 -0.000001348 -0.000000519 -0.000000477 21 6 -0.000001002 -0.000000525 -0.000000531 22 6 -0.000001289 -0.000001952 -0.000000895 23 6 -0.000002470 -0.000003195 -0.000001592 24 6 -0.000002643 -0.000003354 -0.000001490 25 6 -0.000002475 -0.000001795 -0.000001014 26 6 0.000000286 0.000000894 0.000000377 27 6 -0.000000558 -0.000000170 -0.000000307 28 6 -0.000000702 0.000000002 0.000000232 29 6 0.000000408 0.000001299 0.000000416 30 6 0.000001414 0.000002370 0.000000912 31 6 0.000001323 0.000002149 0.000001142 32 1 0.000004630 -0.000004589 -0.000000561 33 1 0.000004827 0.000000657 0.000001207 34 1 -0.000000880 -0.000000844 -0.000000387 35 1 0.000000018 0.000003514 0.000001124 36 1 -0.000000226 0.000003086 0.000000911 37 1 -0.000000327 0.000000544 0.000000122 38 1 -0.000001077 -0.000001899 -0.000000839 39 1 -0.000003420 -0.000004381 -0.000002071 40 1 -0.000002618 -0.000001918 -0.000001136 41 1 -0.000001299 -0.000001279 -0.000000726 42 1 0.000000396 0.000001419 0.000000563 43 1 0.000002107 0.000003433 0.000001513 44 1 0.000002820 0.000001701 0.000001073 45 1 0.000002116 0.000000026 0.000000456 46 1 -0.000003417 0.000001394 -0.000000242 47 1 -0.000003400 0.000003636 0.000000485 48 1 -0.000002744 0.000002792 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005833 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000066 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= 2.77D-11 DEPred=-1.79D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.75497163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38410 0.61590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 -0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -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 0.000027 0.000004 NO Predicted change in Energy=-2.878789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901564 8.100690 6.703115 2 9 0 -1.707140 11.025980 3.033197 3 9 0 2.316908 9.183278 -0.078967 4 8 0 1.179268 8.317538 4.484316 5 7 0 1.080573 11.284219 4.983509 6 7 0 2.361965 11.070297 5.345124 7 7 0 2.167754 13.017914 4.215784 8 7 0 -0.478477 7.325598 6.511440 9 7 0 3.572286 4.011929 12.032588 10 6 0 2.969809 12.137010 4.863586 11 6 0 0.986145 12.441975 4.309056 12 6 0 0.046441 10.312767 5.238649 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316075 4.393502 15 6 0 -1.256764 7.085935 3.485357 16 6 0 -1.425138 7.892692 5.822010 17 6 0 -2.169912 7.374459 8.070357 18 6 0 -0.876121 7.028286 7.795048 19 6 0 2.818156 4.523537 11.316130 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204453 6.282052 10.080699 22 6 0 0.690299 5.670413 10.936741 23 6 0 1.888761 5.153191 10.434664 24 6 0 2.176265 5.255918 9.071132 25 6 0 1.271765 5.867271 8.223115 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313093 9.636222 0.689992 29 6 0 0.414741 10.538068 0.151303 30 6 0 -0.614915 11.000268 0.959065 31 6 0 -0.705586 10.541008 2.257561 32 1 0 4.028925 12.287442 4.991144 33 1 0 0.050759 12.814644 3.926052 34 1 0 1.005182 7.864190 5.326176 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727083 7.230733 8.979678 37 1 0 -1.118476 6.693120 10.485077 38 1 0 0.472191 5.595942 11.992048 39 1 0 3.102203 4.855686 8.684533 40 1 0 1.487701 5.941792 7.167870 41 1 0 1.940027 8.476312 2.378068 42 1 0 0.523894 10.870667 -0.869992 43 1 0 -1.342561 11.711135 0.596732 44 1 0 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6.238649 9.477070 4.996608 5.948151 18 C 2.538659 6.272748 8.765816 4.104599 5.463183 19 C 8.172584 11.461547 12.321229 7.984616 9.424867 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627294 10.862467 6.113705 7.256329 22 C 6.060636 9.843567 11.676125 6.991434 8.191953 23 C 6.749771 10.109493 11.267712 6.776659 8.243649 24 C 6.283676 9.210380 9.958325 5.604141 7.365433 25 C 4.971442 7.900721 9.000710 4.471128 6.314660 26 C 5.202102 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934601 30 C 6.828648 2.344278 3.602020 4.779490 4.376238 31 C 5.526340 1.356436 4.054412 3.668097 3.342681 32 H 8.275954 6.190903 6.186506 4.912999 3.114369 33 H 6.216885 2.662089 5.861947 4.670027 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053841 6.848237 37 H 4.411790 8.640064 11.384277 6.627781 7.495415 38 H 6.754909 10.700271 12.727190 8.017049 9.046891 39 H 7.106426 9.650902 9.805288 5.772688 7.688342 40 H 4.913500 7.290507 7.981946 3.597327 5.786079 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697305 2.322255 6.405754 3.345379 2.051825 45 H 3.621531 3.890921 6.706738 2.572182 2.056183 46 H 4.225617 4.805107 5.412153 2.562962 5.210230 47 H 3.540001 4.577395 6.403265 3.901180 5.932553 48 H 4.648209 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683939 0.000000 9 N 9.798347 12.007618 7.607375 0.000000 10 C 1.318799 1.356072 6.144574 10.852396 0.000000 11 C 2.201777 1.317803 5.759595 11.722063 2.082169 12 C 2.438614 3.586647 3.289182 9.914119 3.466210 13 C 3.203347 4.417492 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694652 6.888339 3.133743 10.287098 6.728802 16 C 4.966562 6.461945 1.301183 8.865993 6.184526 17 C 6.451668 8.094545 2.300774 7.744592 7.705972 18 C 5.729326 7.612618 1.376286 6.844229 7.034465 19 C 8.872491 11.090193 6.465631 1.159209 9.981148 20 C 6.207569 8.282581 2.455603 5.378172 7.503032 21 C 7.206903 9.241019 3.728765 4.819448 8.460186 22 C 7.951062 10.066772 4.867130 3.501042 9.159490 23 C 7.819173 10.030263 5.070981 2.586522 8.998850 24 C 6.908300 9.155493 4.228859 3.502371 8.104479 25 C 6.045068 8.245799 2.849542 4.821491 7.312962 26 C 3.636327 4.166633 4.412748 11.318212 4.269683 27 C 4.016403 4.537238 5.171994 11.535199 4.479392 28 C 4.982666 4.959587 6.514443 12.860448 5.139799 29 C 5.572318 5.073726 7.181166 13.918531 5.593799 30 C 5.301343 4.735015 6.659631 13.747452 5.421043 31 C 4.384411 4.269167 5.337222 12.509205 4.779865 32 H 2.094159 2.144465 6.873709 10.875410 1.077325 33 H 3.224622 2.146377 6.090481 12.474168 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725541 35 H 5.067364 5.871769 3.315077 10.915544 6.010555 36 H 7.338299 8.952406 3.340273 7.704739 8.571367 37 H 7.595541 9.492436 4.074237 5.620215 8.828996 38 H 8.815974 10.882595 5.825164 3.481569 9.991929 39 H 7.093729 9.352266 4.862516 3.484591 8.224041 40 H 5.512559 7.697323 2.492323 5.633413 6.774002 41 H 3.963611 4.904611 4.925248 10.761261 4.543012 42 H 6.484290 5.760040 8.249715 14.926873 6.360820 43 H 6.056518 5.208409 7.413727 14.635993 6.081442 44 H 3.281913 3.901858 3.765095 10.638822 4.106363 45 H 2.611304 4.194431 2.693096 8.934749 3.809270 46 H 5.622741 7.068572 2.925824 9.532206 6.708464 47 H 6.654618 7.842655 3.442578 10.482859 7.720389 48 H 5.887549 6.796171 4.133662 11.228725 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643754 4.773397 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656938 4.326851 19 C 10.731124 8.839309 8.886177 8.882825 9.191946 20 C 7.543385 5.242825 5.252543 4.913264 5.438679 21 C 8.524908 6.305162 6.508577 6.130835 6.726970 22 C 9.479863 7.377958 7.568577 7.321300 7.830573 23 C 9.563690 7.550758 7.589126 7.509245 7.869097 24 C 8.702481 6.692966 6.547915 6.559342 6.807020 25 C 7.656904 5.492804 5.293717 5.201152 5.506809 26 C 3.283850 2.527462 1.516873 2.516005 3.004834 27 C 4.009354 3.634206 2.525313 3.555684 3.569901 28 C 4.590944 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567138 33 H 1.077275 2.825299 3.694079 4.707777 5.892532 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584502 5.823327 4.937121 5.689496 37 H 8.696091 6.479497 6.811935 6.305566 7.012096 38 H 10.303431 8.248522 8.534341 8.253699 8.807562 39 H 9.009678 7.140836 6.878927 7.027151 7.141851 40 H 7.118761 4.990446 4.561761 4.567498 4.733081 41 H 4.512770 3.891164 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190209 6.534546 10.544227 7.368999 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910469 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431728 7.715895 32 H 7.053436 8.487905 7.718813 10.087102 8.021648 33 H 5.477092 7.190428 7.022121 11.446144 8.014728 34 H 2.480548 4.225114 3.214555 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812466 6.928055 42 H 7.579574 9.970451 9.581588 13.930228 10.590081 43 H 6.472315 8.680227 8.600139 13.560186 9.809271 44 H 3.046100 4.663364 4.600720 9.539930 5.745619 45 H 2.628581 3.926658 3.452490 7.857410 4.313115 46 H 2.745294 4.784960 4.142601 8.473588 5.016049 47 H 2.699471 4.527522 4.395829 9.379247 5.559913 48 H 3.427649 5.714220 5.375812 10.151178 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893687 6.682492 27 C 8.709645 9.623442 9.377887 8.150413 7.057276 28 C 10.086565 11.005062 10.741862 9.496085 8.423458 29 C 10.820812 11.836201 11.701159 10.515104 9.365093 30 C 10.277853 11.387052 11.412435 10.324431 9.092505 31 C 8.921398 10.049844 10.130362 9.091864 7.832086 32 H 8.938108 9.501664 9.225494 8.337923 7.698452 33 H 8.978841 10.029896 10.219498 9.387436 8.259637 34 H 5.154791 6.032433 5.850374 4.711604 3.528599 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291206 9.093171 8.715187 7.431275 6.435701 42 H 11.895524 12.902297 12.741570 11.536102 10.405665 43 H 10.987077 12.146548 12.256956 11.219064 9.957267 44 H 6.704991 7.876260 8.210051 7.452336 6.204455 45 H 5.303682 6.351527 6.569729 5.802721 4.636767 46 H 6.366115 7.340962 7.213170 6.059877 4.840194 47 H 6.751260 7.895275 8.042113 7.079211 5.778768 48 H 7.782362 8.869584 8.853203 7.735899 6.466309 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153252 5.736255 6.288616 6.283290 33 H 3.376236 4.281196 4.708284 4.423122 3.540917 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110481 37 H 8.322773 9.153671 10.512757 11.131992 10.466613 38 H 10.034780 10.649474 12.031935 12.830867 12.333501 39 H 8.112805 8.187435 9.485100 10.598487 10.547782 40 H 5.856726 6.111269 7.459371 8.456312 8.280002 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739173 0.000000 33 H 2.919818 4.151888 0.000000 34 H 4.416840 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333935 8.027179 5.261098 5.198824 37 H 9.092235 9.379523 9.047705 5.700490 6.826215 38 H 10.981853 10.316937 10.832708 7.061366 8.935766 39 H 9.387658 8.350505 9.762145 4.972641 8.039954 40 H 7.076330 7.173788 7.733711 2.705602 5.586093 41 H 3.358089 5.071131 4.978626 3.152771 4.414233 42 H 3.376667 6.974626 5.196627 6.903841 5.945103 43 H 2.129151 6.963896 3.774048 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254260 46 H 4.352828 7.437199 6.381845 2.560853 3.053911 47 H 4.501097 8.582597 6.690338 3.847683 2.510263 48 H 3.199827 7.603748 5.766100 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846344 10.142962 7.364175 5.437885 42 H 10.992450 12.210112 13.901707 11.580872 9.477866 43 H 9.605450 11.090989 13.059178 11.496331 9.191059 44 H 5.524094 6.711355 8.681661 7.993072 5.787296 45 H 4.824064 5.490451 7.199776 6.328462 4.282850 46 H 5.802478 6.807020 8.362272 6.283865 3.965570 47 H 5.430534 6.941643 8.820986 7.491691 5.123299 48 H 6.718705 8.074663 9.859147 7.989128 5.622514 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650569 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105217 4.706136 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190782797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792355726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000014 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1711 1593. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000051 0.000003828 0.000001197 2 9 0.000002224 0.000003259 0.000001488 3 9 -0.000001390 -0.000001110 -0.000000654 4 8 -0.000000678 -0.000000844 -0.000000404 5 7 0.000003298 -0.000000817 0.000000345 6 7 0.000003231 -0.000002581 -0.000000096 7 7 0.000005281 -0.000002052 0.000000397 8 7 -0.000001137 0.000000745 0.000000048 9 7 -0.000003100 -0.000005893 -0.000002496 10 6 0.000004421 -0.000003191 -0.000000154 11 6 0.000004560 -0.000000529 0.000000814 12 6 0.000002160 0.000000391 0.000000581 13 6 0.000000309 0.000000744 0.000000268 14 6 -0.000000704 0.000002298 0.000000592 15 6 -0.000002631 0.000002555 0.000000272 16 6 -0.000000639 0.000002184 0.000000546 17 6 -0.000000344 0.000002530 0.000000721 18 6 -0.000000981 0.000000938 0.000000129 19 6 -0.000002748 -0.000004712 -0.000002074 20 6 -0.000001412 -0.000000499 -0.000000489 21 6 -0.000000962 -0.000000523 -0.000000373 22 6 -0.000001405 -0.000001889 -0.000000886 23 6 -0.000002338 -0.000003277 -0.000001505 24 6 -0.000002724 -0.000003319 -0.000001616 25 6 -0.000002312 -0.000001920 -0.000001058 26 6 0.000000282 0.000000911 0.000000360 27 6 -0.000000587 -0.000000221 -0.000000180 28 6 -0.000000569 0.000000027 -0.000000112 29 6 0.000000413 0.000001282 0.000000495 30 6 0.000001357 0.000002373 0.000001051 31 6 0.000001343 0.000002134 0.000000949 32 1 0.000004640 -0.000004624 -0.000000527 33 1 0.000004900 0.000000743 0.000001237 34 1 -0.000000892 -0.000000827 -0.000000445 35 1 0.000000020 0.000003462 0.000001111 36 1 -0.000000226 0.000003025 0.000000913 37 1 -0.000000301 0.000000561 0.000000121 38 1 -0.000001081 -0.000001878 -0.000000839 39 1 -0.000003398 -0.000004407 -0.000002090 40 1 -0.000002618 -0.000001936 -0.000001142 41 1 -0.000001305 -0.000001267 -0.000000672 42 1 0.000000422 0.000001408 0.000000548 43 1 0.000002103 0.000003426 0.000001514 44 1 0.000002898 0.000001651 0.000001113 45 1 0.000002115 -0.000000012 0.000000408 46 1 -0.000003389 0.000001411 -0.000000242 47 1 -0.000003348 0.000003687 0.000000498 48 1 -0.000002707 0.000002753 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005893 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 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= -3.32D-11 DEPred=-2.88D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.56368866D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 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3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.389416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100710 6.703123 2 9 0 -1.707147 11.025972 3.033186 3 9 0 2.316919 9.183279 -0.078959 4 8 0 1.179271 8.317552 4.484325 5 7 0 1.080561 11.284229 4.983510 6 7 0 2.361950 11.070317 5.345144 7 7 0 2.167745 13.017922 4.215781 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572280 4.011899 12.032573 10 6 0 2.969795 12.137028 4.863602 11 6 0 0.986137 12.441978 4.309043 12 6 0 0.046431 10.312776 5.238647 13 6 0 0.063906 9.133638 4.236212 14 6 0 -1.255961 8.316074 4.393503 15 6 0 -1.256751 7.085931 3.485363 16 6 0 -1.425135 7.892696 5.822012 17 6 0 -2.169904 7.374477 8.070365 18 6 0 -0.876117 7.028292 7.795050 19 6 0 2.818152 4.523513 11.316119 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204438 6.282071 10.080703 22 6 0 0.690312 5.670424 10.936741 23 6 0 1.888758 5.153176 10.434656 24 6 0 2.176251 5.255884 9.071120 25 6 0 1.271752 5.867244 8.223107 26 6 0 0.189272 9.631603 2.808901 27 6 0 1.219474 9.178811 1.991256 28 6 0 1.313099 9.636220 0.689995 29 6 0 0.414744 10.538059 0.151301 30 6 0 -0.614917 11.000257 0.959058 31 6 0 -0.705588 10.541002 2.257555 32 1 0 4.028909 12.287466 4.991173 33 1 0 0.050754 12.814639 3.926023 34 1 0 1.005183 7.864200 5.326182 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727072 7.230757 8.979688 37 1 0 -1.118449 6.693161 10.485085 38 1 0 0.472214 5.595968 11.992051 39 1 0 3.102177 4.855630 8.684516 40 1 0 1.487678 5.941750 7.167859 41 1 0 1.940036 8.476321 2.378079 42 1 0 0.523898 10.870654 -0.869995 43 1 0 -1.342565 11.711119 0.596720 44 1 0 -0.908182 10.830494 5.204893 45 1 0 0.196275 9.918742 6.241035 46 1 0 -0.403617 6.452334 3.719990 47 1 0 -2.170069 6.510793 3.625978 48 1 0 -1.192569 7.383736 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842748 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380439 3.412005 5.618822 3.010001 0.000000 6 N 6.194123 4.680242 5.743155 3.117284 1.348515 7 N 7.487566 4.514552 5.759473 4.810683 2.185650 8 N 2.551247 5.225004 7.395848 2.800232 4.520614 9 N 9.329093 12.572133 13.229071 9.013390 10.429993 10 C 7.358564 5.143798 5.794807 4.235355 2.076258 11 C 6.300190 3.299495 5.625358 4.132665 1.343207 12 C 3.965924 2.906500 5.891333 2.415212 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753551 3.991395 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238647 9.477067 4.996603 5.948139 18 C 2.538659 6.272751 8.765812 4.104596 5.463181 19 C 8.172584 11.461557 12.321220 7.984615 9.424884 20 C 3.975885 7.546082 9.495905 4.779373 6.238435 21 C 4.689343 8.627295 10.862457 6.113696 7.256320 22 C 6.060637 9.843570 11.676114 6.991426 8.191951 23 C 6.749771 10.109502 11.267704 6.776658 8.243664 24 C 6.283674 9.210393 9.958321 5.604147 7.365463 25 C 4.971440 7.900733 9.000708 4.471135 6.314687 26 C 5.202097 2.364524 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934606 30 C 6.828644 2.344278 3.602020 4.779490 4.376243 31 C 5.526335 1.356437 4.054412 3.668097 3.342686 32 H 8.275932 6.190915 6.186528 4.912999 3.114370 33 H 6.216876 2.662087 5.861924 4.670016 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127747 10.550510 6.053835 6.848222 37 H 4.411791 8.640058 11.384264 6.627766 7.495391 38 H 6.754910 10.700272 12.727176 8.017038 9.046881 39 H 7.106424 9.650919 9.805287 5.772700 7.688385 40 H 4.913498 7.290523 7.981949 3.597346 5.786122 41 H 6.502931 4.497981 2.584349 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894442 43 H 7.263172 2.557091 4.498704 5.743642 5.029683 44 H 3.697290 2.322254 6.405754 3.345378 2.051825 45 H 3.621509 3.890921 6.706740 2.572183 2.056182 46 H 4.225627 4.805107 5.412152 2.562963 5.210229 47 H 3.540019 4.577394 6.403264 3.901181 5.932553 48 H 4.648219 3.725873 4.679932 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683944 0.000000 9 N 9.798361 12.007640 7.607373 0.000000 10 C 1.318799 1.356072 6.144577 10.852413 0.000000 11 C 2.201777 1.317803 5.759602 11.722086 2.082169 12 C 2.438614 3.586647 3.289191 9.914137 3.466210 13 C 3.203352 4.417490 2.956325 9.966150 4.225892 14 C 4.645509 5.818996 2.463978 10.009657 5.716441 15 C 5.694656 6.888337 3.133735 10.287081 6.728805 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451647 8.094533 2.300774 7.744592 7.705953 18 C 5.729318 7.612616 1.376286 6.844229 7.034459 19 C 8.872503 11.090212 6.465630 1.159209 9.981161 20 C 6.207567 8.282585 2.455602 5.378171 7.503031 21 C 7.206883 9.241009 3.728763 4.819448 8.460166 22 C 7.951048 10.066768 4.867129 3.501042 9.159477 23 C 7.819182 10.030278 5.070980 2.586522 8.998860 24 C 6.908330 9.155524 4.228858 3.502371 8.104509 25 C 6.045095 8.245826 2.849542 4.821491 7.312990 26 C 3.636338 4.166632 4.412749 11.318214 4.269691 27 C 4.016417 4.537235 5.171992 11.535195 4.479402 28 C 4.982683 4.959586 6.514442 12.860442 5.139813 29 C 5.572335 5.073729 7.181165 13.918529 5.593816 30 C 5.301358 4.735021 6.659632 13.747455 5.421059 31 C 4.384424 4.269171 5.337224 12.509210 4.779877 32 H 2.094159 2.144465 6.873710 10.875424 1.077325 33 H 3.224622 2.146377 6.090489 12.474195 3.139906 34 H 3.481430 5.398646 1.973874 8.148981 4.725541 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338274 8.952391 3.340273 7.704739 8.571345 37 H 7.595503 9.492409 4.074235 5.620216 8.828958 38 H 8.815950 10.882582 5.825163 3.481570 9.991905 39 H 7.093777 9.352313 4.862516 3.484590 8.224090 40 H 5.512607 7.697367 2.492323 5.633413 6.774049 41 H 3.963623 4.904604 4.925246 10.761253 4.543018 42 H 6.484308 5.760044 8.249714 14.926870 6.360838 43 H 6.056533 5.208418 7.413729 14.635998 6.081458 44 H 3.281912 3.901860 3.765106 10.638844 4.106363 45 H 2.611301 4.194432 2.693105 8.934771 3.809268 46 H 5.622744 7.068568 2.925813 9.532184 6.708465 47 H 6.654621 7.842654 3.442569 10.482838 7.720391 48 H 5.887556 6.796169 4.133655 11.228707 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643745 4.773393 3.903999 4.683946 18 C 6.702853 4.263112 4.240454 3.656937 4.326848 19 C 10.731146 8.839325 8.886180 8.882822 9.191930 20 C 7.543393 5.242832 5.252544 4.913263 5.438670 21 C 8.524904 6.305159 6.508572 6.130833 6.726966 22 C 9.479865 7.377960 7.568574 7.321298 7.830565 23 C 9.563708 7.550772 7.589129 7.509242 7.869083 24 C 8.702511 6.692992 6.547924 6.559340 6.807001 25 C 7.656932 5.492829 5.293727 5.201151 5.506791 26 C 3.283843 2.527463 1.516873 2.516005 3.004834 27 C 4.009344 3.634206 2.525313 3.555684 3.569901 28 C 4.590935 4.769949 3.793248 4.696683 4.574077 29 C 4.608494 5.105634 4.333819 5.071958 5.082032 30 C 3.983006 4.384620 3.832076 4.405813 4.702777 31 C 3.268677 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567142 33 H 1.077275 2.825299 3.694071 4.707773 5.892524 34 H 4.689455 2.631044 1.919768 2.487339 3.018388 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922100 5.584491 5.823322 4.937122 5.689501 37 H 8.696073 6.479481 6.811924 6.305563 7.012098 38 H 10.303426 8.248517 8.534334 8.253696 8.807557 39 H 9.009720 7.140871 6.878942 7.027149 7.141827 40 H 7.118802 4.990483 4.561778 4.567496 4.733056 41 H 4.512758 3.891164 2.721137 3.781800 3.657692 42 H 5.431865 6.152618 5.413148 6.115406 6.038541 43 H 4.442787 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176912 4.172754 2.770280 2.157229 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534543 10.544223 7.368995 28 C 6.072513 8.468568 7.878817 11.887787 8.745109 29 C 6.522275 8.910680 8.509506 12.907529 9.521501 30 C 5.827669 8.132340 7.910469 12.688692 9.048797 31 C 4.498515 6.779370 6.559883 11.431733 7.715897 32 H 7.053432 8.487883 7.718803 10.087113 8.021643 33 H 5.477093 7.190427 7.022127 11.446169 8.014741 34 H 2.480546 4.225109 3.214552 7.094110 3.811792 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812459 6.928049 42 H 7.579574 9.970449 9.581587 13.930226 10.590079 43 H 6.472314 8.680225 8.600139 13.560190 9.809273 44 H 3.046101 4.663359 4.600726 9.539951 5.745631 45 H 2.628577 3.926644 3.452491 7.857431 4.313124 46 H 2.745294 4.784963 4.142595 8.473566 5.016036 47 H 2.699472 4.527530 4.395825 9.379227 5.559904 48 H 3.427650 5.714224 5.375809 10.151161 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005372 7.893694 6.682499 27 C 8.709637 9.623434 9.377883 8.150414 7.057278 28 C 10.086557 11.005054 10.741857 9.496085 8.423459 29 C 10.820806 11.836196 11.701158 10.515106 9.365096 30 C 10.277849 11.387050 11.412437 10.324437 9.092511 31 C 8.921395 10.049843 10.130365 9.091873 7.832095 32 H 8.938082 9.501645 9.225500 8.337953 7.698478 33 H 8.978844 10.029905 10.219520 9.387467 8.259665 34 H 5.154783 6.032426 5.850374 4.711611 3.528607 35 H 6.801296 8.063397 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079687 41 H 8.291195 9.093160 8.715180 7.431273 6.435700 42 H 11.895518 12.902291 12.741568 11.536104 10.405667 43 H 10.987075 12.146547 12.256960 11.219072 9.957274 44 H 6.704993 7.876267 8.210070 7.452363 6.204480 45 H 5.303678 6.351530 6.569748 5.802752 4.636798 46 H 6.366108 7.340951 7.213151 6.059852 4.840171 47 H 6.751259 7.895268 8.042096 7.079185 5.778744 48 H 7.782358 8.869576 8.853188 7.735880 6.466291 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153517 5.153267 5.736276 6.288639 6.283310 33 H 3.376220 4.281177 4.708263 4.423102 3.540902 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036204 36 H 7.235173 8.258832 9.530385 9.937287 9.110479 37 H 8.322763 9.153659 10.512745 11.131982 10.466605 38 H 10.034773 10.649463 12.031924 12.830859 12.333497 39 H 8.112816 8.187440 9.485104 10.598493 10.547792 40 H 5.856739 6.111277 7.459377 8.456319 8.280012 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125043 5.452247 46 H 3.359964 3.613395 4.718593 5.486202 5.324565 47 H 3.996693 4.612986 5.524559 5.913840 5.448509 48 H 2.664249 3.040054 3.796813 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739188 0.000000 33 H 2.919806 4.151888 0.000000 34 H 4.416841 5.368466 5.232420 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760875 9.333908 8.027177 5.261091 5.198826 37 H 9.092227 9.379478 9.047697 5.700476 6.826215 38 H 10.981849 10.316904 10.832712 7.061356 8.935767 39 H 9.387671 8.350557 9.762185 4.972653 8.039954 40 H 7.076342 7.173836 7.733747 2.705622 5.586093 41 H 3.358089 5.071142 4.978606 3.152769 4.414233 42 H 3.376666 6.974651 5.196608 6.903840 5.945102 43 H 2.129151 6.963916 3.774037 6.532880 4.527394 44 H 2.968443 5.152021 2.547921 3.531936 2.452934 45 H 4.131426 4.675691 3.710347 2.390069 3.254258 46 H 4.352828 7.437201 6.381835 2.560847 3.053911 47 H 4.501096 8.582601 6.690333 3.847679 2.510263 48 H 3.199827 7.603756 5.766089 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846329 10.142948 7.364178 5.437892 42 H 10.992448 12.210103 13.901699 11.580877 9.477872 43 H 9.605449 11.090983 13.059176 11.496343 9.191069 44 H 5.524087 6.711346 8.681663 7.993106 5.787330 45 H 4.824048 5.490431 7.199771 6.328504 4.282895 46 H 5.802482 6.807018 8.362263 6.283834 3.965538 47 H 5.430544 6.941651 8.820983 7.491658 5.123265 48 H 6.718710 8.074663 9.859141 7.989104 5.622491 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327993 47 H 4.723718 6.817596 6.074912 4.769187 4.904307 48 H 3.318257 5.105216 4.706135 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190275681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791848598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000008 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3535 3344. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 0.000003748 0.000001169 2 9 0.000002195 0.000003285 0.000001509 3 9 -0.000001390 -0.000001108 -0.000000656 4 8 -0.000000715 -0.000000816 -0.000000433 5 7 0.000003650 -0.000000795 0.000000244 6 7 0.000003250 -0.000002500 -0.000000072 7 7 0.000005362 -0.000001982 0.000000351 8 7 -0.000001179 0.000000782 0.000000086 9 7 -0.000003100 -0.000005868 -0.000002468 10 6 0.000004320 -0.000003469 -0.000000131 11 6 0.000004414 -0.000000328 0.000000981 12 6 0.000002124 0.000000285 0.000000551 13 6 0.000000353 0.000000648 0.000000232 14 6 -0.000000774 0.000002254 0.000000592 15 6 -0.000002597 0.000002589 0.000000313 16 6 -0.000000451 0.000002162 0.000000590 17 6 -0.000000398 0.000002561 0.000000730 18 6 -0.000000931 0.000000929 -0.000000017 19 6 -0.000002870 -0.000004650 -0.000002226 20 6 -0.000001383 -0.000000521 -0.000000452 21 6 -0.000001006 -0.000000538 -0.000000397 22 6 -0.000001232 -0.000001989 -0.000000938 23 6 -0.000002284 -0.000003300 -0.000001509 24 6 -0.000002701 -0.000003338 -0.000001390 25 6 -0.000002315 -0.000001885 -0.000001039 26 6 0.000000383 0.000000832 0.000000384 27 6 -0.000000517 -0.000000218 -0.000000320 28 6 -0.000000608 -0.000000021 0.000000087 29 6 0.000000449 0.000001267 0.000000459 30 6 0.000001396 0.000002408 0.000000894 31 6 0.000001228 0.000002215 0.000001055 32 1 0.000004635 -0.000004604 -0.000000554 33 1 0.000004819 0.000000727 0.000001220 34 1 -0.000000902 -0.000000833 -0.000000415 35 1 0.000000008 0.000003508 0.000001104 36 1 -0.000000233 0.000003050 0.000000917 37 1 -0.000000327 0.000000540 0.000000115 38 1 -0.000001105 -0.000001891 -0.000000847 39 1 -0.000003432 -0.000004356 -0.000002086 40 1 -0.000002618 -0.000001907 -0.000001146 41 1 -0.000001334 -0.000001256 -0.000000699 42 1 0.000000406 0.000001420 0.000000553 43 1 0.000002103 0.000003436 0.000001526 44 1 0.000002812 0.000001690 0.000001084 45 1 0.000002116 -0.000000010 0.000000450 46 1 -0.000003394 0.000001402 -0.000000238 47 1 -0.000003371 0.000003668 0.000000495 48 1 -0.000002724 0.000002778 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000053 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= 6.00D-11 DEPred=-3.39D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.39309700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22899 0.00000 0.00000 -0.00003 -0.00003 1.22896 D6 -0.86698 -0.00000 0.00000 -0.00003 -0.00003 -0.86701 D7 -2.94914 -0.00000 0.00000 -0.00003 -0.00003 -2.94917 D8 0.00639 -0.00000 0.00000 -0.00001 -0.00001 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00001 0.00001 -0.00825 D11 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 -0.00001 -0.00001 0.08102 D14 -1.35972 0.00000 0.00000 0.00004 0.00004 -1.35968 D15 2.78516 0.00000 0.00000 0.00004 0.00004 2.78520 D16 0.73743 0.00000 0.00000 0.00004 0.00004 0.73747 D17 1.69607 0.00000 0.00000 0.00004 0.00004 1.69611 D18 -0.44223 0.00000 0.00000 0.00005 0.00005 -0.44219 D19 -2.48996 0.00000 0.00000 0.00005 0.00005 -2.48991 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 0.00001 0.00001 3.13515 D26 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D27 -3.13911 0.00000 0.00000 0.00001 0.00001 -3.13910 D28 0.01037 0.00000 0.00000 0.00000 0.00000 0.01037 D29 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0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.12248 0.00000 0.00000 -0.00000 -0.00000 -3.12249 D88 0.01157 -0.00000 0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.991917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901588 8.100629 6.703090 2 9 0 -1.707118 11.026004 3.033228 3 9 0 2.316875 9.183277 -0.078991 4 8 0 1.179259 8.317501 4.484291 5 7 0 1.080606 11.284188 4.983505 6 7 0 2.362008 11.070239 5.345069 7 7 0 2.167782 13.017892 4.215793 8 7 0 -0.478477 7.325603 6.511441 9 7 0 3.572299 4.012013 12.032631 10 6 0 2.969849 12.136957 4.863537 11 6 0 0.986168 12.441968 4.309093 12 6 0 0.046470 10.312742 5.238654 13 6 0 0.063910 9.133615 4.236204 14 6 0 -1.255972 8.316076 4.393500 15 6 0 -1.256800 7.085947 3.485342 16 6 0 -1.425142 7.892681 5.822005 17 6 0 -2.169934 7.374406 8.070336 18 6 0 -0.876130 7.028268 7.795040 19 6 0 2.818166 4.523602 11.316163 20 6 0 0.069861 6.386681 8.713200 21 6 0 -0.204494 6.281999 10.080690 22 6 0 0.690263 5.670381 10.936741 23 6 0 1.888766 5.153234 10.434686 24 6 0 2.176306 5.256016 9.071166 25 6 0 1.271801 5.867347 8.223140 26 6 0 0.189268 9.631599 2.808898 27 6 0 1.219453 9.178799 1.991235 28 6 0 1.313072 9.636227 0.689981 29 6 0 0.414730 10.538092 0.151310 30 6 0 -0.614912 11.000299 0.959086 31 6 0 -0.705578 10.541026 2.257578 32 1 0 4.028972 12.287371 4.991060 33 1 0 0.050772 12.814659 3.926133 34 1 0 1.005181 7.864163 5.326157 35 1 0 -2.084650 8.969961 4.122715 36 1 0 -2.727113 7.230663 8.979648 37 1 0 -1.118551 6.693006 10.485052 38 1 0 0.472126 5.595867 11.992039 39 1 0 3.102276 4.855842 8.684584 40 1 0 1.487767 5.941910 7.167904 41 1 0 1.940004 8.476287 2.378037 42 1 0 0.523878 10.870701 -0.869982 43 1 0 -1.342550 11.711182 0.596768 44 1 0 -0.908137 10.830472 5.204924 45 1 0 0.196330 9.918696 6.241035 46 1 0 -0.403676 6.452329 3.719947 47 1 0 -2.170127 6.510825 3.625961 48 1 0 -1.192628 7.383767 2.440331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842775 0.000000 3 F 8.625608 5.410552 0.000000 4 O 4.650098 4.215774 4.781975 0.000000 5 N 5.380510 3.411986 5.618813 3.010014 0.000000 6 N 6.194211 4.680209 5.743091 3.117275 1.348515 7 N 7.487632 4.514524 5.759485 4.810712 2.185649 8 N 2.551247 5.224988 7.395860 2.800230 4.520589 9 N 9.329093 12.572095 13.229114 9.013396 10.429920 10 C 7.358646 5.143760 5.794755 4.235361 2.076257 11 C 6.300245 3.299481 5.625401 4.132700 1.343207 12 C 3.965989 2.906496 5.891330 2.415215 1.441612 13 C 3.993340 2.857416 4.868185 1.404135 2.493410 14 C 2.844060 3.065547 5.789684 2.436923 3.823270 15 C 3.753507 3.991396 5.465749 2.906718 5.033209 16 C 1.731891 4.204105 7.105637 2.958522 4.299323 17 C 1.712331 6.238655 9.477077 4.996623 5.948187 18 C 2.538659 6.272742 8.765827 4.104608 5.463186 19 C 8.172585 11.461520 12.321259 7.984621 9.424818 20 C 3.975885 7.546062 9.495928 4.779383 6.238414 21 C 4.689340 8.627293 10.862497 6.113732 7.256354 22 C 6.060635 9.843559 11.676158 6.991457 8.191961 23 C 6.749772 10.109470 11.267739 6.776665 8.243609 24 C 6.283678 9.210345 9.958340 5.604126 7.365351 25 C 4.971445 7.900689 9.000719 4.471108 6.314582 26 C 5.202114 2.364523 3.614915 2.348164 2.873055 27 C 6.351929 3.614241 2.343116 2.637949 3.661369 28 C 7.501927 4.067412 1.343168 4.019171 4.604798 29 C 7.737248 3.611890 2.346640 4.928514 4.934588 30 C 6.828657 2.344278 3.602020 4.779490 4.376223 31 C 5.526353 1.356436 4.054412 3.668096 3.342668 32 H 8.276021 6.190871 6.186445 4.912998 3.114369 33 H 6.216912 2.662094 5.862011 4.670059 2.126249 34 H 4.149060 4.755137 5.716313 0.971883 3.437975 35 H 2.842791 2.357292 6.088782 3.348066 4.014406 36 H 2.443358 7.127757 10.550519 6.053858 6.848281 37 H 4.411785 8.640078 11.384314 6.627824 7.495483 38 H 6.754906 10.700270 12.727230 8.017083 9.046922 39 H 7.106429 9.650855 9.805295 5.772655 7.688223 40 H 4.913507 7.290463 7.981941 3.597276 5.785959 41 H 6.502939 4.497981 2.584348 2.245050 3.925728 42 H 8.761195 4.498501 2.586098 5.967964 5.894424 43 H 7.263186 2.557092 4.498704 5.743642 5.029659 44 H 3.697350 2.322255 6.405756 3.345379 2.051824 45 H 3.621596 3.890921 6.706734 2.572183 2.056185 46 H 4.225589 4.805107 5.412153 2.562961 5.210234 47 H 3.539949 4.577396 6.403269 3.901179 5.932554 48 H 4.648178 3.725872 4.679939 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259722 0.000000 8 N 4.842631 6.683924 0.000000 9 N 9.798308 12.007560 7.607378 0.000000 10 C 1.318799 1.356072 6.144564 10.852353 0.000000 11 C 2.201777 1.317803 5.759576 11.721999 2.082169 12 C 2.438614 3.586648 3.289158 9.914070 3.466210 13 C 3.203334 4.417499 2.956315 9.966137 4.225883 14 C 4.645500 5.818999 2.463983 10.009670 5.716435 15 C 5.694641 6.888345 3.133768 10.287148 6.728795 16 C 4.966573 6.461951 1.301182 8.865996 6.184536 17 C 6.451725 8.094579 2.300774 7.744592 7.706024 18 C 5.729348 7.612622 1.376286 6.844230 7.034484 19 C 8.872458 11.090141 6.465634 1.159209 9.981110 20 C 6.207572 8.282566 2.455604 5.378172 7.503033 21 C 7.206960 9.241048 3.728768 4.819447 8.460240 22 C 7.951100 10.066784 4.867134 3.501041 9.159526 23 C 7.819150 10.030221 5.070983 2.586522 8.998823 24 C 6.908218 9.155405 4.228860 3.502372 8.104394 25 C 6.044991 8.245720 2.849542 4.821492 7.312886 26 C 3.636295 4.166635 4.412746 11.318211 4.269659 27 C 4.016364 4.537248 5.171998 11.535215 4.479365 28 C 4.982620 4.959590 6.514448 12.860467 5.139760 29 C 5.572271 5.073718 7.181168 13.918540 5.593754 30 C 5.301301 4.734998 6.659629 13.747446 5.421000 31 C 4.384376 4.269153 5.337216 12.509193 4.779831 32 H 2.094159 2.144465 6.873703 10.875377 1.077325 33 H 3.224622 2.146378 6.090456 12.474094 3.139906 34 H 3.481416 5.398655 1.973876 8.148985 4.725537 35 H 5.067355 5.871762 3.315075 10.915544 6.010544 36 H 7.338369 8.952448 3.340273 7.704739 8.571433 37 H 7.595649 9.492512 4.074243 5.620213 8.829102 38 H 8.816043 10.882634 5.825168 3.481568 9.991997 39 H 7.093595 9.352135 4.862516 3.484593 8.223902 40 H 5.512421 7.697202 2.492321 5.633413 6.773868 41 H 3.963578 4.904631 4.925257 10.761288 4.542994 42 H 6.484242 5.760030 8.249718 14.926885 6.360772 43 H 6.056477 5.208384 7.413723 14.635980 6.081397 44 H 3.281916 3.901854 3.765063 10.638763 4.106363 45 H 2.611315 4.194431 2.693068 8.934688 3.809277 46 H 5.622732 7.068584 2.925858 9.532273 6.708462 47 H 6.654610 7.842658 3.442607 10.482920 7.720383 48 H 5.887530 6.796174 4.133683 11.228779 6.766901 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435269 1.547757 0.000000 14 C 4.696520 2.529292 1.560513 0.000000 15 C 5.864847 3.896771 2.549709 1.529042 0.000000 16 C 5.366501 2.891823 2.504388 1.499503 2.477731 17 C 7.056069 4.643780 4.773410 3.903997 4.683929 18 C 6.702845 4.263106 4.240458 3.656940 4.326863 19 C 10.731066 8.839263 8.886168 8.882834 9.191993 20 C 7.543360 5.242802 5.252541 4.913269 5.438705 21 C 8.524918 6.305172 6.508593 6.130841 6.726983 22 C 9.479856 7.377953 7.568587 7.321307 7.830596 23 C 9.563640 7.550717 7.589119 7.509253 7.869139 24 C 8.702395 6.692894 6.547890 6.559350 6.807078 25 C 7.656826 5.492734 5.293691 5.201159 5.506863 26 C 3.283870 2.527461 1.516873 2.516005 3.004835 27 C 4.009384 3.634204 2.525313 3.555684 3.569903 28 C 4.590972 4.769945 3.793247 4.696684 4.574080 29 C 4.608519 5.105630 4.333819 5.071959 5.082035 30 C 3.983016 4.384616 3.832076 4.405815 4.702780 31 C 3.268685 3.082938 2.547131 3.132970 3.707941 32 H 3.122121 4.452054 5.122275 6.637687 7.567125 33 H 1.077275 2.825299 3.694103 4.707787 5.892553 34 H 4.689464 2.631031 1.919765 2.487346 3.018407 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922136 5.584534 5.823341 4.937118 5.689479 37 H 8.696141 6.479541 6.811967 6.305573 7.012094 38 H 10.303446 8.248534 8.534359 8.253706 8.807578 39 H 9.009558 7.140738 6.878888 7.027158 7.141921 40 H 7.118649 4.990343 4.561713 4.567504 4.733153 41 H 4.512805 3.891165 2.721138 3.781801 3.657694 42 H 5.431888 6.152615 5.413148 6.115408 6.038545 43 H 4.442784 5.043026 4.676267 5.094056 5.453807 44 H 2.643449 1.086489 2.182342 2.664880 4.135215 45 H 3.274621 1.087427 2.157136 2.844460 4.210688 46 H 6.176936 4.172756 2.770281 2.157229 1.088271 47 H 6.753320 4.687074 3.498907 2.164192 1.088442 48 H 5.815911 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586375 2.530920 1.466135 4.218965 0.000000 21 C 4.713882 3.016261 2.496439 3.708750 1.398663 22 C 5.964401 4.393257 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791652 24 C 5.520823 4.937514 3.753231 2.447126 2.417365 25 C 4.140160 3.760334 2.478833 3.709945 1.398043 26 C 3.835227 6.192211 5.724860 10.265296 6.738288 27 C 4.829366 7.190218 6.534555 10.544241 7.369009 28 C 6.072515 8.468577 7.878828 11.887809 8.745123 29 C 6.522278 8.910688 8.509512 12.907539 9.521508 30 C 5.827670 8.132347 7.910470 12.688683 9.048794 31 C 4.498516 6.779379 6.559882 11.431717 7.715890 32 H 7.053448 8.487968 7.718840 10.087075 8.021660 33 H 5.477090 7.190431 7.022101 11.446075 8.014691 34 H 2.480554 4.225131 3.214566 7.094113 3.811802 35 H 2.117326 4.258729 4.326276 9.775143 5.691029 36 H 3.479096 1.076086 2.206898 6.598303 2.933660 37 H 4.824648 2.720398 2.721641 4.571084 2.155369 38 H 6.851591 5.052073 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755262 4.030534 2.676095 4.581442 2.143879 41 H 4.850332 7.106898 6.274655 9.812492 6.928072 42 H 7.579576 9.970455 9.581593 13.930239 10.590087 43 H 6.472316 8.680231 8.600137 13.560173 9.809265 44 H 3.046096 4.663379 4.600705 9.539874 5.745586 45 H 2.628591 3.926698 3.452488 7.857353 4.313087 46 H 2.745297 4.784953 4.142621 8.473651 5.016087 47 H 2.699470 4.527498 4.395839 9.379304 5.559943 48 H 3.427649 5.714208 5.375822 10.151227 6.475874 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015848 9.055610 9.005370 7.893672 6.682475 27 C 8.709670 9.623467 9.377900 8.150412 7.057272 28 C 10.086589 11.005086 10.741877 9.496088 8.423458 29 C 10.820830 11.836218 11.701167 10.515100 9.365087 30 C 10.277862 11.387059 11.412430 10.324415 9.092489 31 C 8.921406 10.049848 10.130352 9.091842 7.832065 32 H 8.938180 9.501719 9.225478 8.337841 7.698379 33 H 8.978829 10.029869 10.219437 9.387350 8.259559 34 H 5.154817 6.032455 5.850379 4.711588 3.528579 35 H 6.801293 8.063394 8.378330 7.512411 6.140477 36 H 2.911333 4.235935 5.266800 5.286883 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862352 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384475 2.137041 1.079686 41 H 8.291239 9.093205 8.715211 7.431283 6.435704 42 H 11.895542 12.902315 12.741580 11.536102 10.405662 43 H 10.987082 12.146549 12.256946 11.219044 9.957247 44 H 6.704984 7.876240 8.210000 7.452260 6.204382 45 H 5.303695 6.351520 6.569678 5.802632 4.636680 46 H 6.366140 7.340999 7.213228 6.059952 4.840265 47 H 6.751266 7.895295 8.042164 7.079286 5.778839 48 H 7.782377 8.869609 8.853247 7.735957 6.466360 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373257 2.711267 2.385678 1.380301 32 H 5.153472 5.153210 5.736197 6.288553 6.283234 33 H 3.376279 4.281252 4.708345 4.423178 3.540961 34 H 3.182159 3.591084 4.972840 5.854705 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235187 8.258845 9.530394 9.937294 9.110487 37 H 8.322803 9.153707 10.512790 11.132019 10.466635 38 H 10.034800 10.649506 12.031967 12.830890 12.333515 39 H 8.112777 8.187423 9.485094 10.598473 10.547756 40 H 5.856692 6.111247 7.459356 8.456293 8.279975 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895261 4.193144 5.171528 5.232062 4.259339 45 H 3.444130 4.433399 5.669312 6.125038 5.452244 46 H 3.359963 3.613395 4.718593 5.486203 5.324566 47 H 3.996695 4.612989 5.524563 5.913845 5.448513 48 H 2.664250 3.040059 3.796819 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739130 0.000000 33 H 2.919854 4.151888 0.000000 34 H 4.416840 5.368461 5.232434 0.000000 35 H 2.801575 7.009680 4.402315 3.495443 0.000000 36 H 7.760885 9.334014 8.027183 5.261116 5.198819 37 H 9.092257 9.379651 9.047727 5.700530 6.826214 38 H 10.981864 10.317029 10.832697 7.061395 8.935764 39 H 9.387624 8.350360 9.762033 4.972609 8.039952 40 H 7.076295 7.173650 7.733609 2.705546 5.586093 41 H 3.358090 5.071098 4.978681 3.152777 4.414234 42 H 3.376667 6.974557 5.196684 6.903844 5.945104 43 H 2.129151 6.963838 3.774080 6.532879 4.527395 44 H 2.968444 5.152023 2.547903 3.531922 2.452929 45 H 4.131424 4.675704 3.710331 2.390051 3.254266 46 H 4.352829 7.437191 6.381871 2.560872 3.053911 47 H 4.501100 8.582588 6.690353 3.847697 2.510264 48 H 3.199829 7.603726 5.766128 3.659117 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267771 0.000000 38 H 4.688516 2.450506 0.000000 39 H 6.301477 4.942898 4.290057 0.000000 40 H 4.765345 4.284916 4.942019 2.467083 0.000000 41 H 8.180149 8.846386 10.143004 7.364172 5.437869 42 H 10.992454 12.210139 13.901731 11.580863 9.477852 43 H 9.605454 11.091006 13.059186 11.496301 9.191030 44 H 5.524114 6.711382 8.681656 7.992975 5.787201 45 H 4.824110 5.490507 7.199789 6.328345 4.282724 46 H 5.802467 6.807027 8.362300 6.283955 3.965664 47 H 5.430504 6.941623 8.820993 7.491787 5.123399 48 H 6.718688 8.074663 9.859164 7.989199 5.622581 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181933 6.118734 1.767684 0.000000 46 H 3.374902 6.438153 6.187994 4.650568 4.328001 47 H 4.723721 6.817602 6.074917 4.769182 4.904316 48 H 3.318262 5.105220 4.706137 4.427606 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191532402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793105388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000032 -0.000031 0.000033 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2400 2138. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 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 0.000000113 0.000004155 0.000001394 2 9 0.000002197 0.000003243 0.000001521 3 9 -0.000001640 -0.000001025 -0.000000494 4 8 -0.000000463 -0.000000829 -0.000000331 5 7 0.000002748 -0.000001083 0.000001186 6 7 0.000003298 -0.000002737 -0.000000723 7 7 0.000005054 -0.000002107 0.000000747 8 7 -0.000000915 0.000000804 -0.000000089 9 7 -0.000003081 -0.000005914 -0.000002565 10 6 0.000004442 -0.000002741 -0.000000007 11 6 0.000004942 -0.000001017 -0.000000133 12 6 0.000002419 0.000000878 0.000000715 13 6 0.000000096 0.000000534 0.000000522 14 6 -0.000000490 0.000002539 0.000000574 15 6 -0.000002832 0.000002484 0.000000173 16 6 -0.000001137 0.000002013 0.000000596 17 6 -0.000000534 0.000002378 0.000000740 18 6 -0.000000980 0.000001099 0.000000162 19 6 -0.000002776 -0.000004684 -0.000001932 20 6 -0.000001529 -0.000000492 -0.000000404 21 6 -0.000000998 -0.000000482 -0.000000170 22 6 -0.000001792 -0.000001726 -0.000000847 23 6 -0.000002060 -0.000003426 -0.000001464 24 6 -0.000002825 -0.000003213 -0.000001942 25 6 -0.000002032 -0.000002098 -0.000001195 26 6 0.000000444 0.000000844 0.000000313 27 6 -0.000000592 -0.000000334 -0.000000024 28 6 -0.000000234 -0.000000031 -0.000000649 29 6 0.000000434 0.000001258 0.000000621 30 6 0.000001230 0.000002446 0.000001213 31 6 0.000001198 0.000002237 0.000000636 32 1 0.000004665 -0.000004682 -0.000000479 33 1 0.000004964 0.000000952 0.000001284 34 1 -0.000000948 -0.000000802 -0.000000534 35 1 0.000000037 0.000003373 0.000001074 36 1 -0.000000215 0.000002899 0.000000912 37 1 -0.000000236 0.000000551 0.000000109 38 1 -0.000001106 -0.000001877 -0.000000754 39 1 -0.000003317 -0.000004438 -0.000002119 40 1 -0.000002612 -0.000001945 -0.000001146 41 1 -0.000001363 -0.000001220 -0.000000577 42 1 0.000000474 0.000001399 0.000000496 43 1 0.000002106 0.000003415 0.000001533 44 1 0.000002891 0.000001620 0.000001173 45 1 0.000002105 -0.000000119 0.000000375 46 1 -0.000003292 0.000001415 -0.000000232 47 1 -0.000003231 0.000003798 0.000000520 48 1 -0.000002629 0.000002687 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000002051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000105 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.23D-11 DEPred=-4.99D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.69126044D-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: 0.43714 0.56286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 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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 0.000040 0.000004 NO Predicted change in Energy=-5.853878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901570 8.100676 6.703110 2 9 0 -1.707134 11.025987 3.033205 3 9 0 2.316899 9.183276 -0.078973 4 8 0 1.179265 8.317530 4.484311 5 7 0 1.080582 11.284212 4.983508 6 7 0 2.361976 11.070283 5.345111 7 7 0 2.167763 13.017908 4.215785 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572290 4.011949 12.032597 10 6 0 2.969819 12.136997 4.863574 11 6 0 0.986152 12.441973 4.309063 12 6 0 0.046448 10.312762 5.238650 13 6 0 0.063907 9.133628 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256773 7.085939 3.485354 16 6 0 -1.425139 7.892690 5.822010 17 6 0 -2.169917 7.374446 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818159 4.523552 11.316138 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204464 6.282035 10.080697 22 6 0 0.690289 5.670401 10.936740 23 6 0 1.888762 5.153201 10.434669 24 6 0 2.176277 5.255945 9.071141 25 6 0 1.271775 5.867293 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219464 9.178805 1.991247 28 6 0 1.313087 9.636222 0.689989 29 6 0 0.414738 10.538073 0.151305 30 6 0 -0.614914 11.000275 0.959070 31 6 0 -0.705584 10.541013 2.257565 32 1 0 4.028937 12.287424 4.991124 33 1 0 0.050764 12.814647 3.926068 34 1 0 1.005181 7.864184 5.326172 35 1 0 -2.084650 8.969949 4.122707 36 1 0 -2.727090 7.230716 8.979671 37 1 0 -1.118497 6.693086 10.485070 38 1 0 0.472173 5.595917 11.992045 39 1 0 3.102224 4.855730 8.684546 40 1 0 1.487719 5.941827 7.167880 41 1 0 1.940021 8.476305 2.378061 42 1 0 0.523890 10.870673 -0.869990 43 1 0 -1.342558 11.711146 0.596740 44 1 0 -0.908162 10.830486 5.204907 45 1 0 0.196299 9.918723 6.241035 46 1 0 -0.403643 6.452333 3.719972 47 1 0 -2.170094 6.510807 3.625972 48 1 0 -1.192595 7.383750 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380470 3.411997 5.618818 3.010006 0.000000 6 N 6.194162 4.680228 5.743128 3.117279 1.348515 7 N 7.487596 4.514540 5.759478 4.810695 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520603 9 N 9.329093 12.572116 13.229087 9.013391 10.429960 10 C 7.358600 5.143782 5.794786 4.235357 2.076258 11 C 6.300215 3.299488 5.625375 4.132679 1.343207 12 C 3.965953 2.906498 5.891332 2.415213 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204106 7.105635 2.958521 4.299318 17 C 1.712331 6.238652 9.477071 4.996612 5.948161 18 C 2.538659 6.272748 8.765818 4.104601 5.463184 19 C 8.172584 11.461541 12.321235 7.984616 9.424855 20 C 3.975885 7.546074 9.495914 4.779377 6.238426 21 C 4.689341 8.627296 10.862474 6.113713 7.256338 22 C 6.060636 9.843567 11.676133 6.991440 8.191958 23 C 6.749772 10.109488 11.267718 6.776660 8.243640 24 C 6.283676 9.210371 9.958327 5.604136 7.365411 25 C 4.971443 7.900713 9.000711 4.471121 6.314639 26 C 5.202105 2.364524 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828651 2.344278 3.602020 4.779490 4.376234 31 C 5.526344 1.356437 4.054412 3.668097 3.342678 32 H 8.275971 6.190896 6.186493 4.912998 3.114369 33 H 6.216893 2.662089 5.861960 4.670033 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127752 10.550514 6.053845 6.848249 37 H 4.411789 8.640071 11.384287 6.627793 7.495437 38 H 6.754908 10.700274 12.727200 8.017058 9.046903 39 H 7.106427 9.650889 9.805287 5.772677 7.688309 40 H 4.913502 7.290495 7.981942 3.597312 5.786045 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263179 2.557091 4.498704 5.743642 5.029672 44 H 3.697316 2.322255 6.405755 3.345379 2.051825 45 H 3.621547 3.890921 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412151 2.562962 5.210230 47 H 3.539989 4.577395 6.403265 3.901180 5.932553 48 H 4.648202 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798337 12.007604 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852385 0.000000 11 C 2.201777 1.317803 5.759591 11.722048 2.082169 12 C 2.438614 3.586648 3.289177 9.914107 3.466210 13 C 3.203344 4.417494 2.956320 9.966144 4.225888 14 C 4.645505 5.818997 2.463980 10.009662 5.716438 15 C 5.694650 6.888340 3.133749 10.287110 6.728801 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451682 8.094555 2.300774 7.744592 7.705985 18 C 5.729331 7.612620 1.376286 6.844229 7.034470 19 C 8.872482 11.090181 6.465631 1.159209 9.981138 20 C 6.207570 8.282578 2.455603 5.378172 7.503032 21 C 7.206920 9.241030 3.728766 4.819448 8.460202 22 C 7.951074 10.066778 4.867131 3.501042 9.159502 23 C 7.819168 10.030253 5.070981 2.586522 8.998844 24 C 6.908278 9.155469 4.228859 3.502371 8.104455 25 C 6.045047 8.245777 2.849542 4.821491 7.312941 26 C 3.636320 4.166633 4.412748 11.318211 4.269677 27 C 4.016395 4.537240 5.171994 11.535202 4.479386 28 C 4.982656 4.959587 6.514444 12.860451 5.139791 29 C 5.572307 5.073724 7.181166 13.918532 5.593789 30 C 5.301333 4.735011 6.659631 13.747450 5.421034 31 C 4.384404 4.269163 5.337221 12.509202 4.779858 32 H 2.094159 2.144465 6.873707 10.875401 1.077325 33 H 3.224622 2.146377 6.090475 12.474151 3.139906 34 H 3.481425 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010552 36 H 7.338317 8.952418 3.340273 7.704739 8.571384 37 H 7.595572 9.492461 4.074239 5.620215 8.829027 38 H 8.815995 10.882610 5.825165 3.481569 9.991950 39 H 7.093692 9.352229 4.862516 3.484591 8.224002 40 H 5.512520 7.697288 2.492322 5.633413 6.773963 41 H 3.963604 4.904615 4.925250 10.761266 4.543008 42 H 6.484280 5.760038 8.249715 14.926875 6.360810 43 H 6.056509 5.208402 7.413726 14.635989 6.081432 44 H 3.281914 3.901858 3.765088 10.638808 4.106363 45 H 2.611307 4.194431 2.693090 8.934734 3.809272 46 H 5.622739 7.068574 2.925832 9.532222 6.708463 47 H 6.654616 7.842655 3.442585 10.482873 7.720387 48 H 5.887545 6.796171 4.133667 11.228738 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477732 17 C 7.056054 4.643761 4.773401 3.903998 4.683938 18 C 6.702851 4.263111 4.240456 3.656938 4.326854 19 C 10.731111 8.839298 8.886174 8.882827 9.191957 20 C 7.543380 5.242820 5.252542 4.913265 5.438685 21 C 8.524914 6.305167 6.508582 6.130837 6.726972 22 C 9.479865 7.377959 7.568581 7.321302 7.830578 23 C 9.563679 7.550748 7.589124 7.509247 7.869107 24 C 8.702458 6.692948 6.547908 6.559344 6.807034 25 C 7.656883 5.492786 5.293710 5.201154 5.506822 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009360 3.634206 2.525313 3.555684 3.569901 28 C 4.590950 4.769947 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892536 34 H 4.689459 2.631038 1.919767 2.487341 3.018396 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922118 5.584511 5.823330 4.937120 5.689491 37 H 8.696109 6.479512 6.811945 6.305568 7.012095 38 H 10.303440 8.248528 8.534347 8.253701 8.807565 39 H 9.009645 7.140810 6.878916 7.027152 7.141868 40 H 7.118729 4.990418 4.561747 4.567498 4.733099 41 H 4.512777 3.891165 2.721138 3.781800 3.657692 42 H 5.431874 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094056 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844456 4.210684 46 H 6.176921 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072514 8.468572 7.878822 11.887795 8.745114 29 C 6.522276 8.910684 8.509509 12.907532 9.521504 30 C 5.827670 8.132344 7.910470 12.688687 9.048796 31 C 4.498516 6.779375 6.559883 11.431725 7.715894 32 H 7.053439 8.487921 7.718820 10.087095 8.021651 33 H 5.477092 7.190431 7.022118 11.446128 8.014721 34 H 2.480549 4.225118 3.214558 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812471 6.928058 42 H 7.579575 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560183 9.809270 44 H 3.046100 4.663369 4.600718 9.539917 5.745612 45 H 2.628584 3.926669 3.452491 7.857397 4.313109 46 H 2.745295 4.784959 4.142606 8.473602 5.016058 47 H 2.699471 4.527515 4.395830 9.379259 5.559919 48 H 3.427649 5.714217 5.375814 10.151190 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893682 6.682487 27 C 8.709652 9.623449 9.377889 8.150411 7.057273 28 C 10.086571 11.005068 10.741865 9.496084 8.423456 29 C 10.820817 11.836206 11.701161 10.515101 9.365091 30 C 10.277856 11.387055 11.412434 10.324426 9.092500 31 C 8.921402 10.049846 10.130359 9.091858 7.832080 32 H 8.938128 9.501680 9.225490 8.337900 7.698431 33 H 8.978842 10.029893 10.219485 9.387414 8.259617 34 H 5.154799 6.032439 5.850375 4.711599 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286880 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291214 9.093180 8.715192 7.431275 6.435700 42 H 11.895530 12.902302 12.741572 11.536101 10.405663 43 H 10.987080 12.146549 12.256953 11.219059 9.957261 44 H 6.704992 7.876257 8.210040 7.452317 6.204436 45 H 5.303688 6.351528 6.569718 5.802698 4.636745 46 H 6.366121 7.340970 7.213184 6.059896 4.840212 47 H 6.751260 7.895278 8.042124 7.079229 5.778785 48 H 7.782365 8.869589 8.853213 7.735913 6.466321 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153498 5.153243 5.736243 6.288603 6.283278 33 H 3.376244 4.281208 4.708296 4.423133 3.540926 34 H 3.182158 3.591081 4.972837 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235180 8.258838 9.530389 9.937290 9.110483 37 H 8.322783 9.153681 10.512767 11.132000 10.466621 38 H 10.034786 10.649482 12.031943 12.830874 12.333506 39 H 8.112796 8.187429 9.485096 10.598481 10.547774 40 H 5.856715 6.111261 7.459365 8.456305 8.279993 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739163 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801575 7.009689 4.402313 3.495440 0.000000 36 H 7.760881 9.333955 8.027183 5.261102 5.198823 37 H 9.092243 9.379560 9.047717 5.700501 6.826216 38 H 10.981857 10.316963 10.832711 7.061374 8.935766 39 H 9.387648 8.350463 9.762114 4.972631 8.039953 40 H 7.076319 7.173748 7.733682 2.705585 5.586093 41 H 3.358089 5.071124 4.978637 3.152772 4.414233 42 H 3.376667 6.974611 5.196639 6.903842 5.945103 43 H 2.129151 6.963883 3.774054 6.532880 4.527395 44 H 2.968444 5.152022 2.547914 3.531930 2.452932 45 H 4.131425 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437196 6.381849 2.560857 3.053911 47 H 4.501098 8.582595 6.690341 3.847686 2.510264 48 H 3.199827 7.603744 5.766105 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846355 10.142973 7.364172 5.437878 42 H 10.992451 12.210121 13.901714 11.580868 9.477860 43 H 9.605452 11.090996 13.059182 11.496322 9.191049 44 H 5.524100 6.711367 8.681663 7.993046 5.787270 45 H 4.824077 5.490470 7.199783 6.328431 4.282816 46 H 5.802475 6.807020 8.362278 6.283887 3.965594 47 H 5.430526 6.941636 8.820985 7.491715 5.123324 48 H 6.718700 8.074662 9.859150 7.989146 5.622531 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181935 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074914 4.769185 4.904311 48 H 3.318259 5.105217 4.706135 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190934659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792507594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000022 0.000017 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3406 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3333 2864. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000012 0.000003843 0.000001225 2 9 0.000002247 0.000003242 0.000001471 3 9 -0.000001414 -0.000001104 -0.000000648 4 8 -0.000000651 -0.000000824 -0.000000383 5 7 0.000003278 -0.000000810 0.000000464 6 7 0.000003192 -0.000002624 -0.000000207 7 7 0.000005196 -0.000002034 0.000000484 8 7 -0.000001069 0.000000797 -0.000000014 9 7 -0.000003120 -0.000005861 -0.000002517 10 6 0.000004441 -0.000003160 -0.000000168 11 6 0.000004624 -0.000000611 0.000000700 12 6 0.000002280 0.000000478 0.000000592 13 6 0.000000249 0.000000636 0.000000244 14 6 -0.000000692 0.000002365 0.000000609 15 6 -0.000002697 0.000002564 0.000000268 16 6 -0.000000749 0.000002170 0.000000519 17 6 -0.000000441 0.000002530 0.000000721 18 6 -0.000000967 0.000000933 0.000000166 19 6 -0.000002642 -0.000004797 -0.000001957 20 6 -0.000001428 -0.000000512 -0.000000426 21 6 -0.000001002 -0.000000506 -0.000000383 22 6 -0.000001537 -0.000001846 -0.000000873 23 6 -0.000002304 -0.000003291 -0.000001539 24 6 -0.000002709 -0.000003288 -0.000001707 25 6 -0.000002290 -0.000001918 -0.000001099 26 6 0.000000319 0.000000911 0.000000318 27 6 -0.000000619 -0.000000234 -0.000000122 28 6 -0.000000473 -0.000000029 -0.000000155 29 6 0.000000383 0.000001315 0.000000495 30 6 0.000001305 0.000002399 0.000001113 31 6 0.000001302 0.000002156 0.000000922 32 1 0.000004653 -0.000004632 -0.000000519 33 1 0.000004913 0.000000782 0.000001256 34 1 -0.000000903 -0.000000830 -0.000000453 35 1 0.000000046 0.000003430 0.000001111 36 1 -0.000000213 0.000002997 0.000000912 37 1 -0.000000285 0.000000544 0.000000114 38 1 -0.000001088 -0.000001896 -0.000000798 39 1 -0.000003367 -0.000004406 -0.000002091 40 1 -0.000002613 -0.000001927 -0.000001149 41 1 -0.000001319 -0.000001261 -0.000000662 42 1 0.000000438 0.000001412 0.000000518 43 1 0.000002116 0.000003422 0.000001518 44 1 0.000002851 0.000001666 0.000001119 45 1 0.000002108 -0.000000037 0.000000426 46 1 -0.000003353 0.000001393 -0.000000238 47 1 -0.000003317 0.000003712 0.000000498 48 1 -0.000002690 0.000002742 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005861 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000022 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= 1.50D-11 DEPred=-5.85D-11 R=-2.56D-01 Trust test=-2.56D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.03330239D-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: 0.88733 0.11267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 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0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.087344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100671 6.703108 2 9 0 -1.707132 11.025989 3.033208 3 9 0 2.316895 9.183275 -0.078975 4 8 0 1.179265 8.317526 4.484308 5 7 0 1.080585 11.284209 4.983507 6 7 0 2.361980 11.070278 5.345106 7 7 0 2.167765 13.017906 4.215786 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572291 4.011958 12.032601 10 6 0 2.969823 12.136992 4.863569 11 6 0 0.986154 12.441972 4.309066 12 6 0 0.046451 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256776 7.085940 3.485353 16 6 0 -1.425140 7.892689 5.822009 17 6 0 -2.169920 7.374442 8.070351 18 6 0 -0.876124 7.028280 7.795046 19 6 0 2.818160 4.523559 11.316141 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204469 6.282030 10.080696 22 6 0 0.690285 5.670398 10.936740 23 6 0 1.888762 5.153205 10.434671 24 6 0 2.176281 5.255955 9.071143 25 6 0 1.271778 5.867300 8.223123 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219463 9.178804 1.991246 28 6 0 1.313085 9.636222 0.689988 29 6 0 0.414737 10.538075 0.151306 30 6 0 -0.614914 11.000278 0.959072 31 6 0 -0.705583 10.541014 2.257566 32 1 0 4.028942 12.287418 4.991116 33 1 0 0.050765 12.814649 3.926076 34 1 0 1.005181 7.864181 5.326170 35 1 0 -2.084650 8.969951 4.122707 36 1 0 -2.727093 7.230710 8.979668 37 1 0 -1.118505 6.693075 10.485067 38 1 0 0.472166 5.595909 11.992044 39 1 0 3.102231 4.855745 8.684550 40 1 0 1.487725 5.941838 7.167883 41 1 0 1.940019 8.476302 2.378058 42 1 0 0.523889 10.870677 -0.869989 43 1 0 -1.342557 11.711151 0.596744 44 1 0 -0.908159 10.830484 5.204910 45 1 0 0.196304 9.918720 6.241035 46 1 0 -0.403647 6.452332 3.719970 47 1 0 -2.170098 6.510810 3.625971 48 1 0 -1.192599 7.383752 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380475 3.411995 5.618818 3.010007 0.000000 6 N 6.194168 4.680225 5.743123 3.117279 1.348515 7 N 7.487600 4.514538 5.759480 4.810697 2.185650 8 N 2.551247 5.224996 7.395854 2.800231 4.520602 9 N 9.329093 12.572113 13.229090 9.013391 10.429955 10 C 7.358605 5.143779 5.794782 4.235358 2.076258 11 C 6.300218 3.299487 5.625378 4.132681 1.343207 12 C 3.965957 2.906498 5.891332 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823270 15 C 3.753529 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996613 5.948164 18 C 2.538659 6.272747 8.765819 4.104602 5.463185 19 C 8.172585 11.461538 12.321237 7.984617 9.424851 20 C 3.975885 7.546072 9.495916 4.779378 6.238425 21 C 4.689341 8.627296 10.862477 6.113715 7.256341 22 C 6.060636 9.843566 11.676136 6.991442 8.191959 23 C 6.749772 10.109486 11.267720 6.776660 8.243636 24 C 6.283677 9.210367 9.958328 5.604134 7.365403 25 C 4.971443 7.900709 9.000711 4.471119 6.314631 26 C 5.202106 2.364523 3.614915 2.348165 2.873059 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828651 2.344278 3.602020 4.779490 4.376233 31 C 5.526345 1.356436 4.054412 3.668097 3.342677 32 H 8.275977 6.190893 6.186488 4.912999 3.114369 33 H 6.216895 2.662089 5.861967 4.670037 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550515 6.053847 6.848253 37 H 4.411788 8.640072 11.384290 6.627797 7.495444 38 H 6.754908 10.700273 12.727204 8.017062 9.046906 39 H 7.106427 9.650884 9.805287 5.772673 7.688298 40 H 4.913503 7.290490 7.981941 3.597306 5.786034 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263179 2.557091 4.498704 5.743642 5.029670 44 H 3.697320 2.322255 6.405756 3.345379 2.051825 45 H 3.621553 3.890922 6.706737 2.572182 2.056183 46 H 4.225609 4.805107 5.412151 2.562961 5.210230 47 H 3.539984 4.577396 6.403266 3.901179 5.932553 48 H 4.648199 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683935 0.000000 9 N 9.798333 12.007598 7.607376 0.000000 10 C 1.318799 1.356072 6.144571 10.852381 0.000000 11 C 2.201777 1.317803 5.759589 11.722041 2.082169 12 C 2.438614 3.586648 3.289174 9.914102 3.466210 13 C 3.203343 4.417495 2.956320 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694649 6.888341 3.133751 10.287114 6.728800 16 C 4.966566 6.461947 1.301183 8.865994 6.184530 17 C 6.451688 8.094558 2.300774 7.744593 7.705991 18 C 5.729334 7.612620 1.376286 6.844230 7.034473 19 C 8.872480 11.090176 6.465632 1.159209 9.981135 20 C 6.207571 8.282577 2.455603 5.378172 7.503033 21 C 7.206927 9.241033 3.728766 4.819448 8.460208 22 C 7.951078 10.066780 4.867132 3.501042 9.159506 23 C 7.819166 10.030249 5.070982 2.586522 8.998842 24 C 6.908270 9.155461 4.228859 3.502372 8.104448 25 C 6.045040 8.245770 2.849542 4.821491 7.312934 26 C 3.636317 4.166633 4.412747 11.318211 4.269675 27 C 4.016391 4.537242 5.171995 11.535203 4.479384 28 C 4.982652 4.959588 6.514444 12.860453 5.139787 29 C 5.572302 5.073723 7.181166 13.918532 5.593785 30 C 5.301329 4.735009 6.659630 13.747449 5.421029 31 C 4.384400 4.269162 5.337220 12.509201 4.779854 32 H 2.094159 2.144465 6.873707 10.875398 1.077325 33 H 3.224622 2.146377 6.090473 12.474144 3.139906 34 H 3.481425 5.398651 1.973875 8.148982 4.725540 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338324 8.952422 3.340273 7.704739 8.571391 37 H 7.595584 9.492469 4.074240 5.620215 8.829038 38 H 8.816002 10.882614 5.825166 3.481569 9.991957 39 H 7.093679 9.352217 4.862516 3.484592 8.223989 40 H 5.512507 7.697277 2.492322 5.633413 6.773951 41 H 3.963601 4.904618 4.925251 10.761268 4.543007 42 H 6.484275 5.760037 8.249716 14.926875 6.360805 43 H 6.056504 5.208400 7.413726 14.635988 6.081427 44 H 3.281914 3.901857 3.765084 10.638802 4.106363 45 H 2.611308 4.194431 2.693087 8.934728 3.809272 46 H 5.622738 7.068575 2.925835 9.532227 6.708463 47 H 6.654615 7.842656 3.442587 10.482878 7.720387 48 H 5.887543 6.796172 4.133668 11.228742 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056056 4.643763 4.773402 3.903998 4.683937 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731105 8.839293 8.886173 8.882828 9.191961 20 C 7.543378 5.242818 5.252542 4.913266 5.438687 21 C 8.524915 6.305168 6.508584 6.130837 6.726973 22 C 9.479864 7.377958 7.568582 7.321303 7.830579 23 C 9.563674 7.550744 7.589123 7.509247 7.869110 24 C 8.702450 6.692940 6.547905 6.559344 6.807039 25 C 7.656876 5.492779 5.293707 5.201154 5.506827 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634205 2.525313 3.555683 3.569901 28 C 4.590952 4.769947 3.793247 4.696683 4.574078 29 C 4.608504 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702779 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567134 33 H 1.077275 2.825300 3.694087 4.707780 5.892538 34 H 4.689460 2.631038 1.919766 2.487342 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922120 5.584514 5.823332 4.937120 5.689490 37 H 8.696115 6.479516 6.811948 6.305569 7.012094 38 H 10.303442 8.248529 8.534348 8.253701 8.807566 39 H 9.009633 7.140800 6.878912 7.027153 7.141874 40 H 7.118719 4.990407 4.561742 4.567499 4.733105 41 H 4.512780 3.891165 2.721138 3.781800 3.657692 42 H 5.431875 6.152617 5.413148 6.115407 6.038543 43 H 4.442784 5.043029 4.676267 5.094056 5.453806 44 H 2.643454 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210685 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369002 28 C 6.072514 8.468573 7.878822 11.887796 8.745115 29 C 6.522276 8.910685 8.509509 12.907532 9.521504 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053441 8.487927 7.718823 10.087093 8.021653 33 H 5.477092 7.190431 7.022116 11.446122 8.014717 34 H 2.480550 4.225120 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812473 6.928059 42 H 7.579575 9.970453 9.581590 13.930231 10.590083 43 H 6.472315 8.680229 8.600139 13.560181 9.809269 44 H 3.046099 4.663370 4.600716 9.539911 5.745609 45 H 2.628585 3.926673 3.452491 7.857391 4.313106 46 H 2.745295 4.784957 4.142607 8.473607 5.016060 47 H 2.699470 4.527513 4.395831 9.379264 5.559922 48 H 3.427649 5.714216 5.375815 10.151194 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055602 9.005370 7.893680 6.682485 27 C 8.709654 9.623451 9.377890 8.150411 7.057272 28 C 10.086573 11.005070 10.741866 9.496084 8.423456 29 C 10.820819 11.836207 11.701161 10.515100 9.365090 30 C 10.277857 11.387055 11.412433 10.324424 9.092498 31 C 8.921402 10.049846 10.130358 9.091855 7.832078 32 H 8.938136 9.501686 9.225489 8.337893 7.698425 33 H 8.978841 10.029891 10.219479 9.387406 8.259609 34 H 5.154801 6.032441 5.850375 4.711597 3.528590 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291217 9.093182 8.715194 7.431275 6.435699 42 H 11.895531 12.902303 12.741573 11.536100 10.405662 43 H 10.987080 12.146549 12.256952 11.219056 9.957259 44 H 6.704991 7.876255 8.210034 7.452309 6.204429 45 H 5.303690 6.351527 6.569713 5.802689 4.636736 46 H 6.366122 7.340973 7.213188 6.059901 4.840217 47 H 6.751260 7.895279 8.042129 7.079235 5.778791 48 H 7.782366 8.869591 8.853217 7.735918 6.466325 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153495 5.153240 5.736238 6.288597 6.283272 33 H 3.376249 4.281214 4.708303 4.423139 3.540930 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875663 4.947523 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322786 9.153685 10.512770 11.132003 10.466623 38 H 10.034788 10.649485 12.031946 12.830876 12.333508 39 H 8.112793 8.187428 9.485095 10.598479 10.547771 40 H 5.856712 6.111258 7.459363 8.456302 8.279990 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448511 48 H 2.664249 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739159 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368465 5.232428 0.000000 35 H 2.801574 7.009689 4.402313 3.495441 0.000000 36 H 7.760881 9.333963 8.027183 5.261104 5.198823 37 H 9.092245 9.379573 9.047719 5.700505 6.826216 38 H 10.981858 10.316973 10.832710 7.061377 8.935766 39 H 9.387644 8.350450 9.762103 4.972628 8.039952 40 H 7.076315 7.173736 7.733673 2.705579 5.586092 41 H 3.358089 5.071122 4.978643 3.152772 4.414233 42 H 3.376667 6.974604 5.196644 6.903842 5.945103 43 H 2.129151 6.963877 3.774057 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452932 45 H 4.131425 4.675697 3.710340 2.390060 3.254263 46 H 4.352828 7.437196 6.381852 2.560858 3.053911 47 H 4.501099 8.582595 6.690343 3.847686 2.510264 48 H 3.199828 7.603742 5.766108 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467085 0.000000 41 H 8.180140 8.846359 10.142976 7.364171 5.437876 42 H 10.992451 12.210123 13.901716 11.580866 9.477859 43 H 9.605452 11.090998 13.059183 11.496318 9.191046 44 H 5.524102 6.711369 8.681662 7.993036 5.787261 45 H 4.824081 5.490475 7.199784 6.328419 4.282803 46 H 5.802474 6.807020 8.362279 6.283894 3.965602 47 H 5.430523 6.941633 8.820985 7.491723 5.123333 48 H 6.718699 8.074662 9.859151 7.989151 5.622536 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074915 4.769185 4.904311 48 H 3.318258 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191059315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792632254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2605 114. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000003856 0.000001234 2 9 0.000002229 0.000003245 0.000001479 3 9 -0.000001432 -0.000001090 -0.000000626 4 8 -0.000000634 -0.000000835 -0.000000392 5 7 0.000003324 -0.000000816 0.000000432 6 7 0.000003230 -0.000002584 -0.000000129 7 7 0.000005214 -0.000002075 0.000000412 8 7 -0.000001086 0.000000722 0.000000037 9 7 -0.000003170 -0.000005853 -0.000002572 10 6 0.000004390 -0.000003184 -0.000000119 11 6 0.000004610 -0.000000557 0.000000697 12 6 0.000002249 0.000000482 0.000000597 13 6 0.000000244 0.000000616 0.000000272 14 6 -0.000000691 0.000002333 0.000000587 15 6 -0.000002659 0.000002561 0.000000273 16 6 -0.000000693 0.000002185 0.000000577 17 6 -0.000000394 0.000002553 0.000000721 18 6 -0.000000938 0.000000941 0.000000103 19 6 -0.000002417 -0.000004933 -0.000001735 20 6 -0.000001425 -0.000000517 -0.000000406 21 6 -0.000001008 -0.000000453 -0.000000488 22 6 -0.000001682 -0.000001756 -0.000000808 23 6 -0.000002368 -0.000003247 -0.000001614 24 6 -0.000002694 -0.000003295 -0.000001892 25 6 -0.000002379 -0.000001898 -0.000001091 26 6 0.000000368 0.000000872 0.000000326 27 6 -0.000000578 -0.000000234 -0.000000164 28 6 -0.000000471 -0.000000036 -0.000000138 29 6 0.000000394 0.000001297 0.000000498 30 6 0.000001310 0.000002402 0.000001062 31 6 0.000001245 0.000002204 0.000000941 32 1 0.000004647 -0.000004631 -0.000000514 33 1 0.000004898 0.000000772 0.000001227 34 1 -0.000000916 -0.000000820 -0.000000451 35 1 0.000000028 0.000003452 0.000001101 36 1 -0.000000213 0.000003006 0.000000906 37 1 -0.000000254 0.000000553 0.000000122 38 1 -0.000001060 -0.000001895 -0.000000757 39 1 -0.000003351 -0.000004446 -0.000002076 40 1 -0.000002615 -0.000001951 -0.000001127 41 1 -0.000001322 -0.000001249 -0.000000664 42 1 0.000000434 0.000001410 0.000000521 43 1 0.000002110 0.000003417 0.000001516 44 1 0.000002846 0.000001662 0.000001116 45 1 0.000002108 -0.000000040 0.000000431 46 1 -0.000003367 0.000001402 -0.000000239 47 1 -0.000003333 0.000003706 0.000000501 48 1 -0.000002690 0.000002748 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000051 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= -4.09D-11 DEPred=-1.09D-12 R= 3.76D+01 Trust test= 3.76D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.66217208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64286 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 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0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11931 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22900 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.216592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901547 8.100735 6.703134 2 9 0 -1.707156 11.025963 3.033173 3 9 0 2.316932 9.183277 -0.078948 4 8 0 1.179274 8.317568 4.484336 5 7 0 1.080549 11.284242 4.983511 6 7 0 2.361933 11.070341 5.345167 7 7 0 2.167735 13.017930 4.215776 8 7 0 -0.478476 7.325595 6.511441 9 7 0 3.572276 4.011864 12.032555 10 6 0 2.969780 12.137049 4.863622 11 6 0 0.986130 12.441981 4.309025 12 6 0 0.046419 10.312788 5.238645 13 6 0 0.063905 9.133645 4.236215 14 6 0 -1.255959 8.316074 4.393505 15 6 0 -1.256738 7.085928 3.485370 16 6 0 -1.425134 7.892701 5.822016 17 6 0 -2.169895 7.374498 8.070374 18 6 0 -0.876113 7.028299 7.795053 19 6 0 2.818149 4.523486 11.316106 20 6 0 0.069870 6.386678 8.713197 21 6 0 -0.204423 6.282088 10.080706 22 6 0 0.690325 5.670433 10.936740 23 6 0 1.888757 5.153158 10.434647 24 6 0 2.176236 5.255848 9.071106 25 6 0 1.271739 5.867217 8.223097 26 6 0 0.189272 9.631605 2.808902 27 6 0 1.219481 9.178814 1.991263 28 6 0 1.313107 9.636217 0.690000 29 6 0 0.414749 10.538048 0.151298 30 6 0 -0.614918 11.000244 0.959048 31 6 0 -0.705592 10.540995 2.257547 32 1 0 4.028891 12.287494 4.991208 33 1 0 0.050751 12.814633 3.925987 34 1 0 1.005183 7.864212 5.326191 35 1 0 -2.084650 8.969932 4.122695 36 1 0 -2.727061 7.230784 8.979700 37 1 0 -1.118422 6.693199 10.485094 38 1 0 0.472237 5.595990 11.992054 39 1 0 3.102151 4.855575 8.684496 40 1 0 1.487654 5.941710 7.167846 41 1 0 1.940044 8.476330 2.378092 42 1 0 0.523905 10.870638 -0.870000 43 1 0 -1.342569 11.711099 0.596705 44 1 0 -0.908196 10.830502 5.204883 45 1 0 0.196259 9.918758 6.241035 46 1 0 -0.403601 6.452337 3.720004 47 1 0 -2.170052 6.510785 3.625985 48 1 0 -1.192552 7.383728 2.440354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842741 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650073 4.215775 4.781975 0.000000 5 N 5.380419 3.412012 5.618825 3.009997 0.000000 6 N 6.194098 4.680253 5.743175 3.117286 1.348515 7 N 7.487548 4.514561 5.759468 4.810674 2.185650 8 N 2.551247 5.225009 7.395844 2.800232 4.520621 9 N 9.329093 12.572146 13.229056 9.013387 10.430015 10 C 7.358540 5.143810 5.794823 4.235352 2.076258 11 C 6.300175 3.299499 5.625344 4.132653 1.343207 12 C 3.965906 2.906501 5.891334 2.415211 1.441610 13 C 3.993307 2.857417 4.868185 1.404135 2.493408 14 C 2.844068 3.065547 5.789682 2.436926 3.823270 15 C 3.753564 3.991395 5.465743 2.906720 5.033207 16 C 1.731890 4.204106 7.105633 2.958520 4.299312 17 C 1.712331 6.238647 9.477064 4.996597 5.948126 18 C 2.538659 6.272754 8.765807 4.104592 5.463181 19 C 8.172584 11.461569 12.321206 7.984613 9.424905 20 C 3.975885 7.546089 9.495898 4.779370 6.238442 21 C 4.689344 8.627298 10.862445 6.113686 7.256314 22 C 6.060638 9.843576 11.676100 6.991417 8.191951 23 C 6.749771 10.109512 11.267692 6.776655 8.243681 24 C 6.283674 9.210407 9.958312 5.604152 7.365494 25 C 4.971439 7.900746 9.000702 4.471141 6.314716 26 C 5.202093 2.364524 3.614915 2.348165 2.873067 27 C 6.351917 3.614241 2.343116 2.637949 3.661377 28 C 7.501920 4.067413 1.343167 4.019171 4.604814 29 C 7.737239 3.611890 2.346640 4.928514 4.934611 30 C 6.828642 2.344278 3.602020 4.779490 4.376250 31 C 5.526331 1.356437 4.054412 3.668097 3.342692 32 H 8.275906 6.190929 6.186554 4.912998 3.114370 33 H 6.216867 2.662084 5.861896 4.670002 2.126249 34 H 4.149031 4.755142 5.716305 0.971883 3.437981 35 H 2.842796 2.357291 6.088780 3.348068 4.014413 36 H 2.443360 7.127746 10.550506 6.053829 6.848207 37 H 4.411793 8.640057 11.384250 6.627751 7.495370 38 H 6.754912 10.700276 12.727160 8.017026 9.046874 39 H 7.106423 9.650936 9.805280 5.772711 7.688428 40 H 4.913495 7.290539 7.981948 3.597363 5.786165 41 H 6.502928 4.497980 2.584350 2.245048 3.925725 42 H 8.761190 4.498502 2.586097 5.967964 5.894447 43 H 7.263169 2.557091 4.498704 5.743643 5.029690 44 H 3.697273 2.322254 6.405753 3.345378 2.051826 45 H 3.621483 3.890922 6.706741 2.572182 2.056182 46 H 4.225638 4.805106 5.412150 2.562963 5.210226 47 H 3.540039 4.577393 6.403262 3.901181 5.932552 48 H 4.648232 3.725873 4.679929 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842648 6.683950 0.000000 9 N 9.798377 12.007664 7.607372 0.000000 10 C 1.318799 1.356071 6.144580 10.852430 0.000000 11 C 2.201777 1.317803 5.759610 11.722113 2.082169 12 C 2.438614 3.586647 3.289201 9.914158 3.466210 13 C 3.203357 4.417487 2.956327 9.966154 4.225895 14 C 4.645512 5.818996 2.463976 10.009654 5.716443 15 C 5.694661 6.888334 3.133725 10.287061 6.728808 16 C 4.966553 6.461941 1.301183 8.865992 6.184519 17 C 6.451625 8.094522 2.300774 7.744593 7.705934 18 C 5.729309 7.612615 1.376286 6.844229 7.034452 19 C 8.872517 11.090234 6.465629 1.159209 9.981177 20 C 6.207566 8.282592 2.455602 5.378171 7.503031 21 C 7.206863 9.241001 3.728762 4.819449 8.460148 22 C 7.951036 10.066768 4.867128 3.501043 9.159466 23 C 7.819192 10.030295 5.070979 2.586523 8.998871 24 C 6.908359 9.155556 4.228858 3.502371 8.104540 25 C 6.045122 8.245855 2.849542 4.821491 7.313017 26 C 3.636352 4.166630 4.412750 11.318215 4.269701 27 C 4.016434 4.537230 5.171990 11.535188 4.479414 28 C 4.982703 4.959584 6.514439 12.860433 5.139829 29 C 5.572355 5.073732 7.181164 13.918525 5.593835 30 C 5.301376 4.735028 6.659633 13.747458 5.421077 31 C 4.384439 4.269177 5.337226 12.509216 4.779892 32 H 2.094159 2.144465 6.873712 10.875437 1.077325 33 H 3.224622 2.146376 6.090500 12.474227 3.139906 34 H 3.481435 5.398643 1.973872 8.148980 4.725542 35 H 5.067371 5.871774 3.315078 10.915546 6.010562 36 H 7.338248 8.952377 3.340273 7.704740 8.571320 37 H 7.595465 9.492386 4.074234 5.620217 8.828922 38 H 8.815927 10.882573 5.825162 3.481571 9.991882 39 H 7.093825 9.352359 4.862516 3.484590 8.224140 40 H 5.512656 7.697409 2.492323 5.633413 6.774096 41 H 3.963636 4.904595 4.925241 10.761240 4.543025 42 H 6.484329 5.760048 8.249713 14.926864 6.360858 43 H 6.056550 5.208428 7.413731 14.636004 6.081477 44 H 3.281911 3.901862 3.765119 10.638870 4.106363 45 H 2.611296 4.194432 2.693117 8.934797 3.809266 46 H 5.622747 7.068562 2.925800 9.532157 6.708466 47 H 6.654624 7.842652 3.442557 10.482813 7.720393 48 H 5.887565 6.796167 4.133646 11.228685 6.766927 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435242 1.547756 0.000000 14 C 4.696509 2.529291 1.560513 0.000000 15 C 5.864824 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891817 2.504384 1.499503 2.477732 17 C 7.056034 4.643736 4.773388 3.903999 4.683950 18 C 6.702857 4.263116 4.240453 3.656936 4.326843 19 C 10.731171 8.839345 8.886184 8.882819 9.191911 20 C 7.543405 5.242843 5.252545 4.913261 5.438659 21 C 8.524905 6.305158 6.508567 6.130831 6.726959 22 C 9.479872 7.377965 7.568571 7.321295 7.830555 23 C 9.563729 7.550790 7.589132 7.509239 7.869065 24 C 8.702544 6.693020 6.547933 6.559337 6.806978 25 C 7.656961 5.492856 5.293736 5.201148 5.506770 26 C 3.283834 2.527463 1.516873 2.516005 3.004833 27 C 4.009331 3.634207 2.525313 3.555683 3.569900 28 C 4.590923 4.769950 3.793248 4.696682 4.574076 29 C 4.608485 5.105635 4.333819 5.071957 5.082031 30 C 3.983002 4.384622 3.832077 4.405813 4.702776 31 C 3.268674 3.082944 2.547133 3.132968 3.707937 32 H 3.122121 4.452053 5.122294 6.637700 7.567147 33 H 1.077275 2.825300 3.694061 4.707769 5.892515 34 H 4.689451 2.631048 1.919768 2.487336 3.018382 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922093 5.584481 5.823316 4.937123 5.689507 37 H 8.696060 6.479468 6.811913 6.305561 7.012097 38 H 10.303427 8.248517 8.534329 8.253694 8.807550 39 H 9.009764 7.140908 6.878955 7.027146 7.141799 40 H 7.118842 4.990521 4.561795 4.567492 4.733028 41 H 4.512742 3.891164 2.721136 3.781799 3.657690 42 H 5.431857 6.152620 5.413148 6.115406 6.038540 43 H 4.442786 5.043032 4.676268 5.094054 5.453803 44 H 2.643463 1.086488 2.182343 2.664886 4.135219 45 H 3.274632 1.087427 2.157133 2.844451 4.210679 46 H 6.176903 4.172753 2.770279 2.157228 1.088271 47 H 6.753304 4.687072 3.498905 2.164191 1.088442 48 H 5.815884 4.236139 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598760 5.685022 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708751 1.398663 22 C 5.964398 4.393262 3.764004 2.446843 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520820 4.937509 3.753229 2.447127 2.417365 25 C 4.140158 3.760328 2.478831 3.709946 1.398044 26 C 3.835225 6.192196 5.724854 10.265300 6.738287 27 C 4.829362 7.190202 6.534540 10.544217 7.368991 28 C 6.072512 8.468565 7.878814 11.887779 8.745104 29 C 6.522275 8.910679 8.509504 12.907526 9.521498 30 C 5.827669 8.132339 7.910470 12.688694 9.048798 31 C 4.498515 6.779369 6.559884 11.431738 7.715899 32 H 7.053427 8.487859 7.718792 10.087123 8.021638 33 H 5.477095 7.190430 7.022137 11.446199 8.014758 34 H 2.480543 4.225101 3.214547 7.094109 3.811788 35 H 2.117328 4.258737 4.326282 9.775146 5.691034 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824643 2.720412 2.721640 4.571086 2.155369 38 H 6.851589 5.052082 4.635123 2.666547 3.396761 39 H 6.157454 5.875083 4.619354 2.667642 3.397033 40 H 3.755258 4.030522 2.676091 4.581444 2.143879 41 H 4.850326 7.106877 6.274632 9.812447 6.928041 42 H 7.579573 9.970448 9.581585 13.930221 10.590076 43 H 6.472315 8.680225 8.600141 13.560196 9.809276 44 H 3.046104 4.663355 4.600734 9.539975 5.745646 45 H 2.628573 3.926630 3.452493 7.857455 4.313137 46 H 2.745293 4.784965 4.142587 8.473541 5.016021 47 H 2.699472 4.527537 4.395820 9.379204 5.559891 48 H 3.427650 5.714229 5.375804 10.151141 6.475830 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398539 0.000000 24 C 2.782085 2.420827 1.397295 0.000000 25 C 2.408710 2.782198 2.404484 1.382391 0.000000 26 C 8.015822 9.055589 9.005372 7.893698 6.682504 27 C 8.709627 9.623425 9.377876 8.150412 7.057277 28 C 10.086548 11.005044 10.741850 9.496082 8.423457 29 C 10.820800 11.836190 11.701154 10.515106 9.365097 30 C 10.277847 11.387048 11.412439 10.324442 9.092516 31 C 8.921394 10.049843 10.130370 9.091881 7.832102 32 H 8.938056 9.501625 9.225506 8.337982 7.698504 33 H 8.978854 10.029921 10.219546 9.387500 8.259695 34 H 5.154773 6.032418 5.850372 4.711616 3.528613 35 H 6.801298 8.063398 8.378333 7.512412 6.140479 36 H 2.911346 4.235944 5.266799 5.286875 4.292104 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140526 1.080181 2.151312 3.398712 3.862357 39 H 3.862354 3.399045 2.150328 1.080281 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291182 9.093146 8.715169 7.431267 6.435696 42 H 11.895512 12.902284 12.741563 11.536102 10.405666 43 H 10.987075 12.146549 12.256964 11.219079 9.957281 44 H 6.704999 7.876279 8.210092 7.452393 6.204509 45 H 5.303677 6.351536 6.569770 5.802787 4.636832 46 H 6.366097 7.340935 7.213127 6.059822 4.840142 47 H 6.751254 7.895257 8.042074 7.079155 5.778715 48 H 7.782351 8.869565 8.853171 7.735857 6.466271 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153531 5.153285 5.736301 6.288666 6.283334 33 H 3.376201 4.281152 4.708236 4.423077 3.540882 34 H 3.182158 3.591078 4.972834 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235170 8.258829 9.530382 9.937285 9.110479 37 H 8.322754 9.153646 10.512734 11.131973 10.466599 38 H 10.034766 10.649451 12.031912 12.830851 12.333494 39 H 8.112825 8.187442 9.485103 10.598495 10.547800 40 H 5.856750 6.111282 7.459380 8.456323 8.280021 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433403 5.669319 6.125044 5.452248 46 H 3.359963 3.613394 4.718591 5.486200 5.324564 47 H 3.996693 4.612984 5.524557 5.913839 5.448507 48 H 2.664248 3.040052 3.796811 4.215795 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739206 0.000000 33 H 2.919790 4.151888 0.000000 34 H 4.416841 5.368468 5.232416 0.000000 35 H 2.801574 7.009701 4.402312 3.495437 0.000000 36 H 7.760874 9.333878 8.027180 5.261084 5.198829 37 H 9.092222 9.379433 9.047696 5.700461 6.826217 38 H 10.981847 10.316872 10.832723 7.061345 8.935769 39 H 9.387682 8.350608 9.762226 4.972664 8.039954 40 H 7.076354 7.173884 7.733784 2.705640 5.586093 41 H 3.358089 5.071156 4.978582 3.152767 4.414232 42 H 3.376666 6.974680 5.196583 6.903839 5.945102 43 H 2.129151 6.963941 3.774022 6.532880 4.527393 44 H 2.968442 5.152020 2.547927 3.531941 2.452935 45 H 4.131427 4.675687 3.710352 2.390075 3.254255 46 H 4.352827 7.437204 6.381823 2.560839 3.053911 47 H 4.501095 8.582604 6.690326 3.847672 2.510263 48 H 3.199826 7.603766 5.766076 3.659092 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267803 0.000000 38 H 4.688532 2.450508 0.000000 39 H 6.301466 4.942900 4.290059 0.000000 40 H 4.765327 4.284916 4.942021 2.467086 0.000000 41 H 8.180127 8.846313 10.142932 7.364176 5.437895 42 H 10.992447 12.210094 13.901690 11.580877 9.477875 43 H 9.605449 11.090979 13.059176 11.496353 9.191078 44 H 5.524082 6.711341 8.681670 7.993143 5.787366 45 H 4.824032 5.490415 7.199771 6.328549 4.282942 46 H 5.802486 6.807013 8.362250 6.283798 3.965501 47 H 5.430554 6.941656 8.820978 7.491621 5.123226 48 H 6.718716 8.074663 9.859133 7.989076 5.622464 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181939 6.118738 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650571 4.327991 47 H 4.723716 6.817595 6.074911 4.769188 4.904304 48 H 3.318255 5.105214 4.706134 4.427610 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189338461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2790911354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000025 0.000025 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3373 1949. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2417 2148. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000166 0.000003570 0.000001062 2 9 0.000002219 0.000003286 0.000001483 3 9 -0.000001256 -0.000001152 -0.000000744 4 8 -0.000000858 -0.000000817 -0.000000458 5 7 0.000003865 -0.000000741 -0.000000155 6 7 0.000003143 -0.000002396 0.000000238 7 7 0.000005523 -0.000001901 0.000000152 8 7 -0.000001306 0.000000770 0.000000121 9 7 -0.000003110 -0.000005849 -0.000002430 10 6 0.000004354 -0.000003680 -0.000000224 11 6 0.000004232 -0.000000117 0.000001504 12 6 0.000002019 0.000000029 0.000000477 13 6 0.000000479 0.000000795 0.000000085 14 6 -0.000000878 0.000002150 0.000000611 15 6 -0.000002519 0.000002619 0.000000360 16 6 -0.000000233 0.000002254 0.000000510 17 6 -0.000000321 0.000002647 0.000000724 18 6 -0.000000965 0.000000842 -0.000000007 19 6 -0.000002919 -0.000004626 -0.000002359 20 6 -0.000001315 -0.000000523 -0.000000527 21 6 -0.000000955 -0.000000596 -0.000000419 22 6 -0.000000915 -0.000002132 -0.000000977 23 6 -0.000002491 -0.000003193 -0.000001541 24 6 -0.000002664 -0.000003405 -0.000001115 25 6 -0.000002406 -0.000001816 -0.000000967 26 6 0.000000237 0.000000896 0.000000428 27 6 -0.000000537 -0.000000144 -0.000000385 28 6 -0.000000799 0.000000045 0.000000322 29 6 0.000000441 0.000001278 0.000000405 30 6 0.000001483 0.000002347 0.000000827 31 6 0.000001355 0.000002112 0.000001209 32 1 0.000004618 -0.000004563 -0.000000575 33 1 0.000004794 0.000000612 0.000001196 34 1 -0.000000853 -0.000000858 -0.000000377 35 1 0.000000010 0.000003535 0.000001134 36 1 -0.000000233 0.000003115 0.000000927 37 1 -0.000000381 0.000000569 0.000000127 38 1 -0.000001087 -0.000001879 -0.000000929 39 1 -0.000003490 -0.000004341 -0.000002072 40 1 -0.000002627 -0.000001903 -0.000001160 41 1 -0.000001289 -0.000001293 -0.000000738 42 1 0.000000377 0.000001419 0.000000595 43 1 0.000002096 0.000003444 0.000001512 44 1 0.000002828 0.000001710 0.000001057 45 1 0.000002120 0.000000064 0.000000441 46 1 -0.000003438 0.000001394 -0.000000244 47 1 -0.000003421 0.000003613 0.000000479 48 1 -0.000002761 0.000002809 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005849 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000101 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= 6.82D-11 DEPred=-3.22D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.63097639D-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: 0.36633 0.63367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.744021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100693 6.703117 2 9 0 -1.707141 11.025979 3.033195 3 9 0 2.316910 9.183278 -0.078965 4 8 0 1.179268 8.317541 4.484318 5 7 0 1.080571 11.284221 4.983509 6 7 0 2.361962 11.070301 5.345129 7 7 0 2.167753 13.017915 4.215783 8 7 0 -0.478476 7.325598 6.511441 9 7 0 3.572285 4.011923 12.032585 10 6 0 2.969807 12.137013 4.863589 11 6 0 0.986144 12.441976 4.309053 12 6 0 0.046439 10.312770 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255964 8.316075 4.393503 15 6 0 -1.256762 7.085935 3.485359 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169910 7.374462 8.070359 18 6 0 -0.876120 7.028287 7.795048 19 6 0 2.818156 4.523532 11.316128 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204450 6.282055 10.080700 22 6 0 0.690301 5.670414 10.936741 23 6 0 1.888760 5.153188 10.434662 24 6 0 2.176263 5.255913 9.071130 25 6 0 1.271763 5.867267 8.223114 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178808 1.991252 28 6 0 1.313094 9.636221 0.689992 29 6 0 0.414742 10.538066 0.151303 30 6 0 -0.614915 11.000265 0.959063 31 6 0 -0.705586 10.541007 2.257559 32 1 0 4.028923 12.287446 4.991150 33 1 0 0.050759 12.814643 3.926045 34 1 0 1.005182 7.864193 5.326177 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727081 7.230737 8.979680 37 1 0 -1.118471 6.693126 10.485078 38 1 0 0.472195 5.595945 11.992048 39 1 0 3.102199 4.855677 8.684530 40 1 0 1.487697 5.941786 7.167868 41 1 0 1.940029 8.476314 2.378071 42 1 0 0.523895 10.870663 -0.869992 43 1 0 -1.342562 11.711132 0.596729 44 1 0 -0.908173 10.830490 5.204899 45 1 0 0.196286 9.918733 6.241035 46 1 0 -0.403630 6.452333 3.719982 47 1 0 -2.170081 6.510800 3.625975 48 1 0 -1.192582 7.383743 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380454 3.412002 5.618820 3.010004 0.000000 6 N 6.194142 4.680236 5.743142 3.117282 1.348515 7 N 7.487581 4.514547 5.759475 4.810689 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520608 9 N 9.329093 12.572126 13.229079 9.013391 10.429978 10 C 7.358581 5.143791 5.794796 4.235356 2.076258 11 C 6.300202 3.299492 5.625366 4.132672 1.343207 12 C 3.965938 2.906499 5.891333 2.415213 1.441611 13 C 3.993320 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753541 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238650 9.477069 4.996607 5.948149 18 C 2.538659 6.272749 8.765815 4.104598 5.463183 19 C 8.172585 11.461550 12.321227 7.984616 9.424871 20 C 3.975885 7.546078 9.495909 4.779375 6.238431 21 C 4.689342 8.627295 10.862465 6.113703 7.256328 22 C 6.060636 9.843569 11.676122 6.991432 8.191954 23 C 6.749771 10.109496 11.267710 6.776659 8.243653 24 C 6.283675 9.210383 9.958323 5.604142 7.365438 25 C 4.971441 7.900724 9.000709 4.471129 6.314664 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934602 30 C 6.828648 2.344278 3.602020 4.779490 4.376239 31 C 5.526340 1.356437 4.054412 3.668097 3.342683 32 H 8.275950 6.190906 6.186511 4.912998 3.114369 33 H 6.216885 2.662089 5.861941 4.670024 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014411 36 H 2.443359 7.127750 10.550512 6.053840 6.848235 37 H 4.411790 8.640064 11.384274 6.627778 7.495412 38 H 6.754910 10.700273 12.727187 8.017048 9.046891 39 H 7.106426 9.650905 9.805287 5.772690 7.688349 40 H 4.913500 7.290510 7.981946 3.597330 5.786086 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894438 43 H 7.263176 2.557091 4.498704 5.743642 5.029678 44 H 3.697303 2.322255 6.405754 3.345379 2.051825 45 H 3.621527 3.890921 6.706738 2.572183 2.056183 46 H 4.225619 4.805106 5.412152 2.562962 5.210229 47 H 3.540004 4.577394 6.403265 3.901180 5.932553 48 H 4.648211 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798350 12.007622 7.607375 0.000000 10 C 1.318799 1.356072 6.144574 10.852400 0.000000 11 C 2.201777 1.317803 5.759596 11.722068 2.082169 12 C 2.438614 3.586647 3.289184 9.914123 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133742 10.287095 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184525 17 C 6.451664 8.094544 2.300774 7.744593 7.705969 18 C 5.729324 7.612617 1.376286 6.844230 7.034464 19 C 8.872493 11.090197 6.465631 1.159209 9.981150 20 C 6.207568 8.282582 2.455603 5.378172 7.503031 21 C 7.206900 9.241018 3.728764 4.819449 8.460183 22 C 7.951060 10.066772 4.867130 3.501043 9.159488 23 C 7.819175 10.030266 5.070981 2.586523 8.998852 24 C 6.908305 9.155498 4.228859 3.502372 8.104483 25 C 6.045072 8.245803 2.849542 4.821491 7.312966 26 C 3.636330 4.166632 4.412748 11.318213 4.269685 27 C 4.016406 4.537237 5.171993 11.535199 4.479394 28 C 4.982670 4.959586 6.514443 12.860447 5.139802 29 C 5.572322 5.073727 7.181166 13.918530 5.593803 30 C 5.301346 4.735016 6.659632 13.747453 5.421047 31 C 4.384414 4.269168 5.337222 12.509207 4.779868 32 H 2.094159 2.144465 6.873708 10.875413 1.077325 33 H 3.224622 2.146377 6.090482 12.474174 3.139906 34 H 3.481428 5.398648 1.973873 8.148982 4.725540 35 H 5.067365 5.871769 3.315077 10.915545 6.010555 36 H 7.338294 8.952404 3.340273 7.704739 8.571364 37 H 7.595535 9.492433 4.074237 5.620216 8.828989 38 H 8.815970 10.882594 5.825164 3.481570 9.991925 39 H 7.093737 9.352273 4.862516 3.484591 8.224048 40 H 5.512566 7.697330 2.492323 5.633413 6.774009 41 H 3.963613 4.904609 4.925248 10.761259 4.543013 42 H 6.484295 5.760041 8.249715 14.926872 6.360824 43 H 6.056522 5.208411 7.413728 14.635994 6.081446 44 H 3.281913 3.901859 3.765097 10.638828 4.106363 45 H 2.611304 4.194431 2.693098 8.934754 3.809270 46 H 5.622742 7.068571 2.925822 9.532203 6.708464 47 H 6.654619 7.842654 3.442577 10.482855 7.720389 48 H 5.887551 6.796170 4.133661 11.228722 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773396 3.903998 4.683942 18 C 6.702852 4.263112 4.240455 3.656937 4.326851 19 C 10.731129 8.839313 8.886178 8.882825 9.191943 20 C 7.543387 5.242827 5.252543 4.913264 5.438677 21 C 8.524908 6.305162 6.508577 6.130835 6.726969 22 C 9.479864 7.377959 7.568577 7.321300 7.830572 23 C 9.563694 7.550761 7.589126 7.509245 7.869094 24 C 8.702486 6.692971 6.547916 6.559342 6.807017 25 C 7.656909 5.492809 5.293719 5.201152 5.506806 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009352 3.634206 2.525313 3.555684 3.569901 28 C 4.590942 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567138 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584501 5.823326 4.937121 5.689496 37 H 8.696089 6.479495 6.811933 6.305566 7.012096 38 H 10.303432 8.248522 8.534340 8.253699 8.807561 39 H 9.009685 7.140842 6.878930 7.027151 7.141847 40 H 7.118768 4.990452 4.561764 4.567497 4.733076 41 H 4.512767 3.891164 2.721137 3.781800 3.657692 42 H 5.431869 6.152618 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210683 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446843 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709946 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715896 32 H 7.053435 8.487901 7.718810 10.087104 8.021646 33 H 5.477093 7.190430 7.022123 11.446150 8.014731 34 H 2.480547 4.225113 3.214554 7.094111 3.811794 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030526 2.676092 4.581444 2.143879 41 H 4.850328 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970451 9.581588 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560187 9.809272 44 H 3.046101 4.663365 4.600722 9.539936 5.745622 45 H 2.628580 3.926656 3.452491 7.857415 4.313117 46 H 2.745294 4.784961 4.142600 8.473584 5.016047 47 H 2.699471 4.527522 4.395828 9.379243 5.559911 48 H 3.427650 5.714221 5.375811 10.151175 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709644 9.623441 9.377886 8.150413 7.057275 28 C 10.086563 11.005060 10.741861 9.496085 8.423458 29 C 10.820811 11.836200 11.701159 10.515104 9.365094 30 C 10.277852 11.387052 11.412436 10.324432 9.092506 31 C 8.921398 10.049844 10.130363 9.091866 7.832088 32 H 8.938103 9.501660 9.225495 8.337928 7.698455 33 H 8.978843 10.029899 10.219503 9.387442 8.259642 34 H 5.154790 6.032432 5.850374 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093169 8.715186 7.431274 6.435700 42 H 11.895524 12.902296 12.741570 11.536102 10.405665 43 H 10.987078 12.146548 12.256957 11.219066 9.957268 44 H 6.704992 7.876263 8.210056 7.452342 6.204460 45 H 5.303682 6.351529 6.569734 5.802727 4.636773 46 H 6.366114 7.340960 7.213167 6.059873 4.840190 47 H 6.751259 7.895273 8.042110 7.079206 5.778764 48 H 7.782361 8.869582 8.853201 7.735896 6.466306 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153255 5.736260 6.288622 6.283295 33 H 3.376232 4.281192 4.708279 4.423117 3.540914 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937289 9.110482 37 H 8.322772 9.153669 10.512755 11.131990 10.466612 38 H 10.034779 10.649472 12.031933 12.830866 12.333501 39 H 8.112807 8.187435 9.485100 10.598487 10.547784 40 H 5.856728 6.111270 7.459371 8.456312 8.280004 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495439 0.000000 36 H 7.760878 9.333930 8.027180 5.261096 5.198825 37 H 9.092234 9.379516 9.047706 5.700488 6.826215 38 H 10.981853 10.316931 10.832711 7.061364 8.935766 39 H 9.387660 8.350512 9.762152 4.972643 8.039954 40 H 7.076332 7.173795 7.733717 2.705605 5.586093 41 H 3.358089 5.071133 4.978621 3.152771 4.414233 42 H 3.376667 6.974632 5.196623 6.903841 5.945103 43 H 2.129151 6.963901 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710344 2.390066 3.254259 46 H 4.352828 7.437199 6.381842 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603750 5.766097 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846341 10.142960 7.364175 5.437886 42 H 10.992450 12.210111 13.901706 11.580873 9.477867 43 H 9.605451 11.090989 13.059179 11.496333 9.191060 44 H 5.524094 6.711355 8.681663 7.993079 5.787302 45 H 4.824062 5.490449 7.199776 6.328470 4.282858 46 H 5.802479 6.807019 8.362270 6.283859 3.965565 47 H 5.430535 6.941644 8.820985 7.491685 5.123293 48 H 6.718705 8.074663 9.859146 7.989124 5.622510 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190165413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791738347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000020 -0.000016 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2407 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2038 1009. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000057 0.000003823 0.000001193 2 9 0.000002223 0.000003264 0.000001492 3 9 -0.000001392 -0.000001109 -0.000000653 4 8 -0.000000690 -0.000000841 -0.000000409 5 7 0.000003319 -0.000000846 0.000000345 6 7 0.000003237 -0.000002548 -0.000000096 7 7 0.000005317 -0.000002035 0.000000381 8 7 -0.000001169 0.000000751 0.000000052 9 7 -0.000003065 -0.000005917 -0.000002460 10 6 0.000004408 -0.000003233 -0.000000144 11 6 0.000004536 -0.000000500 0.000000833 12 6 0.000002126 0.000000371 0.000000576 13 6 0.000000326 0.000000761 0.000000282 14 6 -0.000000710 0.000002283 0.000000584 15 6 -0.000002618 0.000002551 0.000000277 16 6 -0.000000602 0.000002175 0.000000542 17 6 -0.000000349 0.000002529 0.000000732 18 6 -0.000000982 0.000000946 0.000000094 19 6 -0.000002931 -0.000004588 -0.000002248 20 6 -0.000001403 -0.000000502 -0.000000489 21 6 -0.000000947 -0.000000544 -0.000000332 22 6 -0.000001283 -0.000001945 -0.000000917 23 6 -0.000002294 -0.000003308 -0.000001456 24 6 -0.000002738 -0.000003336 -0.000001488 25 6 -0.000002275 -0.000001939 -0.000001041 26 6 0.000000281 0.000000905 0.000000372 27 6 -0.000000570 -0.000000218 -0.000000211 28 6 -0.000000593 0.000000039 -0.000000096 29 6 0.000000428 0.000001270 0.000000500 30 6 0.000001380 0.000002367 0.000001021 31 6 0.000001333 0.000002137 0.000000961 32 1 0.000004638 -0.000004616 -0.000000531 33 1 0.000004891 0.000000733 0.000001234 34 1 -0.000000886 -0.000000831 -0.000000443 35 1 0.000000015 0.000003471 0.000001113 36 1 -0.000000228 0.000003031 0.000000917 37 1 -0.000000313 0.000000570 0.000000121 38 1 -0.000001087 -0.000001866 -0.000000872 39 1 -0.000003428 -0.000004392 -0.000002092 40 1 -0.000002622 -0.000001933 -0.000001150 41 1 -0.000001307 -0.000001267 -0.000000671 42 1 0.000000417 0.000001408 0.000000557 43 1 0.000002098 0.000003428 0.000001517 44 1 0.000002910 0.000001648 0.000001107 45 1 0.000002119 -0.000000004 0.000000401 46 1 -0.000003398 0.000001416 -0.000000243 47 1 -0.000003353 0.000003682 0.000000497 48 1 -0.000002711 0.000002757 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005917 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000028 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= -6.14D-11 DEPred=-5.74D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.20776896D-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: 0.85197 0.14803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 0.00000 2.49029 R13 2.45888 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0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.891386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100698 6.703119 2 9 0 -1.707144 11.025976 3.033192 3 9 0 2.316913 9.183279 -0.078963 4 8 0 1.179269 8.317545 4.484320 5 7 0 1.080567 11.284224 4.983510 6 7 0 2.361957 11.070306 5.345134 7 7 0 2.167750 13.017918 4.215783 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572283 4.011914 12.032581 10 6 0 2.969802 12.137018 4.863594 11 6 0 0.986141 12.441977 4.309050 12 6 0 0.046436 10.312772 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256758 7.085934 3.485359 16 6 0 -1.425136 7.892693 5.822011 17 6 0 -2.169907 7.374467 8.070361 18 6 0 -0.876118 7.028289 7.795049 19 6 0 2.818154 4.523525 11.316125 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204445 6.282062 10.080701 22 6 0 0.690306 5.670419 10.936741 23 6 0 1.888759 5.153184 10.434660 24 6 0 2.176258 5.255901 9.071126 25 6 0 1.271758 5.867257 8.223111 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219472 9.178810 1.991254 28 6 0 1.313096 9.636222 0.689993 29 6 0 0.414742 10.538064 0.151302 30 6 0 -0.614916 11.000263 0.959061 31 6 0 -0.705587 10.541005 2.257558 32 1 0 4.028918 12.287453 4.991158 33 1 0 0.050757 12.814641 3.926038 34 1 0 1.005183 7.864195 5.326179 35 1 0 -2.084650 8.969941 4.122702 36 1 0 -2.727077 7.230744 8.979682 37 1 0 -1.118462 6.693142 10.485081 38 1 0 0.472203 5.595956 11.992050 39 1 0 3.102190 4.855657 8.684525 40 1 0 1.487689 5.941771 7.167865 41 1 0 1.940032 8.476317 2.378073 42 1 0 0.523896 10.870661 -0.869993 43 1 0 -1.342563 11.711127 0.596726 44 1 0 -0.908176 10.830491 5.204897 45 1 0 0.196282 9.918736 6.241035 46 1 0 -0.403625 6.452333 3.719984 47 1 0 -2.170077 6.510797 3.625975 48 1 0 -1.192577 7.383741 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842752 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380449 3.412003 5.618821 3.010003 0.000000 6 N 6.194135 4.680238 5.743146 3.117282 1.348515 7 N 7.487575 4.514549 5.759474 4.810687 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520610 9 N 9.329093 12.572129 13.229077 9.013391 10.429983 10 C 7.358575 5.143793 5.794800 4.235356 2.076258 11 C 6.300197 3.299493 5.625364 4.132670 1.343207 12 C 3.965933 2.906499 5.891333 2.415213 1.441611 13 C 3.993318 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753545 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299315 17 C 1.712331 6.238648 9.477069 4.996605 5.948145 18 C 2.538659 6.272750 8.765814 4.104598 5.463182 19 C 8.172584 11.461552 12.321225 7.984616 9.424875 20 C 3.975885 7.546079 9.495908 4.779375 6.238432 21 C 4.689342 8.627294 10.862462 6.113701 7.256324 22 C 6.060637 9.843569 11.676120 6.991430 8.191952 23 C 6.749771 10.109498 11.267709 6.776659 8.243657 24 C 6.283675 9.210387 9.958324 5.604145 7.365448 25 C 4.971441 7.900728 9.000710 4.471132 6.314673 26 C 5.202100 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376241 31 C 5.526338 1.356437 4.054412 3.668097 3.342684 32 H 8.275944 6.190909 6.186516 4.912998 3.114369 33 H 6.216881 2.662088 5.861936 4.670021 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127748 10.550511 6.053838 6.848230 37 H 4.411790 8.640061 11.384270 6.627774 7.495402 38 H 6.754910 10.700271 12.727183 8.017044 9.046885 39 H 7.106425 9.650911 9.805288 5.772695 7.688364 40 H 4.913499 7.290516 7.981948 3.597338 5.786101 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263174 2.557091 4.498704 5.743642 5.029680 44 H 3.697298 2.322254 6.405754 3.345379 2.051825 45 H 3.621520 3.890921 6.706739 2.572183 2.056183 46 H 4.225622 4.805107 5.412152 2.562963 5.210229 47 H 3.540009 4.577394 6.403265 3.901180 5.932553 48 H 4.648214 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798354 12.007629 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852405 0.000000 11 C 2.201777 1.317803 5.759598 11.722074 2.082169 12 C 2.438614 3.586647 3.289186 9.914128 3.466210 13 C 3.203349 4.417491 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888338 3.133740 10.287091 6.728804 16 C 4.966560 6.461944 1.301183 8.865993 6.184524 17 C 6.451657 8.094539 2.300774 7.744592 7.705963 18 C 5.729321 7.612617 1.376286 6.844229 7.034462 19 C 8.872497 11.090203 6.465630 1.159209 9.981154 20 C 6.207568 8.282583 2.455603 5.378171 7.503031 21 C 7.206893 9.241013 3.728764 4.819448 8.460175 22 C 7.951055 10.066770 4.867130 3.501042 9.159483 23 C 7.819178 10.030270 5.070980 2.586522 8.998855 24 C 6.908315 9.155509 4.228859 3.502371 8.104494 25 C 6.045081 8.245813 2.849542 4.821491 7.312976 26 C 3.636333 4.166632 4.412749 11.318214 4.269686 27 C 4.016410 4.537236 5.171993 11.535198 4.479396 28 C 4.982675 4.959586 6.514443 12.860446 5.139805 29 C 5.572326 5.073728 7.181166 13.918530 5.593807 30 C 5.301350 4.735018 6.659632 13.747454 5.421051 31 C 4.384418 4.269169 5.337223 12.509208 4.779871 32 H 2.094159 2.144465 6.873709 10.875417 1.077325 33 H 3.224622 2.146377 6.090485 12.474181 3.139906 34 H 3.481428 5.398647 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338287 8.952399 3.340273 7.704739 8.571356 37 H 7.595521 9.492422 4.074236 5.620216 8.828976 38 H 8.815961 10.882588 5.825164 3.481569 9.991916 39 H 7.093753 9.352290 4.862516 3.484591 8.224066 40 H 5.512583 7.697345 2.492323 5.633413 6.774025 41 H 3.963617 4.904607 4.925247 10.761258 4.543014 42 H 6.484299 5.760042 8.249715 14.926872 6.360829 43 H 6.056526 5.208413 7.413728 14.635996 6.081450 44 H 3.281913 3.901859 3.765100 10.638834 4.106363 45 H 2.611303 4.194432 2.693100 8.934760 3.809269 46 H 5.622743 7.068570 2.925820 9.532196 6.708465 47 H 6.654620 7.842654 3.442574 10.482850 7.720390 48 H 5.887553 6.796170 4.133659 11.228717 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056044 4.643749 4.773395 3.903998 4.683944 18 C 6.702852 4.263112 4.240455 3.656937 4.326850 19 C 10.731135 8.839317 8.886179 8.882824 9.191939 20 C 7.543388 5.242828 5.252543 4.913264 5.438675 21 C 8.524905 6.305160 6.508575 6.130834 6.726968 22 C 9.479863 7.377958 7.568576 7.321299 7.830570 23 C 9.563699 7.550765 7.589127 7.509244 7.869091 24 C 8.702496 6.692980 6.547920 6.559342 6.807012 25 C 7.656918 5.492817 5.293723 5.201152 5.506801 26 C 3.283847 2.527462 1.516873 2.516005 3.004834 27 C 4.009350 3.634206 2.525313 3.555684 3.569901 28 C 4.590940 4.769948 3.793247 4.696683 4.574078 29 C 4.608497 5.105633 4.333819 5.071958 5.082032 30 C 3.983007 4.384620 3.832076 4.405814 4.702777 31 C 3.268678 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122287 6.637696 7.567139 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922105 5.584497 5.823324 4.937121 5.689498 37 H 8.696081 6.479488 6.811929 6.305565 7.012097 38 H 10.303428 8.248519 8.534337 8.253698 8.807561 39 H 9.009700 7.140854 6.878935 7.027151 7.141840 40 H 7.118782 4.990465 4.561770 4.567497 4.733069 41 H 4.512764 3.891164 2.721137 3.781800 3.657692 42 H 5.431868 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192201 5.724856 10.265299 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745110 29 C 6.522276 8.910681 8.509507 12.907530 9.521502 30 C 5.827669 8.132341 7.910469 12.688691 9.048796 31 C 4.498515 6.779371 6.559883 11.431731 7.715896 32 H 7.053434 8.487894 7.718808 10.087108 8.021645 33 H 5.477093 7.190428 7.022124 11.446156 8.014734 34 H 2.480547 4.225112 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720407 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274640 9.812463 6.928052 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046101 4.663362 4.600723 9.539941 5.745625 45 H 2.628579 3.926651 3.452490 7.857420 4.313119 46 H 2.745294 4.784962 4.142599 8.473578 5.016044 47 H 2.699472 4.527525 4.395827 9.379238 5.559909 48 H 3.427650 5.714222 5.375811 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055595 9.005372 7.893691 6.682496 27 C 8.709641 9.623438 9.377885 8.150414 7.057277 28 C 10.086561 11.005058 10.741860 9.496086 8.423459 29 C 10.820809 11.836198 11.701159 10.515106 9.365095 30 C 10.277851 11.387051 11.412436 10.324434 9.092508 31 C 8.921397 10.049843 10.130364 9.091869 7.832091 32 H 8.938094 9.501654 9.225497 8.337938 7.698465 33 H 8.978842 10.029900 10.219509 9.387452 8.259651 34 H 5.154787 6.032430 5.850374 4.711608 3.528603 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291201 9.093166 8.715185 7.431275 6.435701 42 H 11.895521 12.902294 12.741570 11.536104 10.405667 43 H 10.987076 12.146548 12.256958 11.219069 9.957271 44 H 6.704991 7.876263 8.210061 7.452350 6.204468 45 H 5.303680 6.351528 6.569739 5.802737 4.636783 46 H 6.366113 7.340958 7.213162 6.059866 4.840184 47 H 6.751260 7.895272 8.042105 7.079199 5.778757 48 H 7.782361 8.869580 8.853197 7.735891 6.466301 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153259 5.736265 6.288627 6.283300 33 H 3.376228 4.281187 4.708273 4.423112 3.540910 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937288 9.110480 37 H 8.322768 9.153665 10.512751 11.131987 10.466609 38 H 10.034776 10.649468 12.031930 12.830863 12.333499 39 H 8.112812 8.187439 9.485103 10.598491 10.547788 40 H 5.856733 6.111274 7.459375 8.456316 8.280008 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612986 5.524560 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739180 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495439 0.000000 36 H 7.760877 9.333922 8.027178 5.261095 5.198825 37 H 9.092231 9.379500 9.047700 5.700483 6.826215 38 H 10.981851 10.316920 10.832709 7.061361 8.935766 39 H 9.387665 8.350531 9.762165 4.972648 8.039954 40 H 7.076337 7.173812 7.733729 2.705612 5.586094 41 H 3.358089 5.071136 4.978616 3.152770 4.414233 42 H 3.376666 6.974638 5.196618 6.903841 5.945103 43 H 2.129151 6.963906 3.774043 6.532880 4.527394 44 H 2.968443 5.152021 2.547918 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254259 46 H 4.352828 7.437200 6.381840 2.560851 3.053911 47 H 4.501097 8.582599 6.690335 3.847681 2.510263 48 H 3.199827 7.603752 5.766094 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180135 8.846337 10.142956 7.364178 5.437890 42 H 10.992449 12.210107 13.901703 11.580876 9.477870 43 H 9.605450 11.090985 13.059177 11.496338 9.191065 44 H 5.524091 6.711350 8.681662 7.993090 5.787314 45 H 4.824056 5.490440 7.199773 6.328484 4.282873 46 H 5.802480 6.807020 8.362269 6.283851 3.965555 47 H 5.430539 6.941648 8.820985 7.491676 5.123283 48 H 6.718707 8.074663 9.859144 7.989118 5.622504 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650570 4.327995 47 H 4.723719 6.817597 6.074912 4.769186 4.904308 48 H 3.318258 5.105216 4.706134 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190293714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791866644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000000 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1993 1018. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 -0.000000170 0.000003849 0.000001199 2 9 0.000002195 0.000003275 0.000001513 3 9 -0.000001398 -0.000001113 -0.000000644 4 8 -0.000000672 -0.000000834 -0.000000419 5 7 0.000003307 -0.000000819 0.000000358 6 7 0.000003320 -0.000002614 -0.000000134 7 7 0.000005268 -0.000002078 0.000000441 8 7 -0.000001167 0.000000734 0.000000235 9 7 -0.000003099 -0.000005874 -0.000002487 10 6 0.000004386 -0.000003201 -0.000000162 11 6 0.000004572 -0.000000429 0.000000789 12 6 0.000002151 0.000000339 0.000000575 13 6 0.000000347 0.000000725 0.000000307 14 6 -0.000000705 0.000002307 0.000000538 15 6 -0.000002643 0.000002551 0.000000268 16 6 -0.000000545 0.000002135 0.000000573 17 6 -0.000000253 0.000002465 0.000000738 18 6 -0.000000906 0.000000949 0.000000015 19 6 -0.000002608 -0.000004821 -0.000001950 20 6 -0.000001449 -0.000000483 -0.000000505 21 6 -0.000000988 -0.000000516 -0.000000482 22 6 -0.000001541 -0.000001848 -0.000000853 23 6 -0.000002350 -0.000003265 -0.000001528 24 6 -0.000002700 -0.000003276 -0.000001755 25 6 -0.000002404 -0.000001855 -0.000001054 26 6 0.000000260 0.000000908 0.000000399 27 6 -0.000000533 -0.000000249 -0.000000243 28 6 -0.000000603 0.000000054 -0.000000120 29 6 0.000000419 0.000001270 0.000000523 30 6 0.000001398 0.000002367 0.000001009 31 6 0.000001328 0.000002174 0.000000895 32 1 0.000004635 -0.000004631 -0.000000534 33 1 0.000004876 0.000000746 0.000001250 34 1 -0.000000911 -0.000000830 -0.000000436 35 1 0.000000001 0.000003485 0.000001104 36 1 -0.000000235 0.000003033 0.000000895 37 1 -0.000000297 0.000000530 0.000000123 38 1 -0.000001089 -0.000001902 -0.000000804 39 1 -0.000003358 -0.000004399 -0.000002085 40 1 -0.000002602 -0.000001927 -0.000001110 41 1 -0.000001309 -0.000001276 -0.000000664 42 1 0.000000419 0.000001407 0.000000564 43 1 0.000002109 0.000003427 0.000001528 44 1 0.000002863 0.000001670 0.000001104 45 1 0.000002117 -0.000000020 0.000000422 46 1 -0.000003377 0.000001408 -0.000000233 47 1 -0.000003349 0.000003690 0.000000502 48 1 -0.000002710 0.000002761 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005874 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000040 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= 3.96D-11 DEPred=-1.89D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.77674948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 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-0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000046 0.000004 NO Predicted change in Energy=-1.885487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901579 8.100650 6.703099 2 9 0 -1.707126 11.025996 3.033217 3 9 0 2.316885 9.183277 -0.078984 4 8 0 1.179262 8.317515 4.484299 5 7 0 1.080595 11.284199 4.983506 6 7 0 2.361993 11.070260 5.345090 7 7 0 2.167774 13.017899 4.215789 8 7 0 -0.478476 7.325602 6.511442 9 7 0 3.572294 4.011982 12.032617 10 6 0 2.969836 12.136976 4.863555 11 6 0 0.986161 12.441970 4.309079 12 6 0 0.046460 10.312752 5.238652 13 6 0 0.063909 9.133622 4.236206 14 6 0 -1.255969 8.316076 4.393501 15 6 0 -1.256787 7.085943 3.485347 16 6 0 -1.425140 7.892685 5.822007 17 6 0 -2.169925 7.374424 8.070343 18 6 0 -0.876126 7.028274 7.795043 19 6 0 2.818162 4.523578 11.316153 20 6 0 0.069863 6.386681 8.713200 21 6 0 -0.204480 6.282016 10.080693 22 6 0 0.690274 5.670390 10.936741 23 6 0 1.888763 5.153219 10.434679 24 6 0 2.176293 5.255983 9.071155 25 6 0 1.271789 5.867322 8.223132 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219458 9.178802 1.991240 28 6 0 1.313078 9.636225 0.689984 29 6 0 0.414732 10.538083 0.151307 30 6 0 -0.614914 11.000288 0.959078 31 6 0 -0.705581 10.541020 2.257571 32 1 0 4.028956 12.287396 4.991091 33 1 0 0.050769 12.814653 3.926102 34 1 0 1.005182 7.864173 5.326163 35 1 0 -2.084650 8.969956 4.122712 36 1 0 -2.727102 7.230687 8.979658 37 1 0 -1.118526 6.693044 10.485060 38 1 0 0.472147 5.595890 11.992042 39 1 0 3.102252 4.855789 8.684567 40 1 0 1.487745 5.941871 7.167893 41 1 0 1.940012 8.476296 2.378047 42 1 0 0.523882 10.870688 -0.869986 43 1 0 -1.342555 11.711165 0.596755 44 1 0 -0.908148 10.830479 5.204916 45 1 0 0.196316 9.918709 6.241035 46 1 0 -0.403660 6.452331 3.719958 47 1 0 -2.170112 6.510817 3.625966 48 1 0 -1.192613 7.383759 2.440335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842768 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650094 4.215774 4.781975 0.000000 5 N 5.380492 3.411991 5.618816 3.010010 0.000000 6 N 6.194188 4.680218 5.743110 3.117277 1.348515 7 N 7.487616 4.514532 5.759482 4.810704 2.185649 8 N 2.551247 5.224992 7.395857 2.800231 4.520595 9 N 9.329094 12.572106 13.229105 9.013396 10.429941 10 C 7.358625 5.143771 5.794771 4.235360 2.076258 11 C 6.300232 3.299485 5.625389 4.132690 1.343207 12 C 3.965973 2.906497 5.891332 2.415214 1.441612 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753518 3.991396 5.465747 2.906718 5.033209 16 C 1.731891 4.204105 7.105636 2.958522 4.299321 17 C 1.712331 6.238654 9.477075 4.996618 5.948175 18 C 2.538659 6.272745 8.765823 4.104605 5.463185 19 C 8.172585 11.461531 12.321250 7.984621 9.424837 20 C 3.975885 7.546068 9.495923 4.779381 6.238420 21 C 4.689340 8.627294 10.862487 6.113724 7.256347 22 C 6.060635 9.843563 11.676148 6.991450 8.191960 23 C 6.749772 10.109479 11.267731 6.776664 8.243624 24 C 6.283677 9.210357 9.958335 5.604131 7.365380 25 C 4.971444 7.900700 9.000717 4.471115 6.314609 26 C 5.202110 2.364523 3.614915 2.348165 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604802 29 C 7.737246 3.611890 2.346640 4.928514 4.934593 30 C 6.828654 2.344278 3.602019 4.779490 4.376229 31 C 5.526349 1.356436 4.054412 3.668096 3.342673 32 H 8.275998 6.190884 6.186469 4.912998 3.114369 33 H 6.216904 2.662092 5.861986 4.670046 2.126249 34 H 4.149055 4.755138 5.716311 0.971883 3.437976 35 H 2.842792 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127754 10.550517 6.053852 6.848266 37 H 4.411786 8.640074 11.384302 6.627810 7.495461 38 H 6.754906 10.700272 12.727218 8.017072 9.046913 39 H 7.106428 9.650872 9.805293 5.772666 7.688264 40 H 4.913505 7.290479 7.981943 3.597293 5.785999 41 H 6.502937 4.497981 2.584348 2.245050 3.925728 42 H 8.761194 4.498501 2.586097 5.967964 5.894429 43 H 7.263182 2.557091 4.498704 5.743642 5.029666 44 H 3.697335 2.322255 6.405756 3.345379 2.051825 45 H 3.621574 3.890921 6.706736 2.572183 2.056184 46 H 4.225599 4.805107 5.412152 2.562962 5.210232 47 H 3.539966 4.577396 6.403267 3.901179 5.932553 48 H 4.648188 3.725872 4.679936 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683929 0.000000 9 N 9.798323 12.007582 7.607377 0.000000 10 C 1.318799 1.356072 6.144567 10.852369 0.000000 11 C 2.201777 1.317803 5.759583 11.722023 2.082169 12 C 2.438614 3.586648 3.289167 9.914089 3.466210 13 C 3.203339 4.417497 2.956318 9.966142 4.225886 14 C 4.645503 5.818998 2.463982 10.009667 5.716437 15 C 5.694646 6.888343 3.133760 10.287132 6.728798 16 C 4.966569 6.461949 1.301183 8.865995 6.184532 17 C 6.451705 8.094568 2.300774 7.744592 7.706006 18 C 5.729340 7.612621 1.376286 6.844230 7.034477 19 C 8.872470 11.090161 6.465633 1.159209 9.981124 20 C 6.207571 8.282572 2.455603 5.378173 7.503032 21 C 7.206941 9.241040 3.728767 4.819448 8.460222 22 C 7.951088 10.066782 4.867132 3.501042 9.159515 23 C 7.819158 10.030236 5.070982 2.586523 8.998833 24 C 6.908246 9.155435 4.228859 3.502372 8.104423 25 C 6.045017 8.245747 2.849542 4.821492 7.312911 26 C 3.636308 4.166634 4.412747 11.318213 4.269668 27 C 4.016380 4.537244 5.171997 11.535212 4.479376 28 C 4.982639 4.959589 6.514447 12.860462 5.139776 29 C 5.572290 5.073722 7.181168 13.918538 5.593772 30 C 5.301318 4.735005 6.659630 13.747450 5.421017 31 C 4.384390 4.269159 5.337219 12.509199 4.779845 32 H 2.094159 2.144465 6.873705 10.875389 1.077325 33 H 3.224622 2.146377 6.090465 12.474122 3.139906 34 H 3.481420 5.398652 1.973876 8.148985 4.725538 35 H 5.067358 5.871765 3.315075 10.915545 6.010548 36 H 7.338344 8.952435 3.340273 7.704739 8.571410 37 H 7.595613 9.492488 4.074241 5.620215 8.829067 38 H 8.816021 10.882623 5.825167 3.481569 9.991976 39 H 7.093640 9.352180 4.862516 3.484593 8.223949 40 H 5.512467 7.697242 2.492321 5.633413 6.773912 41 H 3.963592 4.904623 4.925254 10.761280 4.543001 42 H 6.484262 5.760035 8.249717 14.926883 6.360791 43 H 6.056494 5.208394 7.413725 14.635986 6.081415 44 H 3.281915 3.901856 3.765075 10.638785 4.106363 45 H 2.611311 4.194431 2.693078 8.934711 3.809274 46 H 5.622736 7.068579 2.925847 9.532251 6.708463 47 H 6.654614 7.842657 3.442597 10.482899 7.720385 48 H 5.887538 6.796173 4.133676 11.228761 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435263 1.547756 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864842 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891822 2.504387 1.499503 2.477731 17 C 7.056063 4.643771 4.773406 3.903997 4.683933 18 C 6.702848 4.263108 4.240457 3.656939 4.326859 19 C 10.731088 8.839280 8.886173 8.882832 9.191977 20 C 7.543369 5.242811 5.252542 4.913267 5.438696 21 C 8.524916 6.305170 6.508588 6.130839 6.726978 22 C 9.479860 7.377956 7.568585 7.321305 7.830588 23 C 9.563659 7.550732 7.589122 7.509250 7.869125 24 C 8.702425 6.692920 6.547899 6.559347 6.807058 25 C 7.656853 5.492758 5.293701 5.201156 5.506845 26 C 3.283863 2.527461 1.516873 2.516005 3.004835 27 C 4.009373 3.634205 2.525313 3.555684 3.569902 28 C 4.590962 4.769946 3.793247 4.696683 4.574079 29 C 4.608512 5.105632 4.333819 5.071959 5.082034 30 C 3.983013 4.384618 3.832076 4.405814 4.702779 31 C 3.268683 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122279 6.637690 7.567130 33 H 1.077275 2.825299 3.694094 4.707783 5.892545 34 H 4.689461 2.631034 1.919766 2.487344 3.018402 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922128 5.584523 5.823336 4.937119 5.689484 37 H 8.696126 6.479528 6.811957 6.305570 7.012094 38 H 10.303444 8.248531 8.534354 8.253704 8.807572 39 H 9.009599 7.140772 6.878902 7.027156 7.141897 40 H 7.118687 4.990378 4.561729 4.567502 4.733129 41 H 4.512792 3.891165 2.721138 3.781801 3.657693 42 H 5.431882 6.152616 5.413148 6.115407 6.038543 43 H 4.442785 5.043028 4.676267 5.094056 5.453806 44 H 2.643452 1.086488 2.182342 2.664882 4.135216 45 H 3.274624 1.087427 2.157135 2.844458 4.210686 46 H 6.176929 4.172755 2.770280 2.157229 1.088271 47 H 6.753317 4.687073 3.498907 2.164192 1.088442 48 H 5.815905 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466134 4.218965 0.000000 21 C 4.713881 3.016262 2.496438 3.708751 1.398663 22 C 5.964401 4.393257 3.764004 2.446843 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447127 2.417365 25 C 4.140159 3.760332 2.478832 3.709946 1.398043 26 C 3.835227 6.192208 5.724859 10.265298 6.738289 27 C 4.829365 7.190215 6.534552 10.544238 7.369006 28 C 6.072514 8.468575 7.878825 11.887805 8.745119 29 C 6.522277 8.910686 8.509511 12.907538 9.521506 30 C 5.827670 8.132345 7.910470 12.688687 9.048795 31 C 4.498516 6.779377 6.559883 11.431722 7.715892 32 H 7.053444 8.487946 7.718830 10.087086 8.021655 33 H 5.477091 7.190432 7.022109 11.446101 8.014705 34 H 2.480552 4.225125 3.214563 7.094114 3.811800 35 H 2.117326 4.258731 4.326277 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720400 2.721641 4.571085 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396762 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850331 7.106894 6.274651 9.812485 6.928066 42 H 7.579575 9.970454 9.581591 13.930237 10.590085 43 H 6.472315 8.680229 8.600138 13.560179 9.809268 44 H 3.046098 4.663375 4.600711 9.539895 5.745598 45 H 2.628588 3.926684 3.452490 7.857375 4.313098 46 H 2.745296 4.784955 4.142614 8.473630 5.016074 47 H 2.699470 4.527505 4.395835 9.379284 5.559932 48 H 3.427649 5.714212 5.375819 10.151211 6.475866 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382391 0.000000 26 C 8.015843 9.055607 9.005371 7.893678 6.682482 27 C 8.709662 9.623459 9.377897 8.150413 7.057273 28 C 10.086581 11.005079 10.741873 9.496088 8.423458 29 C 10.820824 11.836213 11.701165 10.515102 9.365090 30 C 10.277860 11.387057 11.412433 10.324421 9.092494 31 C 8.921404 10.049847 10.130356 9.091850 7.832072 32 H 8.938155 9.501701 9.225484 8.337869 7.698403 33 H 8.978835 10.029881 10.219460 9.387380 8.259586 34 H 5.154809 6.032448 5.850378 4.711594 3.528586 35 H 6.801294 8.063395 8.378331 7.512411 6.140477 36 H 2.911335 4.235936 5.266799 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291228 9.093195 8.715204 7.431281 6.435703 42 H 11.895537 12.902309 12.741578 11.536103 10.405663 43 H 10.987081 12.146549 12.256950 11.219051 9.957254 44 H 6.704988 7.876248 8.210019 7.452287 6.204408 45 H 5.303692 6.351524 6.569697 5.802663 4.636710 46 H 6.366131 7.340986 7.213208 6.059927 4.840241 47 H 6.751263 7.895287 8.042146 7.079260 5.778815 48 H 7.782372 8.869600 8.853232 7.735937 6.466343 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373257 2.711267 2.385678 1.380301 32 H 5.153485 5.153227 5.736221 6.288579 6.283256 33 H 3.376262 4.281231 4.708321 4.423157 3.540944 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036205 36 H 7.235183 8.258842 9.530392 9.937292 9.110485 37 H 8.322794 9.153695 10.512779 11.132010 10.466628 38 H 10.034794 10.649496 12.031957 12.830883 12.333511 39 H 8.112788 8.187428 9.485097 10.598479 10.547766 40 H 5.856704 6.111255 7.459361 8.456300 8.279984 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996695 4.612988 5.524561 5.913844 5.448512 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739147 0.000000 33 H 2.919840 4.151888 0.000000 34 H 4.416840 5.368462 5.232430 0.000000 35 H 2.801575 7.009684 4.402314 3.495442 0.000000 36 H 7.760883 9.333986 8.027184 5.261110 5.198820 37 H 9.092250 9.379608 9.047722 5.700517 6.826214 38 H 10.981861 10.316999 10.832704 7.061386 8.935765 39 H 9.387636 8.350408 9.762072 4.972620 8.039953 40 H 7.076307 7.173696 7.733643 2.705565 5.586093 41 H 3.358090 5.071111 4.978660 3.152775 4.414234 42 H 3.376666 6.974585 5.196662 6.903843 5.945103 43 H 2.129151 6.963861 3.774068 6.532879 4.527395 44 H 2.968444 5.152022 2.547908 3.531926 2.452931 45 H 4.131425 4.675700 3.710336 2.390056 3.254263 46 H 4.352828 7.437194 6.381861 2.560865 3.053911 47 H 4.501099 8.582592 6.690347 3.847692 2.510264 48 H 3.199828 7.603735 5.766117 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267776 0.000000 38 H 4.688518 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846372 10.142991 7.364174 5.437875 42 H 10.992452 12.210130 13.901724 11.580867 9.477857 43 H 9.605453 11.091001 13.059184 11.496312 9.191040 44 H 5.524108 6.711375 8.681659 7.993009 5.787233 45 H 4.824095 5.490489 7.199787 6.328386 4.282767 46 H 5.802471 6.807024 8.362290 6.283925 3.965633 47 H 5.430513 6.941628 8.820989 7.491754 5.123365 48 H 6.718693 8.074662 9.859158 7.989175 5.622559 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241535 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650568 4.327999 47 H 4.723720 6.817600 6.074915 4.769184 4.904313 48 H 3.318261 5.105218 4.706135 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190291714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791864697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000017 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000313 0.000003964 0.000001322 2 9 0.000002259 0.000003227 0.000001467 3 9 -0.000001533 -0.000001056 -0.000000579 4 8 -0.000000552 -0.000000812 -0.000000339 5 7 0.000003047 -0.000000900 0.000000867 6 7 0.000003136 -0.000002650 -0.000000521 7 7 0.000005122 -0.000002013 0.000000623 8 7 -0.000000930 0.000000908 -0.000000481 9 7 -0.000003133 -0.000005878 -0.000002584 10 6 0.000004483 -0.000002972 -0.000000049 11 6 0.000004740 -0.000001015 0.000000252 12 6 0.000002384 0.000000784 0.000000661 13 6 0.000000097 0.000000573 0.000000327 14 6 -0.000000611 0.000002456 0.000000703 15 6 -0.000002761 0.000002538 0.000000222 16 6 -0.000001113 0.000002144 0.000000479 17 6 -0.000000766 0.000002539 0.000000738 18 6 -0.000001109 0.000001022 0.000000358 19 6 -0.000002924 -0.000004584 -0.000002130 20 6 -0.000001420 -0.000000546 -0.000000345 21 6 -0.000000996 -0.000000524 -0.000000022 22 6 -0.000001448 -0.000001871 -0.000000941 23 6 -0.000002110 -0.000003397 -0.000001479 24 6 -0.000002791 -0.000003308 -0.000001546 25 6 -0.000001919 -0.000002138 -0.000001172 26 6 0.000000501 0.000000840 0.000000228 27 6 -0.000000706 -0.000000251 0.000000037 28 6 -0.000000236 -0.000000149 -0.000000342 29 6 0.000000425 0.000001309 0.000000477 30 6 0.000001146 0.000002488 0.000001220 31 6 0.000001244 0.000002133 0.000000908 32 1 0.000004679 -0.000004652 -0.000000492 33 1 0.000004953 0.000000891 0.000001259 34 1 -0.000000898 -0.000000813 -0.000000506 35 1 0.000000084 0.000003356 0.000001101 36 1 -0.000000211 0.000002926 0.000000942 37 1 -0.000000275 0.000000575 0.000000098 38 1 -0.000001110 -0.000001859 -0.000000815 39 1 -0.000003401 -0.000004404 -0.000002115 40 1 -0.000002627 -0.000001926 -0.000001225 41 1 -0.000001367 -0.000001202 -0.000000644 42 1 0.000000467 0.000001421 0.000000450 43 1 0.000002100 0.000003429 0.000001509 44 1 0.000002906 0.000001613 0.000001158 45 1 0.000002102 -0.000000081 0.000000393 46 1 -0.000003330 0.000001405 -0.000000248 47 1 -0.000003257 0.000003761 0.000000505 48 1 -0.000002654 0.000002695 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000089 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= -1.41D-11 DEPred=-1.89D-11 R= 7.48D-01 Trust test= 7.48D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.13240037D-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: 0.35359 0.64641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.651435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100682 6.703113 2 9 0 -1.707137 11.025984 3.033201 3 9 0 2.316902 9.183277 -0.078970 4 8 0 1.179267 8.317534 4.484313 5 7 0 1.080578 11.284215 4.983508 6 7 0 2.361970 11.070290 5.345119 7 7 0 2.167759 13.017911 4.215784 8 7 0 -0.478476 7.325599 6.511441 9 7 0 3.572287 4.011938 12.032593 10 6 0 2.969815 12.137003 4.863580 11 6 0 0.986149 12.441974 4.309059 12 6 0 0.046445 10.312765 5.238649 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256768 7.085938 3.485356 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169914 7.374452 8.070355 18 6 0 -0.876121 7.028284 7.795047 19 6 0 2.818157 4.523544 11.316135 20 6 0 0.069866 6.386680 8.713199 21 6 0 -0.204459 6.282043 10.080698 22 6 0 0.690293 5.670406 10.936741 23 6 0 1.888761 5.153196 10.434667 24 6 0 2.176272 5.255933 9.071137 25 6 0 1.271770 5.867283 8.223119 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219466 9.178806 1.991249 28 6 0 1.313089 9.636222 0.689990 29 6 0 0.414738 10.538070 0.151304 30 6 0 -0.614915 11.000271 0.959067 31 6 0 -0.705585 10.541011 2.257562 32 1 0 4.028932 12.287433 4.991135 33 1 0 0.050762 12.814645 3.926059 34 1 0 1.005182 7.864188 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727086 7.230724 8.979674 37 1 0 -1.118487 6.693102 10.485073 38 1 0 0.472181 5.595927 11.992046 39 1 0 3.102214 4.855709 8.684540 40 1 0 1.487711 5.941811 7.167876 41 1 0 1.940024 8.476309 2.378064 42 1 0 0.523890 10.870669 -0.869991 43 1 0 -1.342560 11.711141 0.596736 44 1 0 -0.908166 10.830487 5.204904 45 1 0 0.196295 9.918727 6.241035 46 1 0 -0.403638 6.452333 3.719975 47 1 0 -2.170089 6.510805 3.625973 48 1 0 -1.192590 7.383747 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781975 0.000000 5 N 5.380464 3.411999 5.618820 3.010005 0.000000 6 N 6.194154 4.680231 5.743135 3.117281 1.348515 7 N 7.487590 4.514543 5.759477 4.810692 2.185650 8 N 2.551247 5.224998 7.395852 2.800231 4.520605 9 N 9.329093 12.572121 13.229086 9.013392 10.429968 10 C 7.358593 5.143785 5.794791 4.235357 2.076258 11 C 6.300210 3.299490 5.625372 4.132676 1.343207 12 C 3.965947 2.906498 5.891333 2.415213 1.441611 13 C 3.993323 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753535 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238651 9.477071 4.996610 5.948156 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172585 11.461545 12.321233 7.984617 9.424862 20 C 3.975885 7.546075 9.495913 4.779377 6.238428 21 C 4.689342 8.627296 10.862471 6.113710 7.256335 22 C 6.060636 9.843568 11.676130 6.991438 8.191957 23 C 6.749771 10.109491 11.267716 6.776660 8.243645 24 C 6.283676 9.210376 9.958327 5.604139 7.365422 25 C 4.971442 7.900717 9.000711 4.471125 6.314649 26 C 5.202104 2.364523 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526342 1.356437 4.054412 3.668097 3.342680 32 H 8.275963 6.190900 6.186502 4.912998 3.114369 33 H 6.216890 2.662088 5.861952 4.670029 2.126249 34 H 4.149046 4.755140 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088781 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053843 6.848243 37 H 4.411789 8.640068 11.384282 6.627788 7.495427 38 H 6.754909 10.700273 12.727196 8.017055 9.046898 39 H 7.106426 9.650895 9.805288 5.772683 7.688325 40 H 4.913501 7.290501 7.981944 3.597319 5.786061 41 H 6.502933 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263177 2.557091 4.498704 5.743642 5.029675 44 H 3.697311 2.322255 6.405755 3.345379 2.051825 45 H 3.621539 3.890921 6.706738 2.572183 2.056183 46 H 4.225614 4.805107 5.412151 2.562962 5.210230 47 H 3.539994 4.577395 6.403265 3.901180 5.932553 48 H 4.648205 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798342 12.007612 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852392 0.000000 11 C 2.201777 1.317803 5.759593 11.722056 2.082169 12 C 2.438614 3.586648 3.289180 9.914114 3.466210 13 C 3.203346 4.417493 2.956322 9.966146 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694652 6.888340 3.133747 10.287105 6.728802 16 C 4.966563 6.461946 1.301183 8.865994 6.184527 17 C 6.451675 8.094551 2.300774 7.744592 7.705979 18 C 5.729328 7.612619 1.376286 6.844230 7.034468 19 C 8.872487 11.090188 6.465631 1.159209 9.981144 20 C 6.207569 8.282579 2.455603 5.378172 7.503032 21 C 7.206912 9.241025 3.728765 4.819448 8.460195 22 C 7.951068 10.066776 4.867131 3.501042 9.159496 23 C 7.819171 10.030258 5.070981 2.586523 8.998847 24 C 6.908288 9.155480 4.228859 3.502372 8.104466 25 C 6.045056 8.245787 2.849542 4.821491 7.312951 26 C 3.636324 4.166632 4.412748 11.318213 4.269681 27 C 4.016400 4.537239 5.171994 11.535202 4.479390 28 C 4.982663 4.959587 6.514444 12.860451 5.139796 29 C 5.572314 5.073726 7.181166 13.918533 5.593796 30 C 5.301339 4.735013 6.659631 13.747452 5.421040 31 C 4.384408 4.269165 5.337222 12.509205 4.779862 32 H 2.094159 2.144465 6.873708 10.875407 1.077325 33 H 3.224622 2.146377 6.090478 12.474161 3.139906 34 H 3.481426 5.398649 1.973875 8.148983 4.725540 35 H 5.067363 5.871768 3.315076 10.915545 6.010554 36 H 7.338308 8.952413 3.340273 7.704739 8.571376 37 H 7.595558 9.492450 4.074238 5.620215 8.829012 38 H 8.815985 10.882604 5.825165 3.481570 9.991941 39 H 7.093709 9.352247 4.862516 3.484592 8.224020 40 H 5.512538 7.697304 2.492322 5.633413 6.773981 41 H 3.963609 4.904613 4.925249 10.761265 4.543011 42 H 6.484287 5.760040 8.249715 14.926875 6.360817 43 H 6.056515 5.208406 7.413727 14.635992 6.081438 44 H 3.281914 3.901858 3.765091 10.638816 4.106363 45 H 2.611305 4.194431 2.693093 8.934743 3.809271 46 H 5.622740 7.068572 2.925829 9.532215 6.708464 47 H 6.654617 7.842655 3.442582 10.482866 7.720388 48 H 5.887548 6.796171 4.133665 11.228732 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056052 4.643758 4.773399 3.903998 4.683940 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731119 8.839304 8.886177 8.882827 9.191952 20 C 7.543382 5.242823 5.252543 4.913265 5.438682 21 C 8.524912 6.305165 6.508580 6.130836 6.726971 22 C 9.479865 7.377959 7.568580 7.321301 7.830576 23 C 9.563685 7.550754 7.589125 7.509246 7.869102 24 C 8.702469 6.692957 6.547911 6.559343 6.807028 25 C 7.656893 5.492795 5.293714 5.201153 5.506816 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009357 3.634206 2.525313 3.555683 3.569901 28 C 4.590947 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567137 33 H 1.077275 2.825299 3.694081 4.707778 5.892533 34 H 4.689458 2.631039 1.919767 2.487341 3.018394 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922114 5.584507 5.823329 4.937120 5.689493 37 H 8.696102 6.479506 6.811941 6.305567 7.012095 38 H 10.303437 8.248526 8.534344 8.253700 8.807564 39 H 9.009661 7.140823 6.878922 7.027152 7.141860 40 H 7.118744 4.990431 4.561754 4.567498 4.733091 41 H 4.512773 3.891165 2.721138 3.781800 3.657692 42 H 5.431872 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844456 4.210684 46 H 6.176919 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709946 1.398044 26 C 3.835226 6.192203 5.724857 10.265298 6.738288 27 C 4.829364 7.190210 6.534547 10.544230 7.369000 28 C 6.072513 8.468571 7.878821 11.887795 8.745113 29 C 6.522276 8.910683 8.509508 12.907533 9.521503 30 C 5.827669 8.132343 7.910470 12.688689 9.048796 31 C 4.498515 6.779374 6.559883 11.431728 7.715895 32 H 7.053438 8.487913 7.718816 10.087099 8.021649 33 H 5.477093 7.190431 7.022119 11.446137 8.014725 34 H 2.480549 4.225117 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720405 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970451 9.581589 13.930231 10.590082 43 H 6.472315 8.680228 8.600139 13.560185 9.809271 44 H 3.046100 4.663367 4.600719 9.539925 5.745616 45 H 2.628582 3.926664 3.452491 7.857404 4.313112 46 H 2.745295 4.784960 4.142604 8.473596 5.016054 47 H 2.699471 4.527518 4.395829 9.379253 5.559916 48 H 3.427649 5.714218 5.375813 10.151185 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055600 9.005371 7.893685 6.682490 27 C 8.709649 9.623446 9.377889 8.150413 7.057275 28 C 10.086569 11.005066 10.741864 9.496085 8.423458 29 C 10.820815 11.836204 11.701161 10.515103 9.365092 30 C 10.277855 11.387054 11.412435 10.324428 9.092502 31 C 8.921400 10.049846 10.130361 9.091861 7.832083 32 H 8.938118 9.501672 9.225492 8.337911 7.698440 33 H 8.978843 10.029896 10.219492 9.387425 8.259626 34 H 5.154796 6.032437 5.850375 4.711602 3.528596 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093176 8.715191 7.431275 6.435701 42 H 11.895528 12.902300 12.741572 11.536102 10.405664 43 H 10.987079 12.146549 12.256955 11.219062 9.957264 44 H 6.704992 7.876259 8.210046 7.452326 6.204445 45 H 5.303686 6.351529 6.569724 5.802709 4.636756 46 H 6.366118 7.340967 7.213178 6.059887 4.840204 47 H 6.751260 7.895276 8.042119 7.079220 5.778777 48 H 7.782364 8.869587 8.853209 7.735907 6.466316 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153503 5.153249 5.736251 6.288612 6.283285 33 H 3.376239 4.281201 4.708289 4.423126 3.540920 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937289 9.110482 37 H 8.322779 9.153677 10.512762 11.131997 10.466617 38 H 10.034784 10.649479 12.031940 12.830871 12.333505 39 H 8.112801 8.187433 9.485099 10.598484 10.547778 40 H 5.856721 6.111265 7.459368 8.456308 8.279998 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739169 0.000000 33 H 2.919821 4.151888 0.000000 34 H 4.416840 5.368464 5.232424 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760879 9.333945 8.027182 5.261100 5.198824 37 H 9.092240 9.379543 9.047713 5.700496 6.826215 38 H 10.981856 10.316951 10.832711 7.061371 8.935766 39 H 9.387653 8.350483 9.762129 4.972636 8.039953 40 H 7.076324 7.173766 7.733696 2.705593 5.586093 41 H 3.358089 5.071129 4.978630 3.152772 4.414233 42 H 3.376666 6.974621 5.196632 6.903841 5.945103 43 H 2.129151 6.963891 3.774050 6.532879 4.527394 44 H 2.968443 5.152021 2.547915 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390063 3.254261 46 H 4.352828 7.437198 6.381846 2.560855 3.053911 47 H 4.501098 8.582597 6.690339 3.847685 2.510264 48 H 3.199827 7.603747 5.766102 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846350 10.142969 7.364174 5.437882 42 H 10.992450 12.210117 13.901711 11.580871 9.477864 43 H 9.605451 11.090993 13.059181 11.496327 9.191054 44 H 5.524098 6.711362 8.681663 7.993059 5.787283 45 H 4.824071 5.490462 7.199781 6.328447 4.282832 46 H 5.802477 6.807020 8.362275 6.283877 3.965583 47 H 5.430529 6.941639 8.820985 7.491704 5.123313 48 H 6.718702 8.074662 9.859149 7.989138 5.622523 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438151 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074913 4.769185 4.904310 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190264351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791837295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000014 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2922 936. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2275 2079. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000004 0.000003837 0.000001228 2 9 0.000002214 0.000003258 0.000001493 3 9 -0.000001441 -0.000001090 -0.000000625 4 8 -0.000000649 -0.000000817 -0.000000391 5 7 0.000003431 -0.000000842 0.000000483 6 7 0.000003199 -0.000002575 -0.000000234 7 7 0.000005248 -0.000001992 0.000000448 8 7 -0.000001054 0.000000791 -0.000000034 9 7 -0.000003098 -0.000005877 -0.000002494 10 6 0.000004380 -0.000003275 -0.000000104 11 6 0.000004555 -0.000000570 0.000000705 12 6 0.000002269 0.000000473 0.000000591 13 6 0.000000262 0.000000584 0.000000270 14 6 -0.000000704 0.000002347 0.000000619 15 6 -0.000002683 0.000002571 0.000000277 16 6 -0.000000718 0.000002159 0.000000564 17 6 -0.000000484 0.000002548 0.000000715 18 6 -0.000000965 0.000000950 0.000000113 19 6 -0.000002833 -0.000004667 -0.000002140 20 6 -0.000001412 -0.000000521 -0.000000419 21 6 -0.000001007 -0.000000513 -0.000000335 22 6 -0.000001394 -0.000001910 -0.000000912 23 6 -0.000002230 -0.000003333 -0.000001506 24 6 -0.000002723 -0.000003312 -0.000001539 25 6 -0.000002235 -0.000001946 -0.000001091 26 6 0.000000386 0.000000855 0.000000347 27 6 -0.000000564 -0.000000244 -0.000000197 28 6 -0.000000481 -0.000000039 -0.000000116 29 6 0.000000413 0.000001291 0.000000495 30 6 0.000001324 0.000002418 0.000001026 31 6 0.000001233 0.000002212 0.000000939 32 1 0.000004651 -0.000004623 -0.000000527 33 1 0.000004871 0.000000794 0.000001234 34 1 -0.000000914 -0.000000823 -0.000000451 35 1 0.000000036 0.000003449 0.000001100 36 1 -0.000000219 0.000003002 0.000000918 37 1 -0.000000296 0.000000549 0.000000110 38 1 -0.000001100 -0.000001886 -0.000000817 39 1 -0.000003404 -0.000004386 -0.000002093 40 1 -0.000002621 -0.000001920 -0.000001158 41 1 -0.000001334 -0.000001249 -0.000000667 42 1 0.000000432 0.000001413 0.000000526 43 1 0.000002113 0.000003423 0.000001524 44 1 0.000002814 0.000001677 0.000001114 45 1 0.000002107 -0.000000043 0.000000436 46 1 -0.000003353 0.000001394 -0.000000237 47 1 -0.000003322 0.000003709 0.000000499 48 1 -0.000002693 0.000002749 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005877 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000018 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= -5.91D-12 DEPred=-3.65D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.38081791D-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= 1.74383051D-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 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 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-0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.982215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100667 6.703106 2 9 0 -1.707131 11.025990 3.033209 3 9 0 2.316894 9.183276 -0.078976 4 8 0 1.179264 8.317524 4.484307 5 7 0 1.080586 11.284207 4.983507 6 7 0 2.361982 11.070275 5.345103 7 7 0 2.167766 13.017905 4.215787 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572292 4.011962 12.032604 10 6 0 2.969825 12.136990 4.863567 11 6 0 0.986155 12.441972 4.309069 12 6 0 0.046453 10.312758 5.238651 13 6 0 0.063908 9.133626 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256778 7.085940 3.485352 16 6 0 -1.425140 7.892688 5.822009 17 6 0 -2.169920 7.374439 8.070349 18 6 0 -0.876124 7.028279 7.795045 19 6 0 2.818161 4.523562 11.316143 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204470 6.282029 10.080695 22 6 0 0.690284 5.670398 10.936740 23 6 0 1.888763 5.153208 10.434672 24 6 0 2.176282 5.255958 9.071145 25 6 0 1.271779 5.867302 8.223125 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178804 1.991245 28 6 0 1.313084 9.636223 0.689987 29 6 0 0.414736 10.538076 0.151306 30 6 0 -0.614914 11.000280 0.959073 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028944 12.287414 4.991113 33 1 0 0.050765 12.814649 3.926081 34 1 0 1.005181 7.864180 5.326169 35 1 0 -2.084650 8.969951 4.122708 36 1 0 -2.727095 7.230706 8.979667 37 1 0 -1.118507 6.693072 10.485066 38 1 0 0.472164 5.595908 11.992044 39 1 0 3.102233 4.855750 8.684553 40 1 0 1.487728 5.941841 7.167884 41 1 0 1.940018 8.476302 2.378056 42 1 0 0.523888 10.870679 -0.869988 43 1 0 -1.342556 11.711153 0.596746 44 1 0 -0.908157 10.830483 5.204910 45 1 0 0.196305 9.918718 6.241035 46 1 0 -0.403649 6.452332 3.719967 47 1 0 -2.170100 6.510811 3.625970 48 1 0 -1.192601 7.383753 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380478 3.411995 5.618817 3.010008 0.000000 6 N 6.194171 4.680224 5.743121 3.117279 1.348515 7 N 7.487602 4.514537 5.759480 4.810698 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520600 9 N 9.329093 12.572112 13.229093 9.013392 10.429953 10 C 7.358608 5.143778 5.794780 4.235358 2.076258 11 C 6.300220 3.299487 5.625380 4.132683 1.343207 12 C 3.965959 2.906498 5.891332 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753527 3.991396 5.465746 2.906718 5.033208 16 C 1.731891 4.204105 7.105636 2.958522 4.299319 17 C 1.712331 6.238652 9.477073 4.996614 5.948166 18 C 2.538659 6.272746 8.765820 4.104603 5.463184 19 C 8.172585 11.461537 12.321240 7.984617 9.424848 20 C 3.975885 7.546072 9.495917 4.779378 6.238424 21 C 4.689341 8.627295 10.862479 6.113716 7.256341 22 C 6.060636 9.843565 11.676138 6.991443 8.191958 23 C 6.749772 10.109485 11.267722 6.776661 8.243634 24 C 6.283677 9.210366 9.958329 5.604134 7.365400 25 C 4.971443 7.900708 9.000713 4.471119 6.314628 26 C 5.202107 2.364524 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828652 2.344278 3.602020 4.779490 4.376232 31 C 5.526345 1.356437 4.054412 3.668097 3.342676 32 H 8.275980 6.190892 6.186485 4.912999 3.114369 33 H 6.216896 2.662090 5.861970 4.670038 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437977 35 H 2.842793 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127753 10.550515 6.053848 6.848255 37 H 4.411788 8.640072 11.384292 6.627799 7.495444 38 H 6.754908 10.700273 12.727206 8.017063 9.046906 39 H 7.106427 9.650883 9.805288 5.772673 7.688293 40 H 4.913503 7.290489 7.981942 3.597305 5.786030 41 H 6.502935 4.497981 2.584349 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263180 2.557091 4.498704 5.743642 5.029670 44 H 3.697322 2.322255 6.405755 3.345379 2.051825 45 H 3.621556 3.890922 6.706736 2.572182 2.056183 46 H 4.225607 4.805107 5.412151 2.562961 5.210231 47 H 3.539981 4.577396 6.403266 3.901179 5.932553 48 H 4.648197 3.725873 4.679935 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683933 0.000000 9 N 9.798331 12.007595 7.607376 0.000000 10 C 1.318799 1.356072 6.144570 10.852379 0.000000 11 C 2.201777 1.317803 5.759588 11.722038 2.082169 12 C 2.438614 3.586648 3.289173 9.914100 3.466210 13 C 3.203342 4.417495 2.956319 9.966142 4.225888 14 C 4.645505 5.818998 2.463981 10.009664 5.716438 15 C 5.694648 6.888341 3.133753 10.287117 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451690 8.094559 2.300774 7.744592 7.705993 18 C 5.729335 7.612620 1.376286 6.844230 7.034473 19 C 8.872478 11.090173 6.465632 1.159209 9.981133 20 C 6.207570 8.282576 2.455603 5.378172 7.503033 21 C 7.206927 9.241033 3.728766 4.819448 8.460209 22 C 7.951078 10.066779 4.867132 3.501042 9.159506 23 C 7.819164 10.030247 5.070982 2.586522 8.998840 24 C 6.908267 9.155457 4.228859 3.502372 8.104444 25 C 6.045037 8.245767 2.849542 4.821491 7.312931 26 C 3.636315 4.166633 4.412747 11.318211 4.269674 27 C 4.016389 4.537242 5.171995 11.535205 4.479383 28 C 4.982649 4.959588 6.514445 12.860454 5.139785 29 C 5.572300 5.073723 7.181167 13.918534 5.593783 30 C 5.301327 4.735009 6.659630 13.747450 5.421027 31 C 4.384398 4.269162 5.337220 12.509201 4.779853 32 H 2.094159 2.144465 6.873707 10.875396 1.077325 33 H 3.224622 2.146377 6.090471 12.474140 3.139906 34 H 3.481423 5.398651 1.973875 8.148983 4.725540 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338326 8.952423 3.340273 7.704739 8.571393 37 H 7.595586 9.492469 4.074240 5.620215 8.829040 38 H 8.816003 10.882613 5.825166 3.481569 9.991958 39 H 7.093674 9.352212 4.862516 3.484592 8.223984 40 H 5.512502 7.697273 2.492322 5.633413 6.773946 41 H 3.963599 4.904619 4.925251 10.761270 4.543006 42 H 6.484273 5.760037 8.249716 14.926877 6.360803 43 H 6.056503 5.208399 7.413726 14.635988 6.081425 44 H 3.281915 3.901857 3.765083 10.638799 4.106363 45 H 2.611308 4.194431 2.693085 8.934725 3.809273 46 H 5.622737 7.068576 2.925837 9.532232 6.708463 47 H 6.654615 7.842656 3.442589 10.482882 7.720387 48 H 5.887543 6.796172 4.133670 11.228746 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547756 0.000000 14 C 4.696516 2.529292 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056057 4.643764 4.773402 3.903998 4.683937 18 C 6.702849 4.263110 4.240456 3.656938 4.326855 19 C 10.731102 8.839291 8.886173 8.882829 9.191964 20 C 7.543376 5.242816 5.252542 4.913266 5.438688 21 C 8.524914 6.305167 6.508584 6.130837 6.726974 22 C 9.479862 7.377957 7.568582 7.321303 7.830581 23 C 9.563671 7.550742 7.589123 7.509248 7.869113 24 C 8.702446 6.692938 6.547904 6.559345 6.807042 25 C 7.656872 5.492776 5.293706 5.201154 5.506830 26 C 3.283857 2.527462 1.516873 2.516005 3.004835 27 C 4.009365 3.634205 2.525313 3.555684 3.569901 28 C 4.590954 4.769947 3.793247 4.696683 4.574079 29 C 4.608506 5.105632 4.333819 5.071958 5.082034 30 C 3.983010 4.384618 3.832076 4.405814 4.702779 31 C 3.268681 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825299 3.694088 4.707780 5.892539 34 H 4.689460 2.631037 1.919766 2.487342 3.018397 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922121 5.584515 5.823332 4.937120 5.689489 37 H 8.696114 6.479517 6.811949 6.305569 7.012095 38 H 10.303440 8.248528 8.534349 8.253702 8.807568 39 H 9.009629 7.140796 6.878911 7.027154 7.141878 40 H 7.118715 4.990404 4.561741 4.567499 4.733109 41 H 4.512782 3.891165 2.721138 3.781800 3.657692 42 H 5.431877 6.152616 5.413148 6.115407 6.038543 43 H 4.442784 5.043028 4.676267 5.094056 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135217 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176923 4.172755 2.770280 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887798 8.745116 29 C 6.522277 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688687 9.048795 31 C 4.498516 6.779375 6.559883 11.431724 7.715893 32 H 7.053441 8.487929 7.718824 10.087091 8.021652 33 H 5.477092 7.190431 7.022114 11.446118 8.014715 34 H 2.480550 4.225121 3.214559 7.094111 3.811797 35 H 2.117327 4.258732 4.326278 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619354 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274647 9.812476 6.928061 42 H 7.579575 9.970453 9.581590 13.930232 10.590083 43 H 6.472315 8.680229 8.600138 13.560181 9.809269 44 H 3.046099 4.663371 4.600715 9.539909 5.745607 45 H 2.628585 3.926674 3.452490 7.857388 4.313105 46 H 2.745295 4.784958 4.142609 8.473612 5.016063 47 H 2.699470 4.527512 4.395832 9.379268 5.559924 48 H 3.427649 5.714215 5.375816 10.151197 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005370 7.893680 6.682485 27 C 8.709655 9.623452 9.377891 8.150411 7.057273 28 C 10.086574 11.005071 10.741867 9.496085 8.423457 29 C 10.820819 11.836208 11.701162 10.515101 9.365090 30 C 10.277857 11.387055 11.412433 10.324423 9.092498 31 C 8.921402 10.049846 10.130358 9.091855 7.832077 32 H 8.938137 9.501687 9.225488 8.337889 7.698422 33 H 8.978839 10.029888 10.219476 9.387402 8.259606 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801295 8.063396 8.378331 7.512411 6.140478 36 H 2.911338 4.235938 5.266800 5.286880 4.292111 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291219 9.093184 8.715196 7.431276 6.435701 42 H 11.895532 12.902304 12.741574 11.536101 10.405663 43 H 10.987080 12.146549 12.256952 11.219056 9.957258 44 H 6.704990 7.876253 8.210032 7.452306 6.204426 45 H 5.303689 6.351526 6.569710 5.802685 4.636732 46 H 6.366124 7.340976 7.213192 6.059906 4.840222 47 H 6.751261 7.895281 8.042132 7.079239 5.778795 48 H 7.782368 8.869593 8.853220 7.735921 6.466328 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153494 5.153237 5.736235 6.288594 6.283270 33 H 3.376251 4.281217 4.708306 4.423142 3.540933 34 H 3.182158 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235181 8.258840 9.530390 9.937291 9.110484 37 H 8.322786 9.153686 10.512771 11.132004 10.466623 38 H 10.034789 10.649487 12.031948 12.830877 12.333508 39 H 8.112793 8.187429 9.485096 10.598480 10.547771 40 H 5.856711 6.111259 7.459363 8.456303 8.279990 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232061 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524561 5.913843 5.448511 48 H 2.664250 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739157 0.000000 33 H 2.919831 4.151888 0.000000 34 H 4.416840 5.368464 5.232428 0.000000 35 H 2.801575 7.009688 4.402314 3.495441 0.000000 36 H 7.760881 9.333966 8.027182 5.261104 5.198823 37 H 9.092245 9.379576 9.047718 5.700506 6.826215 38 H 10.981858 10.316975 10.832707 7.061378 8.935766 39 H 9.387644 8.350445 9.762099 4.972627 8.039953 40 H 7.076315 7.173731 7.733669 2.705578 5.586093 41 H 3.358089 5.071120 4.978646 3.152773 4.414233 42 H 3.376666 6.974601 5.196648 6.903842 5.945103 43 H 2.129151 6.963875 3.774059 6.532879 4.527395 44 H 2.968444 5.152022 2.547912 3.531929 2.452932 45 H 4.131425 4.675698 3.710339 2.390060 3.254262 46 H 4.352828 7.437196 6.381854 2.560859 3.053911 47 H 4.501099 8.582594 6.690343 3.847687 2.510264 48 H 3.199828 7.603741 5.766110 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467085 0.000000 41 H 8.180141 8.846361 10.142979 7.364172 5.437877 42 H 10.992451 12.210124 13.901717 11.580867 9.477859 43 H 9.605452 11.090997 13.059182 11.496318 9.191046 44 H 5.524103 6.711368 8.681661 7.993033 5.787257 45 H 4.824083 5.490476 7.199783 6.328415 4.282799 46 H 5.802474 6.807022 8.362282 6.283900 3.965607 47 H 5.430521 6.941634 8.820987 7.491728 5.123338 48 H 6.718698 8.074662 9.859153 7.989156 5.622540 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327997 47 H 4.723718 6.817599 6.074915 4.769185 4.904312 48 H 3.318259 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190888365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792461315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000006 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2604 39. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2983 2433. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000065 0.000003891 0.000001251 2 9 0.000002234 0.000003241 0.000001479 3 9 -0.000001460 -0.000001081 -0.000000613 4 8 -0.000000620 -0.000000836 -0.000000374 5 7 0.000003192 -0.000000882 0.000000569 6 7 0.000003200 -0.000002596 -0.000000244 7 7 0.000005213 -0.000002054 0.000000469 8 7 -0.000001043 0.000000778 -0.000000114 9 7 -0.000003067 -0.000005920 -0.000002487 10 6 0.000004431 -0.000003095 -0.000000109 11 6 0.000004657 -0.000000684 0.000000575 12 6 0.000002277 0.000000548 0.000000616 13 6 0.000000211 0.000000644 0.000000296 14 6 -0.000000656 0.000002370 0.000000616 15 6 -0.000002698 0.000002545 0.000000252 16 6 -0.000000824 0.000002164 0.000000552 17 6 -0.000000493 0.000002548 0.000000716 18 6 -0.000001014 0.000000972 0.000000178 19 6 -0.000002976 -0.000004554 -0.000002240 20 6 -0.000001420 -0.000000512 -0.000000438 21 6 -0.000000980 -0.000000516 -0.000000224 22 6 -0.000001337 -0.000001916 -0.000000933 23 6 -0.000002180 -0.000003373 -0.000001439 24 6 -0.000002776 -0.000003322 -0.000001499 25 6 -0.000002143 -0.000002016 -0.000001115 26 6 0.000000372 0.000000875 0.000000314 27 6 -0.000000615 -0.000000235 -0.000000113 28 6 -0.000000432 -0.000000035 -0.000000221 29 6 0.000000413 0.000001289 0.000000504 30 6 0.000001286 0.000002410 0.000001109 31 6 0.000001276 0.000002165 0.000000912 32 1 0.000004648 -0.000004634 -0.000000508 33 1 0.000004922 0.000000803 0.000001240 34 1 -0.000000903 -0.000000820 -0.000000470 35 1 0.000000043 0.000003423 0.000001105 36 1 -0.000000213 0.000002982 0.000000927 37 1 -0.000000293 0.000000579 0.000000107 38 1 -0.000001100 -0.000001858 -0.000000843 39 1 -0.000003419 -0.000004405 -0.000002111 40 1 -0.000002636 -0.000001935 -0.000001171 41 1 -0.000001327 -0.000001243 -0.000000652 42 1 0.000000440 0.000001409 0.000000515 43 1 0.000002103 0.000003422 0.000001514 44 1 0.000002879 0.000001650 0.000001129 45 1 0.000002108 -0.000000043 0.000000406 46 1 -0.000003357 0.000001404 -0.000000242 47 1 -0.000003308 0.000003721 0.000000500 48 1 -0.000002680 0.000002732 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000047 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= 1.50D-11 DEPred=-1.98D-12 R=-7.57D+00 Trust test=-7.57D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.06075664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13967 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00003 0.00003 1.22900 D6 -0.86699 0.00000 0.00000 0.00003 0.00003 -0.86696 D7 -2.94915 -0.00000 0.00000 0.00003 0.00003 -2.94913 D8 0.00639 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13801 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 0.00000 0.00000 0.00001 0.00001 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00003 -0.00003 -1.35974 D15 2.78518 -0.00000 0.00000 -0.00004 -0.00004 2.78515 D16 0.73745 -0.00000 0.00000 -0.00004 -0.00004 0.73742 D17 1.69609 -0.00000 0.00000 -0.00004 -0.00004 1.69605 D18 -0.44221 -0.00000 0.00000 -0.00004 -0.00004 -0.44225 D19 -2.48994 -0.00000 0.00000 -0.00004 -0.00004 -2.48998 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D29 -3.13940 -0.00000 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.948136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901545 8.100740 6.703136 2 9 0 -1.707158 11.025961 3.033171 3 9 0 2.316934 9.183277 -0.078946 4 8 0 1.179275 8.317570 4.484338 5 7 0 1.080546 11.284244 4.983512 6 7 0 2.361929 11.070344 5.345172 7 7 0 2.167734 13.017931 4.215776 8 7 0 -0.478477 7.325594 6.511440 9 7 0 3.572276 4.011860 12.032551 10 6 0 2.969777 12.137052 4.863626 11 6 0 0.986128 12.441981 4.309023 12 6 0 0.046417 10.312789 5.238645 13 6 0 0.063905 9.133646 4.236216 14 6 0 -1.255958 8.316074 4.393505 15 6 0 -1.256735 7.085927 3.485371 16 6 0 -1.425134 7.892702 5.822016 17 6 0 -2.169894 7.374502 8.070375 18 6 0 -0.876113 7.028300 7.795054 19 6 0 2.818148 4.523483 11.316102 20 6 0 0.069871 6.386678 8.713197 21 6 0 -0.204420 6.282092 10.080707 22 6 0 0.690328 5.670436 10.936740 23 6 0 1.888757 5.153155 10.434645 24 6 0 2.176233 5.255841 9.071104 25 6 0 1.271737 5.867211 8.223095 26 6 0 0.189272 9.631605 2.808902 27 6 0 1.219482 9.178815 1.991264 28 6 0 1.313109 9.636217 0.690001 29 6 0 0.414750 10.538046 0.151297 30 6 0 -0.614918 11.000241 0.959047 31 6 0 -0.705592 10.540994 2.257546 32 1 0 4.028888 12.287498 4.991215 33 1 0 0.050750 12.814631 3.925981 34 1 0 1.005183 7.864214 5.326191 35 1 0 -2.084650 8.969931 4.122694 36 1 0 -2.727058 7.230790 8.979702 37 1 0 -1.118416 6.693208 10.485096 38 1 0 0.472243 5.595997 11.992054 39 1 0 3.102146 4.855563 8.684492 40 1 0 1.487649 5.941701 7.167844 41 1 0 1.940046 8.476332 2.378094 42 1 0 0.523906 10.870636 -0.870000 43 1 0 -1.342570 11.711096 0.596702 44 1 0 -0.908198 10.830502 5.204881 45 1 0 0.196256 9.918760 6.241036 46 1 0 -0.403598 6.452337 3.720006 47 1 0 -2.170049 6.510783 3.625985 48 1 0 -1.192549 7.383726 2.440354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842739 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650072 4.215775 4.781975 0.000000 5 N 5.380414 3.412013 5.618826 3.009996 0.000000 6 N 6.194093 4.680255 5.743179 3.117286 1.348515 7 N 7.487544 4.514563 5.759468 4.810672 2.185650 8 N 2.551247 5.225010 7.395844 2.800232 4.520622 9 N 9.329092 12.572147 13.229052 9.013386 10.430016 10 C 7.358535 5.143813 5.794827 4.235352 2.076258 11 C 6.300171 3.299500 5.625342 4.132651 1.343207 12 C 3.965902 2.906501 5.891334 2.415211 1.441610 13 C 3.993305 2.857417 4.868185 1.404135 2.493408 14 C 2.844068 3.065546 5.789682 2.436927 3.823270 15 C 3.753566 3.991395 5.465743 2.906720 5.033207 16 C 1.731890 4.204106 7.105633 2.958520 4.299311 17 C 1.712331 6.238646 9.477064 4.996596 5.948123 18 C 2.538659 6.272755 8.765806 4.104592 5.463180 19 C 8.172583 11.461569 12.321203 7.984611 9.424906 20 C 3.975885 7.546090 9.495896 4.779369 6.238443 21 C 4.689344 8.627298 10.862442 6.113683 7.256311 22 C 6.060638 9.843576 11.676097 6.991415 8.191949 23 C 6.749771 10.109513 11.267689 6.776654 8.243683 24 C 6.283673 9.210409 9.958312 5.604153 7.365499 25 C 4.971439 7.900748 9.000702 4.471142 6.314721 26 C 5.202092 2.364524 3.614915 2.348165 2.873067 27 C 6.351916 3.614241 2.343116 2.637949 3.661377 28 C 7.501920 4.067413 1.343167 4.019171 4.604815 29 C 7.737239 3.611890 2.346639 4.928514 4.934612 30 C 6.828641 2.344278 3.602020 4.779490 4.376251 31 C 5.526329 1.356437 4.054412 3.668097 3.342694 32 H 8.275900 6.190932 6.186559 4.912999 3.114370 33 H 6.216865 2.662084 5.861891 4.669999 2.126249 34 H 4.149029 4.755142 5.716304 0.971883 3.437981 35 H 2.842796 2.357291 6.088780 3.348069 4.014414 36 H 2.443361 7.127745 10.550506 6.053827 6.848202 37 H 4.411793 8.640055 11.384247 6.627748 7.495364 38 H 6.754912 10.700275 12.727157 8.017023 9.046870 39 H 7.106423 9.650939 9.805280 5.772713 7.688436 40 H 4.913495 7.290542 7.981948 3.597367 5.786173 41 H 6.502927 4.497980 2.584350 2.245048 3.925724 42 H 8.761189 4.498501 2.586097 5.967964 5.894449 43 H 7.263168 2.557091 4.498704 5.743643 5.029691 44 H 3.697270 2.322254 6.405753 3.345378 2.051826 45 H 3.621478 3.890921 6.706742 2.572182 2.056181 46 H 4.225641 4.805106 5.412150 2.562963 5.210226 47 H 3.540044 4.577393 6.403262 3.901181 5.932552 48 H 4.648235 3.725873 4.679929 3.267335 5.181569 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842648 6.683951 0.000000 9 N 9.798377 12.007665 7.607371 0.000000 10 C 1.318799 1.356071 6.144581 10.852430 0.000000 11 C 2.201776 1.317803 5.759611 11.722115 2.082169 12 C 2.438614 3.586647 3.289203 9.914159 3.466210 13 C 3.203358 4.417486 2.956328 9.966153 4.225895 14 C 4.645512 5.818996 2.463976 10.009652 5.716444 15 C 5.694662 6.888334 3.133723 10.287056 6.728808 16 C 4.966552 6.461940 1.301183 8.865990 6.184518 17 C 6.451620 8.094518 2.300774 7.744592 7.705929 18 C 5.729307 7.612614 1.376286 6.844228 7.034450 19 C 8.872516 11.090235 6.465628 1.159209 9.981176 20 C 6.207565 8.282592 2.455602 5.378170 7.503030 21 C 7.206858 9.240998 3.728762 4.819448 8.460143 22 C 7.951031 10.066765 4.867128 3.501042 9.159461 23 C 7.819192 10.030297 5.070978 2.586522 8.998871 24 C 6.908364 9.155562 4.228858 3.502370 8.104545 25 C 6.045127 8.245860 2.849542 4.821490 7.313022 26 C 3.636354 4.166630 4.412750 11.318213 4.269703 27 C 4.016437 4.537229 5.171990 11.535185 4.479416 28 C 4.982707 4.959584 6.514439 12.860431 5.139833 29 C 5.572358 5.073733 7.181164 13.918523 5.593839 30 C 5.301379 4.735030 6.659633 13.747457 5.421081 31 C 4.384442 4.269178 5.337227 12.509215 4.779895 32 H 2.094159 2.144465 6.873712 10.875436 1.077325 33 H 3.224622 2.146376 6.090501 12.474230 3.139906 34 H 3.481436 5.398643 1.973872 8.148979 4.725542 35 H 5.067372 5.871774 3.315078 10.915545 6.010563 36 H 7.338241 8.952373 3.340273 7.704739 8.571314 37 H 7.595456 9.492380 4.074234 5.620216 8.828912 38 H 8.815920 10.882568 5.825161 3.481570 9.991875 39 H 7.093834 9.352368 4.862516 3.484589 8.224148 40 H 5.512665 7.697418 2.492323 5.633412 6.774105 41 H 3.963639 4.904594 4.925241 10.761237 4.543027 42 H 6.484333 5.760049 8.249712 14.926862 6.360862 43 H 6.056553 5.208430 7.413731 14.636003 6.081481 44 H 3.281911 3.901862 3.765121 10.638873 4.106363 45 H 2.611295 4.194432 2.693119 8.934799 3.809265 46 H 5.622748 7.068561 2.925797 9.532151 6.708466 47 H 6.654625 7.842652 3.442555 10.482808 7.720394 48 H 5.887566 6.796167 4.133645 11.228681 6.766928 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435241 1.547756 0.000000 14 C 4.696509 2.529291 1.560513 0.000000 15 C 5.864824 3.896770 2.549708 1.529042 0.000000 16 C 5.366495 2.891817 2.504384 1.499503 2.477732 17 C 7.056032 4.643733 4.773387 3.904000 4.683952 18 C 6.702857 4.263116 4.240453 3.656936 4.326842 19 C 10.731173 8.839347 8.886184 8.882818 9.191907 20 C 7.543406 5.242844 5.252545 4.913261 5.438658 21 C 8.524903 6.305157 6.508566 6.130830 6.726959 22 C 9.479871 7.377964 7.568570 7.321295 7.830554 23 C 9.563732 7.550792 7.589132 7.509238 7.869062 24 C 8.702549 6.693025 6.547934 6.559336 6.806974 25 C 7.656966 5.492861 5.293738 5.201147 5.506766 26 C 3.283833 2.527463 1.516873 2.516005 3.004833 27 C 4.009328 3.634207 2.525313 3.555683 3.569899 28 C 4.590921 4.769950 3.793248 4.696682 4.574076 29 C 4.608484 5.105635 4.333819 5.071957 5.082030 30 C 3.983001 4.384622 3.832077 4.405813 4.702776 31 C 3.268674 3.082944 2.547133 3.132968 3.707937 32 H 3.122121 4.452053 5.122295 6.637701 7.567148 33 H 1.077275 2.825300 3.694059 4.707768 5.892513 34 H 4.689451 2.631049 1.919768 2.487336 3.018381 35 H 4.638915 2.755006 2.157771 1.089769 2.154320 36 H 7.922090 5.584478 5.823315 4.937123 5.689509 37 H 8.696055 6.479464 6.811911 6.305561 7.012098 38 H 10.303424 8.248515 8.534327 8.253693 8.807549 39 H 9.009772 7.140914 6.878958 7.027145 7.141794 40 H 7.118849 4.990528 4.561798 4.567492 4.733023 41 H 4.512739 3.891164 2.721136 3.781799 3.657690 42 H 5.431856 6.152620 5.413148 6.115406 6.038540 43 H 4.442787 5.043033 4.676268 5.094054 5.453803 44 H 2.643463 1.086488 2.182343 2.664887 4.135220 45 H 3.274632 1.087427 2.157133 2.844450 4.210679 46 H 6.176902 4.172753 2.770279 2.157228 1.088271 47 H 6.753303 4.687072 3.498905 2.164191 1.088442 48 H 5.815884 4.236139 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466135 4.218962 0.000000 21 C 4.713879 3.016269 2.496439 3.708750 1.398663 22 C 5.964398 4.393263 3.764004 2.446842 2.417047 23 C 6.305817 5.195844 4.257712 1.427313 2.791650 24 C 5.520820 4.937509 3.753229 2.447125 2.417365 25 C 4.140158 3.760328 2.478831 3.709944 1.398044 26 C 3.835225 6.192195 5.724854 10.265299 6.738287 27 C 4.829362 7.190202 6.534539 10.544214 7.368990 28 C 6.072512 8.468565 7.878813 11.887777 8.745103 29 C 6.522275 8.910678 8.509504 12.907524 9.521498 30 C 5.827668 8.132338 7.910469 12.688693 9.048798 31 C 4.498515 6.779368 6.559884 11.431737 7.715900 32 H 7.053426 8.487853 7.718789 10.087122 8.021636 33 H 5.477095 7.190429 7.022138 11.446201 8.014760 34 H 2.480543 4.225100 3.214546 7.094107 3.811788 35 H 2.117328 4.258738 4.326282 9.775145 5.691034 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824643 2.720413 2.721641 4.571085 2.155369 38 H 6.851589 5.052082 4.635123 2.666546 3.396761 39 H 6.157454 5.875082 4.619353 2.667641 3.397032 40 H 3.755258 4.030521 2.676091 4.581443 2.143879 41 H 4.850325 7.106877 6.274631 9.812445 6.928040 42 H 7.579573 9.970447 9.581584 13.930219 10.590075 43 H 6.472315 8.680225 8.600141 13.560196 9.809276 44 H 3.046104 4.663354 4.600735 9.539978 5.745648 45 H 2.628572 3.926626 3.452492 7.857458 4.313138 46 H 2.745293 4.784967 4.142586 8.473536 5.016018 47 H 2.699472 4.527540 4.395819 9.379199 5.559889 48 H 3.427650 5.714230 5.375804 10.151137 6.475829 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782198 2.404484 1.382391 0.000000 26 C 8.015820 9.055588 9.005371 7.893699 6.682505 27 C 8.709625 9.623422 9.377875 8.150412 7.057278 28 C 10.086546 11.005042 10.741848 9.496082 8.423457 29 C 10.820799 11.836188 11.701153 10.515106 9.365097 30 C 10.277846 11.387047 11.412439 10.324443 9.092517 31 C 8.921393 10.049842 10.130370 9.091882 7.832104 32 H 8.938049 9.501619 9.225505 8.337987 7.698508 33 H 8.978854 10.029922 10.219549 9.387506 8.259700 34 H 5.154771 6.032417 5.850371 4.711617 3.528615 35 H 6.801298 8.063398 8.378333 7.512413 6.140480 36 H 2.911347 4.235945 5.266799 5.286874 4.292104 37 H 1.080711 2.126406 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291180 9.093144 8.715167 7.431266 6.435696 42 H 11.895511 12.902282 12.741562 11.536102 10.405667 43 H 10.987075 12.146548 12.256965 11.219081 9.957282 44 H 6.704999 7.876279 8.210095 7.452398 6.204514 45 H 5.303675 6.351536 6.569772 5.802793 4.636838 46 H 6.366095 7.340933 7.213123 6.059817 4.840138 47 H 6.751254 7.895256 8.042071 7.079150 5.778710 48 H 7.782351 8.869563 8.853167 7.735853 6.466267 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153534 5.153289 5.736306 6.288671 6.283339 33 H 3.376198 4.281148 4.708231 4.423073 3.540879 34 H 3.182158 3.591078 4.972834 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947522 4.036203 36 H 7.235169 8.258828 9.530382 9.937285 9.110478 37 H 8.322751 9.153644 10.512731 11.131971 10.466598 38 H 10.034764 10.649448 12.031910 12.830849 12.333492 39 H 8.112827 8.187443 9.485103 10.598496 10.547802 40 H 5.856752 6.111284 7.459381 8.456324 8.280023 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895257 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433403 5.669319 6.125044 5.452248 46 H 3.359963 3.613394 4.718591 5.486200 5.324564 47 H 3.996693 4.612984 5.524557 5.913839 5.448507 48 H 2.664248 3.040052 3.796811 4.215795 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739210 0.000000 33 H 2.919787 4.151888 0.000000 34 H 4.416841 5.368468 5.232415 0.000000 35 H 2.801574 7.009703 4.402312 3.495437 0.000000 36 H 7.760873 9.333870 8.027179 5.261082 5.198829 37 H 9.092220 9.379422 9.047694 5.700459 6.826217 38 H 10.981846 10.316863 10.832722 7.061342 8.935768 39 H 9.387684 8.350617 9.762233 4.972666 8.039954 40 H 7.076356 7.173894 7.733791 2.705644 5.586093 41 H 3.358089 5.071159 4.978577 3.152766 4.414232 42 H 3.376666 6.974686 5.196579 6.903839 5.945102 43 H 2.129151 6.963946 3.774020 6.532880 4.527393 44 H 2.968442 5.152020 2.547928 3.531942 2.452936 45 H 4.131427 4.675687 3.710353 2.390076 3.254255 46 H 4.352827 7.437205 6.381821 2.560838 3.053911 47 H 4.501095 8.582605 6.690325 3.847671 2.510263 48 H 3.199826 7.603768 5.766074 3.659091 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267804 0.000000 38 H 4.688533 2.450508 0.000000 39 H 6.301466 4.942900 4.290058 0.000000 40 H 4.765327 4.284916 4.942021 2.467086 0.000000 41 H 8.180126 8.846310 10.142929 7.364176 5.437896 42 H 10.992446 12.210092 13.901688 11.580878 9.477876 43 H 9.605448 11.090978 13.059174 11.496354 9.191081 44 H 5.524079 6.711339 8.681669 7.993150 5.787373 45 H 4.824027 5.490410 7.199768 6.328557 4.282951 46 H 5.802487 6.807014 8.362248 6.283792 3.965495 47 H 5.430557 6.941658 8.820978 7.491614 5.123219 48 H 6.718718 8.074663 9.859132 7.989071 5.622460 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652455 6.241532 4.711628 0.000000 45 H 4.477021 7.181939 6.118738 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650571 4.327990 47 H 4.723716 6.817595 6.074910 4.769189 4.904304 48 H 3.318255 5.105214 4.706134 4.427610 4.774971 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190084072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791656955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000029 0.000028 -0.000029 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3373 1949. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1365 31. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000003545 0.000001041 2 9 0.000002270 0.000003264 0.000001443 3 9 -0.000001194 -0.000001175 -0.000000791 4 8 -0.000000855 -0.000000833 -0.000000456 5 7 0.000003847 -0.000000596 -0.000000290 6 7 0.000003127 -0.000002442 0.000000338 7 7 0.000005453 -0.000001966 0.000000136 8 7 -0.000001298 0.000000739 0.000000120 9 7 -0.000003187 -0.000005812 -0.000002502 10 6 0.000004396 -0.000003625 -0.000000254 11 6 0.000004229 -0.000000150 0.000001576 12 6 0.000002006 0.000000022 0.000000469 13 6 0.000000454 0.000000834 0.000000017 14 6 -0.000000886 0.000002130 0.000000629 15 6 -0.000002497 0.000002630 0.000000368 16 6 -0.000000264 0.000002303 0.000000498 17 6 -0.000000267 0.000002664 0.000000696 18 6 -0.000000962 0.000000792 0.000000117 19 6 -0.000002424 -0.000004950 -0.000001901 20 6 -0.000001318 -0.000000514 -0.000000508 21 6 -0.000001008 -0.000000526 -0.000000582 22 6 -0.000001269 -0.000001948 -0.000000888 23 6 -0.000002588 -0.000003134 -0.000001611 24 6 -0.000002615 -0.000003372 -0.000001510 25 6 -0.000002559 -0.000001741 -0.000001007 26 6 0.000000203 0.000000949 0.000000362 27 6 -0.000000599 -0.000000124 -0.000000299 28 6 -0.000000795 0.000000021 0.000000374 29 6 0.000000391 0.000001320 0.000000370 30 6 0.000001436 0.000002337 0.000000920 31 6 0.000001402 0.000002076 0.000001244 32 1 0.000004628 -0.000004570 -0.000000571 33 1 0.000004836 0.000000590 0.000001207 34 1 -0.000000849 -0.000000854 -0.000000365 35 1 0.000000022 0.000003528 0.000001142 36 1 -0.000000220 0.000003119 0.000000914 37 1 -0.000000339 0.000000551 0.000000121 38 1 -0.000001069 -0.000001898 -0.000000848 39 1 -0.000003420 -0.000004387 -0.000002072 40 1 -0.000002623 -0.000001919 -0.000001134 41 1 -0.000001274 -0.000001297 -0.000000753 42 1 0.000000384 0.000001422 0.000000571 43 1 0.000002105 0.000003437 0.000001503 44 1 0.000002859 0.000001692 0.000001056 45 1 0.000002123 0.000000065 0.000000454 46 1 -0.000003452 0.000001395 -0.000000249 47 1 -0.000003433 0.000003600 0.000000476 48 1 -0.000002765 0.000002806 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005812 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000094 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= 3.23D-11 DEPred=-3.95D-11 R=-8.18D-01 Trust test=-8.18D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.29814915D-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: 0.45060 0.54940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.282873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100699 6.703119 2 9 0 -1.707143 11.025976 3.033192 3 9 0 2.316913 9.183279 -0.078963 4 8 0 1.179269 8.317544 4.484320 5 7 0 1.080568 11.284223 4.983510 6 7 0 2.361958 11.070306 5.345134 7 7 0 2.167750 13.017917 4.215784 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572283 4.011915 12.032581 10 6 0 2.969802 12.137018 4.863594 11 6 0 0.986142 12.441977 4.309050 12 6 0 0.046436 10.312771 5.238648 13 6 0 0.063907 9.133634 4.236211 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256758 7.085934 3.485359 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169908 7.374467 8.070361 18 6 0 -0.876119 7.028289 7.795049 19 6 0 2.818154 4.523526 11.316125 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204445 6.282062 10.080701 22 6 0 0.690306 5.670419 10.936741 23 6 0 1.888760 5.153184 10.434660 24 6 0 2.176258 5.255902 9.071126 25 6 0 1.271759 5.867258 8.223111 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219472 9.178809 1.991254 28 6 0 1.313096 9.636222 0.689993 29 6 0 0.414742 10.538064 0.151302 30 6 0 -0.614916 11.000263 0.959061 31 6 0 -0.705587 10.541005 2.257558 32 1 0 4.028918 12.287453 4.991159 33 1 0 0.050757 12.814641 3.926039 34 1 0 1.005183 7.864195 5.326178 35 1 0 -2.084650 8.969941 4.122701 36 1 0 -2.727078 7.230744 8.979682 37 1 0 -1.118462 6.693141 10.485081 38 1 0 0.472203 5.595956 11.992050 39 1 0 3.102190 4.855659 8.684525 40 1 0 1.487690 5.941772 7.167865 41 1 0 1.940032 8.476316 2.378073 42 1 0 0.523896 10.870661 -0.869993 43 1 0 -1.342563 11.711127 0.596726 44 1 0 -0.908176 10.830491 5.204897 45 1 0 0.196282 9.918736 6.241035 46 1 0 -0.403626 6.452333 3.719984 47 1 0 -2.170077 6.510797 3.625975 48 1 0 -1.192577 7.383740 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380449 3.412003 5.618821 3.010003 0.000000 6 N 6.194135 4.680238 5.743146 3.117282 1.348515 7 N 7.487575 4.514549 5.759475 4.810688 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520610 9 N 9.329093 12.572128 13.229076 9.013390 10.429982 10 C 7.358575 5.143793 5.794800 4.235356 2.076258 11 C 6.300197 3.299494 5.625364 4.132670 1.343207 12 C 3.965933 2.906499 5.891333 2.415213 1.441611 13 C 3.993318 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753544 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299315 17 C 1.712331 6.238648 9.477069 4.996605 5.948145 18 C 2.538659 6.272749 8.765814 4.104598 5.463182 19 C 8.172584 11.461551 12.321224 7.984615 9.424874 20 C 3.975885 7.546079 9.495908 4.779374 6.238432 21 C 4.689343 8.627294 10.862462 6.113701 7.256324 22 C 6.060637 9.843568 11.676120 6.991430 8.191951 23 C 6.749771 10.109497 11.267708 6.776659 8.243656 24 C 6.283675 9.210386 9.958324 5.604144 7.365447 25 C 4.971441 7.900727 9.000710 4.471131 6.314672 26 C 5.202100 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376241 31 C 5.526338 1.356436 4.054412 3.668097 3.342684 32 H 8.275944 6.190909 6.186516 4.912999 3.114369 33 H 6.216881 2.662088 5.861936 4.670022 2.126249 34 H 4.149041 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127748 10.550511 6.053838 6.848230 37 H 4.411790 8.640061 11.384270 6.627774 7.495402 38 H 6.754910 10.700271 12.727183 8.017044 9.046885 39 H 7.106425 9.650910 9.805288 5.772694 7.688362 40 H 4.913499 7.290515 7.981948 3.597337 5.786100 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263174 2.557091 4.498704 5.743642 5.029680 44 H 3.697298 2.322254 6.405754 3.345379 2.051825 45 H 3.621520 3.890921 6.706739 2.572183 2.056183 46 H 4.225622 4.805107 5.412152 2.562963 5.210229 47 H 3.540009 4.577394 6.403265 3.901180 5.932553 48 H 4.648214 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798353 12.007627 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852403 0.000000 11 C 2.201777 1.317803 5.759598 11.722073 2.082169 12 C 2.438614 3.586647 3.289186 9.914127 3.466210 13 C 3.203349 4.417491 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888339 3.133740 10.287090 6.728804 16 C 4.966560 6.461944 1.301183 8.865993 6.184524 17 C 6.451658 8.094539 2.300774 7.744592 7.705963 18 C 5.729321 7.612616 1.376286 6.844229 7.034462 19 C 8.872496 11.090201 6.465630 1.159209 9.981153 20 C 6.207567 8.282582 2.455603 5.378171 7.503031 21 C 7.206893 9.241013 3.728764 4.819448 8.460175 22 C 7.951054 10.066769 4.867130 3.501042 9.159483 23 C 7.819177 10.030269 5.070980 2.586522 8.998854 24 C 6.908314 9.155507 4.228859 3.502371 8.104493 25 C 6.045080 8.245811 2.849542 4.821491 7.312975 26 C 3.636333 4.166633 4.412749 11.318213 4.269687 27 C 4.016410 4.537237 5.171993 11.535197 4.479397 28 C 4.982675 4.959587 6.514442 12.860445 5.139806 29 C 5.572326 5.073728 7.181166 13.918530 5.593807 30 C 5.301350 4.735019 6.659632 13.747453 5.421051 31 C 4.384418 4.269170 5.337223 12.509208 4.779871 32 H 2.094159 2.144465 6.873709 10.875415 1.077325 33 H 3.224622 2.146377 6.090484 12.474180 3.139906 34 H 3.481428 5.398647 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338287 8.952399 3.340273 7.704739 8.571356 37 H 7.595522 9.492422 4.074236 5.620216 8.828976 38 H 8.815961 10.882588 5.825164 3.481569 9.991916 39 H 7.093751 9.352288 4.862516 3.484591 8.224064 40 H 5.512582 7.697344 2.492323 5.633413 6.774024 41 H 3.963616 4.904608 4.925247 10.761257 4.543014 42 H 6.484299 5.760043 8.249715 14.926871 6.360829 43 H 6.056526 5.208414 7.413728 14.635995 6.081450 44 H 3.281913 3.901859 3.765100 10.638833 4.106363 45 H 2.611303 4.194431 2.693100 8.934759 3.809269 46 H 5.622743 7.068570 2.925820 9.532196 6.708465 47 H 6.654620 7.842654 3.442574 10.482850 7.720390 48 H 5.887553 6.796170 4.133659 11.228717 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056044 4.643749 4.773395 3.903999 4.683944 18 C 6.702851 4.263111 4.240455 3.656937 4.326850 19 C 10.731134 8.839316 8.886178 8.882824 9.191939 20 C 7.543388 5.242828 5.252543 4.913264 5.438675 21 C 8.524905 6.305160 6.508575 6.130834 6.726968 22 C 9.479863 7.377958 7.568576 7.321299 7.830570 23 C 9.563698 7.550764 7.589127 7.509244 7.869091 24 C 8.702495 6.692979 6.547919 6.559342 6.807012 25 C 7.656917 5.492816 5.293722 5.201152 5.506801 26 C 3.283847 2.527462 1.516873 2.516005 3.004834 27 C 4.009350 3.634206 2.525313 3.555684 3.569901 28 C 4.590940 4.769948 3.793247 4.696683 4.574078 29 C 4.608498 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082942 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922105 5.584497 5.823324 4.937121 5.689498 37 H 8.696081 6.479489 6.811929 6.305565 7.012097 38 H 10.303428 8.248519 8.534337 8.253698 8.807560 39 H 9.009698 7.140853 6.878934 7.027151 7.141840 40 H 7.118781 4.990464 4.561770 4.567497 4.733070 41 H 4.512764 3.891164 2.721137 3.781800 3.657692 42 H 5.431869 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192201 5.724856 10.265298 6.738287 27 C 4.829363 7.190208 6.534545 10.544225 7.368997 28 C 6.072513 8.468569 7.878819 11.887789 8.745110 29 C 6.522276 8.910681 8.509507 12.907530 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779371 6.559883 11.431730 7.715896 32 H 7.053434 8.487894 7.718807 10.087106 8.021645 33 H 5.477093 7.190428 7.022123 11.446155 8.014734 34 H 2.480547 4.225112 3.214554 7.094110 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274640 9.812463 6.928052 42 H 7.579574 9.970450 9.581587 13.930227 10.590080 43 H 6.472315 8.680226 8.600139 13.560188 9.809272 44 H 3.046101 4.663362 4.600723 9.539940 5.745625 45 H 2.628579 3.926651 3.452490 7.857420 4.313119 46 H 2.745294 4.784962 4.142599 8.473578 5.016044 47 H 2.699471 4.527525 4.395827 9.379238 5.559909 48 H 3.427649 5.714222 5.375811 10.151171 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055595 9.005371 7.893691 6.682496 27 C 8.709641 9.623438 9.377885 8.150414 7.057277 28 C 10.086561 11.005058 10.741860 9.496086 8.423459 29 C 10.820809 11.836198 11.701159 10.515105 9.365095 30 C 10.277851 11.387051 11.412436 10.324434 9.092508 31 C 8.921397 10.049843 10.130363 9.091868 7.832090 32 H 8.938094 9.501653 9.225496 8.337937 7.698464 33 H 8.978842 10.029899 10.219508 9.387451 8.259650 34 H 5.154787 6.032430 5.850374 4.711608 3.528603 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291201 9.093166 8.715184 7.431274 6.435701 42 H 11.895522 12.902294 12.741569 11.536103 10.405666 43 H 10.987076 12.146547 12.256958 11.219068 9.957270 44 H 6.704991 7.876263 8.210060 7.452349 6.204467 45 H 5.303680 6.351528 6.569738 5.802736 4.636782 46 H 6.366113 7.340958 7.213162 6.059866 4.840184 47 H 6.751260 7.895272 8.042105 7.079199 5.778757 48 H 7.782361 8.869580 8.853197 7.735891 6.466301 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153259 5.736265 6.288628 6.283300 33 H 3.376229 4.281187 4.708274 4.423113 3.540910 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937288 9.110480 37 H 8.322768 9.153665 10.512751 11.131987 10.466609 38 H 10.034776 10.649468 12.031930 12.830863 12.333499 39 H 8.112811 8.187438 9.485103 10.598490 10.547787 40 H 5.856733 6.111273 7.459374 8.456315 8.280007 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612986 5.524560 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739180 0.000000 33 H 2.919813 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495439 0.000000 36 H 7.760877 9.333922 8.027178 5.261095 5.198825 37 H 9.092231 9.379500 9.047700 5.700483 6.826215 38 H 10.981851 10.316920 10.832709 7.061361 8.935766 39 H 9.387664 8.350529 9.762164 4.972647 8.039954 40 H 7.076336 7.173811 7.733728 2.705612 5.586093 41 H 3.358089 5.071136 4.978616 3.152770 4.414233 42 H 3.376666 6.974639 5.196619 6.903841 5.945103 43 H 2.129151 6.963907 3.774043 6.532880 4.527394 44 H 2.968443 5.152021 2.547918 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390067 3.254259 46 H 4.352828 7.437200 6.381840 2.560851 3.053911 47 H 4.501097 8.582599 6.690336 3.847681 2.510263 48 H 3.199827 7.603753 5.766095 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846337 10.142956 7.364177 5.437889 42 H 10.992449 12.210107 13.901703 11.580875 9.477870 43 H 9.605450 11.090986 13.059177 11.496337 9.191064 44 H 5.524091 6.711350 8.681661 7.993088 5.787313 45 H 4.824056 5.490441 7.199773 6.328482 4.282872 46 H 5.802480 6.807020 8.362268 6.283851 3.965556 47 H 5.430539 6.941647 8.820985 7.491676 5.123283 48 H 6.718707 8.074663 9.859144 7.989118 5.622503 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650570 4.327994 47 H 4.723719 6.817597 6.074912 4.769186 4.904308 48 H 3.318258 5.105216 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190465245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792038177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000020 -0.000015 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1993 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2549 485. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000076 0.000003822 0.000001198 2 9 0.000002216 0.000003267 0.000001494 3 9 -0.000001402 -0.000001103 -0.000000646 4 8 -0.000000680 -0.000000834 -0.000000416 5 7 0.000003403 -0.000000831 0.000000345 6 7 0.000003237 -0.000002545 -0.000000110 7 7 0.000005323 -0.000002037 0.000000374 8 7 -0.000001150 0.000000739 0.000000067 9 7 -0.000003132 -0.000005870 -0.000002524 10 6 0.000004382 -0.000003264 -0.000000116 11 6 0.000004510 -0.000000486 0.000000833 12 6 0.000002140 0.000000379 0.000000579 13 6 0.000000314 0.000000714 0.000000272 14 6 -0.000000712 0.000002286 0.000000587 15 6 -0.000002617 0.000002562 0.000000283 16 6 -0.000000591 0.000002167 0.000000578 17 6 -0.000000355 0.000002533 0.000000718 18 6 -0.000000961 0.000000944 0.000000084 19 6 -0.000002637 -0.000004790 -0.000001968 20 6 -0.000001405 -0.000000505 -0.000000471 21 6 -0.000000990 -0.000000508 -0.000000409 22 6 -0.000001455 -0.000001865 -0.000000877 23 6 -0.000002349 -0.000003265 -0.000001543 24 6 -0.000002716 -0.000003313 -0.000001661 25 6 -0.000002336 -0.000001902 -0.000001068 26 6 0.000000332 0.000000874 0.000000367 27 6 -0.000000558 -0.000000221 -0.000000228 28 6 -0.000000574 0.000000010 -0.000000061 29 6 0.000000434 0.000001270 0.000000485 30 6 0.000001369 0.000002386 0.000000992 31 6 0.000001285 0.000002171 0.000000987 32 1 0.000004637 -0.000004617 -0.000000535 33 1 0.000004872 0.000000744 0.000001226 34 1 -0.000000898 -0.000000828 -0.000000436 35 1 0.000000011 0.000003481 0.000001105 36 1 -0.000000224 0.000003033 0.000000911 37 1 -0.000000293 0.000000554 0.000000120 38 1 -0.000001082 -0.000001882 -0.000000814 39 1 -0.000003388 -0.000004409 -0.000002090 40 1 -0.000002618 -0.000001935 -0.000001132 41 1 -0.000001316 -0.000001259 -0.000000678 42 1 0.000000417 0.000001411 0.000000550 43 1 0.000002099 0.000003428 0.000001518 44 1 0.000002877 0.000001657 0.000001104 45 1 0.000002117 -0.000000014 0.000000417 46 1 -0.000003392 0.000001412 -0.000000241 47 1 -0.000003356 0.000003681 0.000000498 48 1 -0.000002711 0.000002759 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005870 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000018 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= -7.05D-11 DEPred=-4.28D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.96407193D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 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2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 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-0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.293710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100710 6.703123 2 9 0 -1.707148 11.025971 3.033186 3 9 0 2.316920 9.183280 -0.078958 4 8 0 1.179271 8.317552 4.484325 5 7 0 1.080561 11.284230 4.983511 6 7 0 2.361949 11.070318 5.345146 7 7 0 2.167745 13.017922 4.215782 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572280 4.011897 12.032573 10 6 0 2.969794 12.137028 4.863604 11 6 0 0.986137 12.441978 4.309043 12 6 0 0.046430 10.312776 5.238647 13 6 0 0.063906 9.133638 4.236212 14 6 0 -1.255961 8.316073 4.393503 15 6 0 -1.256751 7.085931 3.485362 16 6 0 -1.425135 7.892695 5.822012 17 6 0 -2.169903 7.374478 8.070365 18 6 0 -0.876116 7.028292 7.795050 19 6 0 2.818152 4.523512 11.316119 20 6 0 0.069869 6.386679 8.713198 21 6 0 -0.204436 6.282073 10.080703 22 6 0 0.690313 5.670426 10.936741 23 6 0 1.888759 5.153175 10.434656 24 6 0 2.176250 5.255881 9.071120 25 6 0 1.271751 5.867242 8.223106 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219475 9.178812 1.991257 28 6 0 1.313100 9.636221 0.689995 29 6 0 0.414744 10.538059 0.151301 30 6 0 -0.614917 11.000256 0.959057 31 6 0 -0.705589 10.541002 2.257554 32 1 0 4.028908 12.287467 4.991176 33 1 0 0.050754 12.814638 3.926022 34 1 0 1.005184 7.864201 5.326182 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727071 7.230758 8.979688 37 1 0 -1.118447 6.693165 10.485086 38 1 0 0.472216 5.595972 11.992052 39 1 0 3.102175 4.855626 8.684515 40 1 0 1.487676 5.941747 7.167858 41 1 0 1.940036 8.476322 2.378079 42 1 0 0.523898 10.870654 -0.869995 43 1 0 -1.342566 11.711118 0.596719 44 1 0 -0.908183 10.830494 5.204892 45 1 0 0.196274 9.918743 6.241035 46 1 0 -0.403617 6.452334 3.719990 47 1 0 -2.170068 6.510793 3.625978 48 1 0 -1.192569 7.383736 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380438 3.412006 5.618822 3.010001 0.000000 6 N 6.194122 4.680243 5.743156 3.117284 1.348515 7 N 7.487566 4.514553 5.759472 4.810683 2.185650 8 N 2.551247 5.225004 7.395848 2.800232 4.520613 9 N 9.329093 12.572134 13.229071 9.013390 10.429993 10 C 7.358563 5.143799 5.794808 4.235355 2.076258 11 C 6.300189 3.299496 5.625358 4.132665 1.343207 12 C 3.965923 2.906500 5.891333 2.415212 1.441611 13 C 3.993314 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753551 3.991395 5.465746 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238647 9.477067 4.996602 5.948138 18 C 2.538659 6.272751 8.765812 4.104596 5.463181 19 C 8.172584 11.461557 12.321220 7.984615 9.424885 20 C 3.975885 7.546082 9.495905 4.779373 6.238435 21 C 4.689343 8.627295 10.862456 6.113695 7.256318 22 C 6.060637 9.843570 11.676113 6.991425 8.191949 23 C 6.749771 10.109502 11.267704 6.776658 8.243664 24 C 6.283674 9.210394 9.958322 5.604148 7.365464 25 C 4.971440 7.900734 9.000709 4.471136 6.314688 26 C 5.202097 2.364524 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934606 30 C 6.828644 2.344278 3.602020 4.779490 4.376244 31 C 5.526335 1.356437 4.054412 3.668097 3.342687 32 H 8.275930 6.190916 6.186529 4.912998 3.114369 33 H 6.216876 2.662087 5.861923 4.670015 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127747 10.550510 6.053835 6.848220 37 H 4.411791 8.640057 11.384263 6.627765 7.495388 38 H 6.754911 10.700271 12.727175 8.017037 9.046878 39 H 7.106424 9.650921 9.805288 5.772702 7.688387 40 H 4.913497 7.290525 7.981950 3.597348 5.786125 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894442 43 H 7.263172 2.557091 4.498704 5.743642 5.029683 44 H 3.697289 2.322254 6.405753 3.345378 2.051826 45 H 3.621507 3.890921 6.706740 2.572183 2.056182 46 H 4.225627 4.805106 5.412152 2.562963 5.210229 47 H 3.540019 4.577394 6.403265 3.901181 5.932553 48 H 4.648219 3.725872 4.679933 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683944 0.000000 9 N 9.798361 12.007640 7.607373 0.000000 10 C 1.318799 1.356072 6.144576 10.852413 0.000000 11 C 2.201777 1.317803 5.759602 11.722087 2.082169 12 C 2.438614 3.586647 3.289191 9.914138 3.466210 13 C 3.203352 4.417490 2.956325 9.966151 4.225892 14 C 4.645509 5.818997 2.463978 10.009657 5.716441 15 C 5.694657 6.888337 3.133735 10.287081 6.728805 16 C 4.966557 6.461943 1.301183 8.865992 6.184522 17 C 6.451645 8.094532 2.300774 7.744592 7.705952 18 C 5.729316 7.612615 1.376286 6.844229 7.034457 19 C 8.872503 11.090212 6.465630 1.159209 9.981161 20 C 6.207566 8.282585 2.455602 5.378171 7.503030 21 C 7.206880 9.241006 3.728763 4.819448 8.460163 22 C 7.951046 10.066766 4.867129 3.501042 9.159474 23 C 7.819181 10.030277 5.070980 2.586522 8.998859 24 C 6.908331 9.155525 4.228859 3.502371 8.104510 25 C 6.045096 8.245828 2.849542 4.821491 7.312991 26 C 3.636339 4.166632 4.412749 11.318214 4.269692 27 C 4.016418 4.537234 5.171992 11.535195 4.479402 28 C 4.982684 4.959585 6.514442 12.860442 5.139814 29 C 5.572336 5.073730 7.181165 13.918529 5.593817 30 C 5.301359 4.735022 6.659632 13.747456 5.421060 31 C 4.384425 4.269172 5.337224 12.509211 4.779878 32 H 2.094159 2.144465 6.873709 10.875423 1.077325 33 H 3.224622 2.146377 6.090489 12.474196 3.139906 34 H 3.481430 5.398646 1.973874 8.148982 4.725540 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338272 8.952390 3.340273 7.704739 8.571342 37 H 7.595499 9.492406 4.074235 5.620216 8.828953 38 H 8.815946 10.882579 5.825163 3.481570 9.991901 39 H 7.093780 9.352315 4.862516 3.484591 8.224093 40 H 5.512610 7.697370 2.492323 5.633413 6.774052 41 H 3.963623 4.904603 4.925246 10.761253 4.543018 42 H 6.484310 5.760045 8.249714 14.926870 6.360839 43 H 6.056534 5.208419 7.413729 14.635999 6.081460 44 H 3.281912 3.901860 3.765106 10.638846 4.106363 45 H 2.611300 4.194432 2.693106 8.934772 3.809268 46 H 5.622745 7.068568 2.925814 9.532184 6.708465 47 H 6.654621 7.842654 3.442569 10.482838 7.720391 48 H 5.887557 6.796169 4.133655 11.228707 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056039 4.643744 4.773392 3.903999 4.683946 18 C 6.702852 4.263112 4.240454 3.656937 4.326848 19 C 10.731146 8.839326 8.886181 8.882823 9.191930 20 C 7.543393 5.242833 5.252544 4.913263 5.438671 21 C 8.524902 6.305158 6.508572 6.130833 6.726966 22 C 9.479864 7.377959 7.568574 7.321298 7.830566 23 C 9.563708 7.550773 7.589129 7.509242 7.869083 24 C 8.702513 6.692994 6.547925 6.559340 6.807001 25 C 7.656933 5.492831 5.293728 5.201151 5.506791 26 C 3.283843 2.527462 1.516873 2.516005 3.004834 27 C 4.009344 3.634206 2.525313 3.555684 3.569901 28 C 4.590935 4.769949 3.793248 4.696683 4.574078 29 C 4.608494 5.105634 4.333819 5.071958 5.082032 30 C 3.983006 4.384620 3.832077 4.405814 4.702777 31 C 3.268678 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122290 6.637697 7.567142 33 H 1.077275 2.825299 3.694071 4.707773 5.892524 34 H 4.689454 2.631044 1.919768 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922099 5.584490 5.823321 4.937121 5.689502 37 H 8.696070 6.479479 6.811923 6.305563 7.012098 38 H 10.303424 8.248516 8.534334 8.253696 8.807558 39 H 9.009723 7.140873 6.878943 7.027150 7.141827 40 H 7.118804 4.990486 4.561780 4.567496 4.733056 41 H 4.512757 3.891164 2.721137 3.781800 3.657692 42 H 5.431866 6.152618 5.413148 6.115406 6.038541 43 H 4.442787 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182342 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176912 4.172754 2.770280 2.157229 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815892 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534543 10.544223 7.368995 28 C 6.072513 8.468568 7.878817 11.887787 8.745108 29 C 6.522275 8.910680 8.509506 12.907529 9.521501 30 C 5.827669 8.132340 7.910469 12.688692 9.048797 31 C 4.498515 6.779370 6.559883 11.431733 7.715897 32 H 7.053431 8.487881 7.718801 10.087112 8.021642 33 H 5.477093 7.190427 7.022127 11.446169 8.014741 34 H 2.480546 4.225108 3.214551 7.094110 3.811792 35 H 2.117327 4.258735 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812459 6.928049 42 H 7.579574 9.970449 9.581586 13.930226 10.590079 43 H 6.472315 8.680225 8.600139 13.560191 9.809273 44 H 3.046102 4.663359 4.600726 9.539952 5.745632 45 H 2.628577 3.926643 3.452490 7.857432 4.313124 46 H 2.745294 4.784964 4.142596 8.473567 5.016037 47 H 2.699472 4.527530 4.395826 9.379227 5.559904 48 H 3.427650 5.714224 5.375809 10.151162 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055593 9.005372 7.893695 6.682500 27 C 8.709636 9.623434 9.377883 8.150415 7.057278 28 C 10.086556 11.005053 10.741857 9.496086 8.423460 29 C 10.820806 11.836195 11.701158 10.515107 9.365097 30 C 10.277849 11.387049 11.412437 10.324438 9.092512 31 C 8.921395 10.049843 10.130366 9.091874 7.832095 32 H 8.938079 9.501641 9.225499 8.337954 7.698479 33 H 8.978843 10.029904 10.219520 9.387469 8.259666 34 H 5.154782 6.032426 5.850374 4.711612 3.528608 35 H 6.801296 8.063396 8.378332 7.512413 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291195 9.093160 8.715180 7.431274 6.435701 42 H 11.895518 12.902290 12.741568 11.536105 10.405668 43 H 10.987075 12.146547 12.256960 11.219073 9.957275 44 H 6.704992 7.876267 8.210071 7.452365 6.204482 45 H 5.303677 6.351529 6.569749 5.802754 4.636800 46 H 6.366109 7.340951 7.213151 6.059852 4.840171 47 H 6.751259 7.895268 8.042096 7.079185 5.778743 48 H 7.782358 8.869576 8.853189 7.735880 6.466292 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153518 5.153268 5.736277 6.288640 6.283311 33 H 3.376220 4.281175 4.708261 4.423101 3.540901 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235173 8.258832 9.530385 9.937287 9.110479 37 H 8.322762 9.153658 10.512744 11.131981 10.466604 38 H 10.034772 10.649462 12.031923 12.830858 12.333496 39 H 8.112818 8.187442 9.485105 10.598494 10.547794 40 H 5.856740 6.111279 7.459378 8.456320 8.280014 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125043 5.452247 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739189 0.000000 33 H 2.919805 4.151888 0.000000 34 H 4.416841 5.368465 5.232419 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760875 9.333905 8.027177 5.261091 5.198826 37 H 9.092226 9.379473 9.047695 5.700475 6.826214 38 H 10.981848 10.316900 10.832710 7.061355 8.935766 39 H 9.387672 8.350559 9.762187 4.972655 8.039955 40 H 7.076344 7.173839 7.733750 2.705624 5.586094 41 H 3.358089 5.071143 4.978605 3.152769 4.414233 42 H 3.376666 6.974653 5.196607 6.903840 5.945103 43 H 2.129151 6.963918 3.774037 6.532880 4.527394 44 H 2.968442 5.152021 2.547920 3.531936 2.452934 45 H 4.131426 4.675691 3.710347 2.390070 3.254257 46 H 4.352828 7.437202 6.381835 2.560848 3.053911 47 H 4.501096 8.582601 6.690333 3.847679 2.510263 48 H 3.199826 7.603757 5.766089 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846329 10.142948 7.364179 5.437894 42 H 10.992448 12.210102 13.901698 11.580878 9.477874 43 H 9.605449 11.090982 13.059175 11.496344 9.191071 44 H 5.524087 6.711345 8.681662 7.993109 5.787333 45 H 4.824047 5.490429 7.199770 6.328507 4.282898 46 H 5.802483 6.807019 8.362264 6.283834 3.965538 47 H 5.430545 6.941652 8.820984 7.491657 5.123263 48 H 6.718711 8.074664 9.859141 7.989104 5.622491 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711628 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374902 6.438152 6.187992 4.650570 4.327994 47 H 4.723719 6.817597 6.074912 4.769187 4.904307 48 H 3.318258 5.105216 4.706134 4.427608 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190078953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791651877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000004 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000058 0.000003769 0.000001176 2 9 0.000002231 0.000003265 0.000001483 3 9 -0.000001368 -0.000001119 -0.000000677 4 8 -0.000000706 -0.000000817 -0.000000418 5 7 0.000003490 -0.000000776 0.000000274 6 7 0.000003212 -0.000002553 -0.000000091 7 7 0.000005304 -0.000002003 0.000000404 8 7 -0.000001155 0.000000801 0.000000029 9 7 -0.000003097 -0.000005872 -0.000002473 10 6 0.000004392 -0.000003337 -0.000000176 11 6 0.000004489 -0.000000439 0.000000921 12 6 0.000002155 0.000000329 0.000000562 13 6 0.000000325 0.000000685 0.000000208 14 6 -0.000000753 0.000002285 0.000000609 15 6 -0.000002625 0.000002583 0.000000296 16 6 -0.000000560 0.000002172 0.000000534 17 6 -0.000000408 0.000002546 0.000000726 18 6 -0.000000963 0.000000921 0.000000093 19 6 -0.000002847 -0.000004663 -0.000002191 20 6 -0.000001393 -0.000000515 -0.000000458 21 6 -0.000000984 -0.000000545 -0.000000372 22 6 -0.000001289 -0.000001961 -0.000000930 23 6 -0.000002303 -0.000003292 -0.000001507 24 6 -0.000002704 -0.000003330 -0.000001448 25 6 -0.000002300 -0.000001899 -0.000001045 26 6 0.000000325 0.000000891 0.000000351 27 6 -0.000000580 -0.000000211 -0.000000223 28 6 -0.000000585 -0.000000014 0.000000022 29 6 0.000000417 0.000001294 0.000000461 30 6 0.000001365 0.000002393 0.000000998 31 6 0.000001296 0.000002156 0.000001024 32 1 0.000004641 -0.000004612 -0.000000542 33 1 0.000004867 0.000000729 0.000001242 34 1 -0.000000890 -0.000000841 -0.000000421 35 1 0.000000025 0.000003476 0.000001114 36 1 -0.000000228 0.000003039 0.000000917 37 1 -0.000000321 0.000000543 0.000000117 38 1 -0.000001099 -0.000001888 -0.000000849 39 1 -0.000003418 -0.000004368 -0.000002088 40 1 -0.000002613 -0.000001912 -0.000001156 41 1 -0.000001320 -0.000001264 -0.000000692 42 1 0.000000416 0.000001417 0.000000541 43 1 0.000002108 0.000003432 0.000001520 44 1 0.000002848 0.000001676 0.000001096 45 1 0.000002116 -0.000000011 0.000000437 46 1 -0.000003386 0.000001400 -0.000000239 47 1 -0.000003354 0.000003677 0.000000494 48 1 -0.000002718 0.000002765 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000038 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= -3.05D-11 DEPred=-1.29D-12 R= 2.36D+01 Trust test= 2.36D+01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.63980612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22899 0.00000 0.00000 -0.00002 -0.00002 1.22896 D6 -0.86698 -0.00000 0.00000 -0.00002 -0.00002 -0.86700 D7 -2.94914 0.00000 0.00000 -0.00002 -0.00002 -2.94916 D8 0.00639 -0.00000 0.00000 -0.00001 -0.00001 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00001 0.00001 -0.00825 D11 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 -0.00001 -0.00001 0.08102 D14 -1.35972 0.00000 0.00000 0.00003 0.00003 -1.35969 D15 2.78516 0.00000 0.00000 0.00003 0.00003 2.78519 D16 0.73743 0.00000 0.00000 0.00003 0.00003 0.73746 D17 1.69607 0.00000 0.00000 0.00003 0.00003 1.69610 D18 -0.44223 0.00000 0.00000 0.00004 0.00004 -0.44220 D19 -2.48996 0.00000 0.00000 0.00004 0.00004 -2.48992 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D26 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D27 -3.13911 0.00000 0.00000 0.00001 0.00001 -3.13910 D28 0.01037 0.00000 0.00000 0.00000 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3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.12248 0.00000 0.00000 -0.00000 -0.00000 -3.12249 D88 0.01157 -0.00000 0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.915824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901580 8.100648 6.703098 2 9 0 -1.707125 11.025996 3.033218 3 9 0 2.316886 9.183279 -0.078983 4 8 0 1.179262 8.317513 4.484298 5 7 0 1.080595 11.284198 4.983507 6 7 0 2.361994 11.070258 5.345087 7 7 0 2.167773 13.017900 4.215791 8 7 0 -0.478476 7.325601 6.511441 9 7 0 3.572294 4.011985 12.032618 10 6 0 2.969835 12.136974 4.863554 11 6 0 0.986160 12.441971 4.309082 12 6 0 0.046461 10.312750 5.238652 13 6 0 0.063909 9.133620 4.236205 14 6 0 -1.255969 8.316075 4.393500 15 6 0 -1.256788 7.085943 3.485346 16 6 0 -1.425140 7.892684 5.822006 17 6 0 -2.169926 7.374424 8.070342 18 6 0 -0.876127 7.028274 7.795043 19 6 0 2.818163 4.523580 11.316153 20 6 0 0.069863 6.386681 8.713200 21 6 0 -0.204479 6.282018 10.080693 22 6 0 0.690276 5.670393 10.936741 23 6 0 1.888764 5.153220 10.434679 24 6 0 2.176292 5.255982 9.071155 25 6 0 1.271788 5.867321 8.223131 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219458 9.178802 1.991240 28 6 0 1.313079 9.636226 0.689984 29 6 0 0.414733 10.538085 0.151308 30 6 0 -0.614913 11.000289 0.959079 31 6 0 -0.705581 10.541020 2.257572 32 1 0 4.028957 12.287394 4.991088 33 1 0 0.050767 12.814654 3.926108 34 1 0 1.005182 7.864172 5.326163 35 1 0 -2.084650 8.969955 4.122711 36 1 0 -2.727102 7.230687 8.979658 37 1 0 -1.118525 6.693047 10.485060 38 1 0 0.472149 5.595895 11.992043 39 1 0 3.102251 4.855787 8.684567 40 1 0 1.487744 5.941868 7.167893 41 1 0 1.940012 8.476296 2.378047 42 1 0 0.523883 10.870691 -0.869985 43 1 0 -1.342554 11.711167 0.596757 44 1 0 -0.908148 10.830477 5.204917 45 1 0 0.196317 9.918706 6.241035 46 1 0 -0.403661 6.452330 3.719956 47 1 0 -2.170113 6.510817 3.625965 48 1 0 -1.192614 7.383759 2.440334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842768 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781975 0.000000 5 N 5.380492 3.411990 5.618815 3.010011 0.000000 6 N 6.194189 4.680217 5.743106 3.117277 1.348515 7 N 7.487616 4.514531 5.759483 4.810705 2.185649 8 N 2.551247 5.224991 7.395858 2.800231 4.520595 9 N 9.329093 12.572104 13.229105 9.013395 10.429938 10 C 7.358625 5.143769 5.794768 4.235360 2.076257 11 C 6.300231 3.299485 5.625391 4.132692 1.343207 12 C 3.965973 2.906497 5.891331 2.415214 1.441612 13 C 3.993334 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436924 3.823270 15 C 3.753517 3.991396 5.465749 2.906718 5.033209 16 C 1.731891 4.204105 7.105637 2.958522 4.299321 17 C 1.712331 6.238652 9.477075 4.996618 5.948174 18 C 2.538659 6.272744 8.765823 4.104605 5.463184 19 C 8.172585 11.461529 12.321250 7.984620 9.424834 20 C 3.975885 7.546067 9.495923 4.779381 6.238418 21 C 4.689340 8.627292 10.862487 6.113723 7.256344 22 C 6.060635 9.843561 11.676147 6.991450 8.191957 23 C 6.749772 10.109478 11.267731 6.776664 8.243622 24 C 6.283677 9.210357 9.958336 5.604132 7.365379 25 C 4.971444 7.900700 9.000718 4.471115 6.314609 26 C 5.202110 2.364523 3.614915 2.348164 2.873058 27 C 6.351927 3.614241 2.343116 2.637949 3.661370 28 C 7.501925 4.067412 1.343168 4.019171 4.604801 29 C 7.737246 3.611890 2.346640 4.928514 4.934592 30 C 6.828654 2.344278 3.602020 4.779490 4.376228 31 C 5.526349 1.356436 4.054412 3.668096 3.342672 32 H 8.275999 6.190882 6.186465 4.912999 3.114369 33 H 6.216902 2.662092 5.861991 4.670049 2.126248 34 H 4.149055 4.755138 5.716311 0.971883 3.437976 35 H 2.842792 2.357292 6.088782 3.348066 4.014407 36 H 2.443358 7.127753 10.550517 6.053852 6.848265 37 H 4.411787 8.640072 11.384301 6.627809 7.495457 38 H 6.754907 10.700269 12.727217 8.017071 9.046909 39 H 7.106428 9.650871 9.805294 5.772667 7.688264 40 H 4.913504 7.290479 7.981944 3.597294 5.786000 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967964 5.894428 43 H 7.263182 2.557091 4.498704 5.743642 5.029665 44 H 3.697334 2.322255 6.405755 3.345379 2.051825 45 H 3.621574 3.890921 6.706735 2.572183 2.056184 46 H 4.225598 4.805107 5.412153 2.562962 5.210233 47 H 3.539966 4.577396 6.403269 3.901179 5.932554 48 H 4.648188 3.725872 4.679938 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683929 0.000000 9 N 9.798321 12.007579 7.607377 0.000000 10 C 1.318799 1.356072 6.144567 10.852367 0.000000 11 C 2.201777 1.317803 5.759582 11.722019 2.082169 12 C 2.438614 3.586648 3.289165 9.914086 3.466210 13 C 3.203338 4.417497 2.956317 9.966140 4.225886 14 C 4.645503 5.818998 2.463982 10.009667 5.716436 15 C 5.694645 6.888343 3.133760 10.287133 6.728798 16 C 4.966569 6.461949 1.301182 8.865995 6.184532 17 C 6.451705 8.094567 2.300774 7.744592 7.706006 18 C 5.729340 7.612620 1.376286 6.844230 7.034477 19 C 8.872468 11.090158 6.465633 1.159209 9.981123 20 C 6.207571 8.282570 2.455604 5.378172 7.503032 21 C 7.206940 9.241036 3.728767 4.819448 8.460220 22 C 7.951086 10.066778 4.867133 3.501041 9.159513 23 C 7.819157 10.030234 5.070983 2.586522 8.998832 24 C 6.908246 9.155435 4.228860 3.502372 8.104423 25 C 6.045018 8.245747 2.849543 4.821491 7.312912 26 C 3.636306 4.166635 4.412747 11.318212 4.269667 27 C 4.016377 4.537246 5.171997 11.535211 4.479374 28 C 4.982635 4.959590 6.514447 12.860461 5.139773 29 C 5.572286 5.073722 7.181167 13.918538 5.593769 30 C 5.301315 4.735004 6.659629 13.747449 5.421014 31 C 4.384388 4.269158 5.337218 12.509198 4.779842 32 H 2.094159 2.144465 6.873705 10.875388 1.077325 33 H 3.224622 2.146377 6.090463 12.474118 3.139906 34 H 3.481420 5.398653 1.973876 8.148984 4.725538 35 H 5.067358 5.871764 3.315075 10.915544 6.010548 36 H 7.338345 8.952433 3.340273 7.704739 8.571410 37 H 7.595610 9.492483 4.074241 5.620214 8.829064 38 H 8.816018 10.882618 5.825167 3.481568 9.991972 39 H 7.093641 9.352181 4.862516 3.484593 8.223950 40 H 5.512469 7.697244 2.492322 5.633413 6.773914 41 H 3.963589 4.904625 4.925255 10.761280 4.543000 42 H 6.484258 5.760034 8.249717 14.926882 6.360788 43 H 6.056491 5.208392 7.413724 14.635984 6.081412 44 H 3.281915 3.901855 3.765073 10.638782 4.106363 45 H 2.611312 4.194431 2.693076 8.934708 3.809275 46 H 5.622736 7.068581 2.925848 9.532252 6.708463 47 H 6.654613 7.842657 3.442598 10.482901 7.720385 48 H 5.887537 6.796174 4.133677 11.228762 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435264 1.547756 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864844 3.896771 2.549709 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056060 4.643770 4.773406 3.903997 4.683934 18 C 6.702846 4.263107 4.240457 3.656939 4.326859 19 C 10.731085 8.839278 8.886171 8.882831 9.191978 20 C 7.543367 5.242809 5.252541 4.913268 5.438697 21 C 8.524912 6.305167 6.508587 6.130839 6.726979 22 C 9.479856 7.377953 7.568584 7.321305 7.830589 23 C 9.563656 7.550730 7.589121 7.509250 7.869126 24 C 8.702424 6.692919 6.547899 6.559348 6.807060 25 C 7.656852 5.492757 5.293701 5.201157 5.506846 26 C 3.283864 2.527461 1.516873 2.516005 3.004835 27 C 4.009375 3.634205 2.525313 3.555684 3.569903 28 C 4.590964 4.769946 3.793247 4.696684 4.574080 29 C 4.608513 5.105631 4.333819 5.071959 5.082035 30 C 3.983014 4.384617 3.832076 4.405815 4.702779 31 C 3.268684 3.082939 2.547131 3.132969 3.707940 32 H 3.122121 4.452054 5.122279 6.637690 7.567130 33 H 1.077275 2.825299 3.694095 4.707783 5.892546 34 H 4.689462 2.631034 1.919766 2.487344 3.018403 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922125 5.584522 5.823336 4.937119 5.689485 37 H 8.696121 6.479524 6.811955 6.305570 7.012095 38 H 10.303438 8.248528 8.534353 8.253703 8.807574 39 H 9.009600 7.140772 6.878902 7.027156 7.141898 40 H 7.118688 4.990378 4.561730 4.567502 4.733129 41 H 4.512794 3.891165 2.721138 3.781801 3.657694 42 H 5.431883 6.152615 5.413148 6.115408 6.038544 43 H 4.442786 5.043027 4.676267 5.094056 5.453806 44 H 2.643451 1.086488 2.182342 2.664881 4.135215 45 H 3.274623 1.087427 2.157135 2.844459 4.210687 46 H 6.176930 4.172756 2.770281 2.157229 1.088271 47 H 6.753317 4.687073 3.498907 2.164192 1.088442 48 H 5.815907 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708750 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709945 1.398043 26 C 3.835227 6.192208 5.724859 10.265297 6.738288 27 C 4.829365 7.190215 6.534552 10.544238 7.369006 28 C 6.072514 8.468575 7.878825 11.887804 8.745119 29 C 6.522277 8.910686 8.509511 12.907537 9.521506 30 C 5.827670 8.132345 7.910470 12.688685 9.048794 31 C 4.498515 6.779376 6.559882 11.431721 7.715891 32 H 7.053444 8.487946 7.718831 10.087085 8.021655 33 H 5.477090 7.190428 7.022106 11.446097 8.014702 34 H 2.480552 4.225126 3.214563 7.094113 3.811800 35 H 2.117326 4.258730 4.326277 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720401 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850331 7.106894 6.274651 9.812485 6.928067 42 H 7.579575 9.970454 9.581592 13.930237 10.590085 43 H 6.472315 8.680229 8.600137 13.560178 9.809267 44 H 3.046097 4.663373 4.600709 9.539892 5.745596 45 H 2.628588 3.926684 3.452488 7.857371 4.313096 46 H 2.745296 4.784956 4.142615 8.473631 5.016075 47 H 2.699470 4.527506 4.395836 9.379286 5.559934 48 H 3.427649 5.714212 5.375819 10.151212 6.475867 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382391 0.000000 26 C 8.015843 9.055606 9.005370 7.893678 6.682482 27 C 8.709662 9.623459 9.377896 8.150414 7.057274 28 C 10.086581 11.005078 10.741873 9.496089 8.423459 29 C 10.820823 11.836212 11.701165 10.515102 9.365090 30 C 10.277859 11.387056 11.412432 10.324421 9.092495 31 C 8.921403 10.049846 10.130355 9.091850 7.832072 32 H 8.938154 9.501699 9.225484 8.337870 7.698404 33 H 8.978830 10.029876 10.219457 9.387379 8.259585 34 H 5.154809 6.032448 5.850378 4.711594 3.528586 35 H 6.801294 8.063394 8.378331 7.512411 6.140478 36 H 2.911336 4.235937 5.266799 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291228 9.093195 8.715204 7.431282 6.435704 42 H 11.895536 12.902309 12.741578 11.536103 10.405664 43 H 10.987080 12.146548 12.256949 11.219051 9.957254 44 H 6.704985 7.876245 8.210017 7.452286 6.204407 45 H 5.303689 6.351521 6.569695 5.802662 4.636709 46 H 6.366133 7.340988 7.213210 6.059929 4.840243 47 H 6.751266 7.895289 8.042148 7.079262 5.778816 48 H 7.782373 8.869601 8.853233 7.735939 6.466344 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711267 2.385678 1.380301 32 H 5.153483 5.153224 5.736216 6.288574 6.283252 33 H 3.376265 4.281235 4.708325 4.423161 3.540947 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235183 8.258842 9.530392 9.937292 9.110484 37 H 8.322792 9.153694 10.512778 11.132009 10.466626 38 H 10.034793 10.649495 12.031956 12.830882 12.333510 39 H 8.112788 8.187429 9.485098 10.598479 10.547766 40 H 5.856705 6.111256 7.459363 8.456301 8.279985 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171527 5.232061 4.259338 45 H 3.444131 4.433399 5.669313 6.125039 5.452244 46 H 3.359963 3.613396 4.718594 5.486203 5.324566 47 H 3.996695 4.612988 5.524562 5.913845 5.448512 48 H 2.664250 3.040058 3.796818 4.215801 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739144 0.000000 33 H 2.919843 4.151888 0.000000 34 H 4.416840 5.368462 5.232431 0.000000 35 H 2.801575 7.009684 4.402314 3.495442 0.000000 36 H 7.760882 9.333987 8.027179 5.261110 5.198820 37 H 9.092248 9.379606 9.047716 5.700517 6.826214 38 H 10.981859 10.316996 10.832698 7.061385 8.935764 39 H 9.387637 8.350410 9.762071 4.972620 8.039953 40 H 7.076307 7.173698 7.733644 2.705566 5.586094 41 H 3.358089 5.071109 4.978664 3.152775 4.414234 42 H 3.376667 6.974580 5.196666 6.903843 5.945104 43 H 2.129151 6.963857 3.774070 6.532879 4.527395 44 H 2.968444 5.152022 2.547907 3.531925 2.452930 45 H 4.131424 4.675701 3.710334 2.390056 3.254264 46 H 4.352828 7.437194 6.381863 2.560866 3.053911 47 H 4.501099 8.582591 6.690348 3.847693 2.510264 48 H 3.199828 7.603734 5.766119 3.659113 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267777 0.000000 38 H 4.688519 2.450506 0.000000 39 H 6.301475 4.942898 4.290057 0.000000 40 H 4.765341 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846372 10.142990 7.364175 5.437876 42 H 10.992452 12.210129 13.901723 11.580868 9.477858 43 H 9.605452 11.090999 13.059182 11.496312 9.191040 44 H 5.524106 6.711371 8.681656 7.993008 5.787233 45 H 4.824094 5.490486 7.199783 6.328385 4.282767 46 H 5.802472 6.807026 8.362292 6.283926 3.965634 47 H 5.430514 6.941631 8.820991 7.491755 5.123366 48 H 6.718693 8.074663 9.859159 7.989177 5.622560 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374902 6.438153 6.187993 4.650568 4.327999 47 H 4.723721 6.817601 6.074915 4.769183 4.904314 48 H 3.318262 5.105219 4.706136 4.427606 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191250228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792823205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000025 -0.000024 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 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 0.000000044 0.000004083 0.000001357 2 9 0.000002181 0.000003254 0.000001528 3 9 -0.000001610 -0.000001034 -0.000000511 4 8 -0.000000498 -0.000000831 -0.000000350 5 7 0.000002938 -0.000001029 0.000001019 6 7 0.000003315 -0.000002711 -0.000000618 7 7 0.000005106 -0.000002103 0.000000657 8 7 -0.000000945 0.000000782 -0.000000039 9 7 -0.000003082 -0.000005905 -0.000002545 10 6 0.000004397 -0.000002870 0.000000004 11 6 0.000004838 -0.000000864 0.000000063 12 6 0.000002376 0.000000776 0.000000690 13 6 0.000000140 0.000000528 0.000000484 14 6 -0.000000538 0.000002488 0.000000573 15 6 -0.000002792 0.000002502 0.000000195 16 6 -0.000001005 0.000002044 0.000000628 17 6 -0.000000504 0.000002416 0.000000731 18 6 -0.000000962 0.000001074 0.000000106 19 6 -0.000002794 -0.000004678 -0.000001984 20 6 -0.000001504 -0.000000497 -0.000000415 21 6 -0.000001006 -0.000000485 -0.000000224 22 6 -0.000001698 -0.000001771 -0.000000858 23 6 -0.000002090 -0.000003407 -0.000001480 24 6 -0.000002801 -0.000003234 -0.000001846 25 6 -0.000002089 -0.000002057 -0.000001168 26 6 0.000000456 0.000000821 0.000000334 27 6 -0.000000558 -0.000000321 -0.000000100 28 6 -0.000000294 -0.000000035 -0.000000517 29 6 0.000000442 0.000001254 0.000000594 30 6 0.000001261 0.000002447 0.000001134 31 6 0.000001179 0.000002259 0.000000708 32 1 0.000004658 -0.000004673 -0.000000494 33 1 0.000004926 0.000000921 0.000001265 34 1 -0.000000952 -0.000000799 -0.000000516 35 1 0.000000027 0.000003402 0.000001074 36 1 -0.000000219 0.000002925 0.000000911 37 1 -0.000000250 0.000000547 0.000000110 38 1 -0.000001106 -0.000001881 -0.000000765 39 1 -0.000003338 -0.000004424 -0.000002111 40 1 -0.000002615 -0.000001939 -0.000001140 41 1 -0.000001362 -0.000001223 -0.000000600 42 1 0.000000462 0.000001402 0.000000508 43 1 0.000002106 0.000003418 0.000001532 44 1 0.000002857 0.000001639 0.000001158 45 1 0.000002105 -0.000000105 0.000000392 46 1 -0.000003306 0.000001411 -0.000000231 47 1 -0.000003256 0.000003778 0.000000517 48 1 -0.000002645 0.000002704 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005905 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000080 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= 6.73D-11 DEPred=-2.92D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.07230880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46878 0.53122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.857327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100682 6.703112 2 9 0 -1.707137 11.025983 3.033201 3 9 0 2.316903 9.183278 -0.078970 4 8 0 1.179267 8.317534 4.484313 5 7 0 1.080577 11.284215 4.983508 6 7 0 2.361970 11.070289 5.345118 7 7 0 2.167759 13.017911 4.215785 8 7 0 -0.478477 7.325598 6.511441 9 7 0 3.572288 4.011939 12.032593 10 6 0 2.969814 12.137003 4.863580 11 6 0 0.986149 12.441974 4.309060 12 6 0 0.046445 10.312764 5.238649 13 6 0 0.063907 9.133630 4.236209 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256769 7.085937 3.485355 16 6 0 -1.425138 7.892691 5.822010 17 6 0 -2.169914 7.374453 8.070355 18 6 0 -0.876122 7.028284 7.795047 19 6 0 2.818158 4.523545 11.316134 20 6 0 0.069866 6.386680 8.713199 21 6 0 -0.204458 6.282044 10.080698 22 6 0 0.690294 5.670407 10.936741 23 6 0 1.888761 5.153196 10.434667 24 6 0 2.176271 5.255932 9.071136 25 6 0 1.271770 5.867282 8.223118 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219467 9.178806 1.991249 28 6 0 1.313090 9.636222 0.689990 29 6 0 0.414739 10.538070 0.151304 30 6 0 -0.614915 11.000272 0.959067 31 6 0 -0.705585 10.541011 2.257563 32 1 0 4.028932 12.287433 4.991135 33 1 0 0.050761 12.814645 3.926061 34 1 0 1.005182 7.864187 5.326173 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727086 7.230725 8.979674 37 1 0 -1.118486 6.693104 10.485073 38 1 0 0.472182 5.595930 11.992046 39 1 0 3.102213 4.855708 8.684540 40 1 0 1.487710 5.941809 7.167875 41 1 0 1.940024 8.476308 2.378064 42 1 0 0.523891 10.870670 -0.869991 43 1 0 -1.342559 11.711141 0.596737 44 1 0 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6.238650 9.477071 4.996610 5.948156 18 C 2.538659 6.272748 8.765817 4.104600 5.463183 19 C 8.172584 11.461544 12.321233 7.984616 9.424861 20 C 3.975885 7.546075 9.495913 4.779377 6.238428 21 C 4.689342 8.627295 10.862471 6.113709 7.256333 22 C 6.060636 9.843567 11.676129 6.991437 8.191955 23 C 6.749772 10.109491 11.267716 6.776660 8.243644 24 C 6.283676 9.210376 9.958327 5.604139 7.365422 25 C 4.971442 7.900717 9.000711 4.471125 6.314649 26 C 5.202103 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934599 30 C 6.828649 2.344278 3.602020 4.779490 4.376236 31 C 5.526342 1.356437 4.054412 3.668097 3.342680 32 H 8.275962 6.190900 6.186500 4.912999 3.114369 33 H 6.216889 2.662089 5.861953 4.670030 2.126249 34 H 4.149046 4.755140 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127751 10.550513 6.053843 6.848242 37 H 4.411789 8.640067 11.384282 6.627787 7.495425 38 H 6.754909 10.700272 12.727195 8.017054 9.046896 39 H 7.106426 9.650895 9.805288 5.772683 7.688325 40 H 4.913501 7.290501 7.981945 3.597320 5.786062 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894435 43 H 7.263177 2.557091 4.498704 5.743642 5.029674 44 H 3.697310 2.322255 6.405755 3.345379 2.051825 45 H 3.621539 3.890921 6.706738 2.572183 2.056183 46 H 4.225614 4.805106 5.412151 2.562962 5.210230 47 H 3.539995 4.577395 6.403266 3.901180 5.932553 48 H 4.648205 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683937 0.000000 9 N 9.798341 12.007610 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852390 0.000000 11 C 2.201777 1.317803 5.759593 11.722055 2.082169 12 C 2.438614 3.586648 3.289179 9.914113 3.466210 13 C 3.203346 4.417493 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694651 6.888340 3.133747 10.287105 6.728802 16 C 4.966563 6.461946 1.301183 8.865993 6.184527 17 C 6.451674 8.094550 2.300774 7.744592 7.705978 18 C 5.729328 7.612618 1.376286 6.844229 7.034468 19 C 8.872486 11.090186 6.465631 1.159209 9.981142 20 C 6.207569 8.282579 2.455603 5.378172 7.503032 21 C 7.206911 9.241024 3.728765 4.819448 8.460193 22 C 7.951067 10.066775 4.867131 3.501042 9.159495 23 C 7.819170 10.030257 5.070981 2.586522 8.998846 24 C 6.908289 9.155481 4.228859 3.502371 8.104467 25 C 6.045057 8.245788 2.849542 4.821491 7.312951 26 C 3.636324 4.166633 4.412748 11.318212 4.269680 27 C 4.016399 4.537239 5.171994 11.535201 4.479390 28 C 4.982661 4.959587 6.514444 12.860450 5.139795 29 C 5.572313 5.073725 7.181166 13.918532 5.593795 30 C 5.301338 4.735013 6.659631 13.747451 5.421039 31 C 4.384408 4.269165 5.337221 12.509204 4.779862 32 H 2.094159 2.144465 6.873708 10.875406 1.077325 33 H 3.224622 2.146377 6.090478 12.474159 3.139906 34 H 3.481426 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338307 8.952411 3.340273 7.704739 8.571375 37 H 7.595556 9.492448 4.074238 5.620215 8.829011 38 H 8.815984 10.882602 5.825165 3.481569 9.991939 39 H 7.093710 9.352247 4.862516 3.484591 8.224021 40 H 5.512539 7.697306 2.492322 5.633413 6.773982 41 H 3.963608 4.904613 4.925249 10.761264 4.543010 42 H 6.484285 5.760039 8.249715 14.926874 6.360815 43 H 6.056514 5.208406 7.413727 14.635991 6.081437 44 H 3.281914 3.901858 3.765091 10.638815 4.106363 45 H 2.611306 4.194431 2.693092 8.934741 3.809271 46 H 5.622740 7.068573 2.925829 9.532215 6.708464 47 H 6.654617 7.842655 3.442582 10.482866 7.720388 48 H 5.887548 6.796171 4.133665 11.228732 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435255 1.547756 0.000000 14 C 4.696515 2.529291 1.560513 0.000000 15 C 5.864836 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056050 4.643757 4.773399 3.903998 4.683940 18 C 6.702850 4.263110 4.240455 3.656938 4.326853 19 C 10.731117 8.839303 8.886176 8.882826 9.191952 20 C 7.543382 5.242822 5.252543 4.913265 5.438682 21 C 8.524910 6.305164 6.508580 6.130836 6.726972 22 C 9.479863 7.377958 7.568579 7.321301 7.830576 23 C 9.563684 7.550753 7.589125 7.509246 7.869102 24 C 8.702469 6.692957 6.547911 6.559343 6.807028 25 C 7.656893 5.492795 5.293714 5.201153 5.506816 26 C 3.283852 2.527462 1.516873 2.516005 3.004834 27 C 4.009358 3.634206 2.525313 3.555684 3.569901 28 C 4.590947 4.769947 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567136 33 H 1.077275 2.825299 3.694082 4.707778 5.892534 34 H 4.689458 2.631039 1.919767 2.487341 3.018394 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922113 5.584506 5.823328 4.937120 5.689494 37 H 8.696099 6.479504 6.811940 6.305567 7.012096 38 H 10.303435 8.248524 8.534344 8.253700 8.807564 39 H 9.009661 7.140823 6.878922 7.027152 7.141860 40 H 7.118745 4.990432 4.561754 4.567498 4.733091 41 H 4.512774 3.891165 2.721138 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182342 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176919 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265298 6.738288 27 C 4.829364 7.190210 6.534547 10.544229 7.369000 28 C 6.072513 8.468571 7.878821 11.887794 8.745113 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132342 7.910470 12.688688 9.048796 31 C 4.498515 6.779373 6.559883 11.431727 7.715894 32 H 7.053438 8.487912 7.718816 10.087098 8.021649 33 H 5.477092 7.190429 7.022118 11.446136 8.014724 34 H 2.480549 4.225116 3.214557 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970451 9.581589 13.930230 10.590082 43 H 6.472315 8.680227 8.600139 13.560184 9.809271 44 H 3.046100 4.663366 4.600719 9.539924 5.745615 45 H 2.628582 3.926663 3.452490 7.857403 4.313111 46 H 2.745295 4.784960 4.142605 8.473596 5.016054 47 H 2.699471 4.527518 4.395830 9.379254 5.559917 48 H 3.427649 5.714219 5.375814 10.151185 6.475853 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055599 9.005371 7.893685 6.682490 27 C 8.709649 9.623446 9.377888 8.150413 7.057275 28 C 10.086568 11.005065 10.741864 9.496085 8.423458 29 C 10.820815 11.836204 11.701160 10.515103 9.365092 30 C 10.277854 11.387053 11.412434 10.324428 9.092502 31 C 8.921400 10.049845 10.130361 9.091861 7.832083 32 H 8.938117 9.501671 9.225492 8.337911 7.698441 33 H 8.978841 10.029894 10.219491 9.387425 8.259626 34 H 5.154795 6.032436 5.850375 4.711602 3.528596 35 H 6.801296 8.063396 8.378331 7.512412 6.140478 36 H 2.911340 4.235940 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291211 9.093176 8.715191 7.431276 6.435701 42 H 11.895527 12.902299 12.741572 11.536102 10.405664 43 H 10.987078 12.146548 12.256955 11.219062 9.957264 44 H 6.704991 7.876258 8.210045 7.452326 6.204445 45 H 5.303685 6.351527 6.569723 5.802709 4.636756 46 H 6.366119 7.340967 7.213178 6.059888 4.840204 47 H 6.751260 7.895276 8.042119 7.079220 5.778777 48 H 7.782364 8.869587 8.853209 7.735907 6.466316 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153502 5.153248 5.736249 6.288610 6.283284 33 H 3.376240 4.281202 4.708290 4.423128 3.540921 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937289 9.110482 37 H 8.322778 9.153676 10.512762 11.131996 10.466617 38 H 10.034783 10.649478 12.031939 12.830870 12.333504 39 H 8.112801 8.187433 9.485099 10.598485 10.547778 40 H 5.856721 6.111265 7.459368 8.456309 8.279998 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448511 48 H 2.664249 3.040056 3.796815 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739168 0.000000 33 H 2.919822 4.151888 0.000000 34 H 4.416840 5.368465 5.232425 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760879 9.333944 8.027180 5.261100 5.198824 37 H 9.092239 9.379541 9.047710 5.700496 6.826215 38 H 10.981855 10.316949 10.832709 7.061370 8.935766 39 H 9.387653 8.350484 9.762129 4.972636 8.039953 40 H 7.076325 7.173768 7.733697 2.705594 5.586093 41 H 3.358089 5.071128 4.978632 3.152772 4.414233 42 H 3.376667 6.974619 5.196633 6.903842 5.945103 43 H 2.129151 6.963890 3.774051 6.532880 4.527394 44 H 2.968443 5.152021 2.547915 3.531931 2.452932 45 H 4.131425 4.675695 3.710342 2.390063 3.254261 46 H 4.352828 7.437198 6.381847 2.560855 3.053911 47 H 4.501098 8.582597 6.690340 3.847685 2.510264 48 H 3.199827 7.603747 5.766102 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267787 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180138 8.846350 10.142968 7.364175 5.437882 42 H 10.992450 12.210116 13.901711 11.580871 9.477864 43 H 9.605451 11.090992 13.059180 11.496327 9.191054 44 H 5.524097 6.711360 8.681662 7.993059 5.787283 45 H 4.824070 5.490460 7.199779 6.328447 4.282833 46 H 5.802478 6.807021 8.362276 6.283877 3.965583 47 H 5.430530 6.941640 8.820986 7.491703 5.123312 48 H 6.718702 8.074663 9.859149 7.989138 5.622523 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327996 47 H 4.723719 6.817599 6.074914 4.769185 4.904310 48 H 3.318259 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190834045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792406981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000017 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 0.000000021 0.000003830 0.000001223 2 9 0.000002248 0.000003244 0.000001473 3 9 -0.000001418 -0.000001103 -0.000000649 4 8 -0.000000645 -0.000000827 -0.000000390 5 7 0.000003333 -0.000000794 0.000000457 6 7 0.000003187 -0.000002616 -0.000000224 7 7 0.000005194 -0.000002014 0.000000482 8 7 -0.000001044 0.000000803 -0.000000040 9 7 -0.000003065 -0.000005896 -0.000002462 10 6 0.000004433 -0.000003208 -0.000000156 11 6 0.000004593 -0.000000612 0.000000716 12 6 0.000002277 0.000000494 0.000000594 13 6 0.000000239 0.000000619 0.000000235 14 6 -0.000000691 0.000002359 0.000000616 15 6 -0.000002688 0.000002567 0.000000272 16 6 -0.000000765 0.000002181 0.000000524 17 6 -0.000000470 0.000002541 0.000000710 18 6 -0.000000980 0.000000933 0.000000176 19 6 -0.000002925 -0.000004606 -0.000002227 20 6 -0.000001422 -0.000000515 -0.000000423 21 6 -0.000000995 -0.000000526 -0.000000329 22 6 -0.000001363 -0.000001929 -0.000000930 23 6 -0.000002202 -0.000003352 -0.000001466 24 6 -0.000002730 -0.000003307 -0.000001498 25 6 -0.000002228 -0.000001947 -0.000001084 26 6 0.000000355 0.000000891 0.000000305 27 6 -0.000000620 -0.000000234 -0.000000129 28 6 -0.000000472 -0.000000043 -0.000000125 29 6 0.000000391 0.000001311 0.000000488 30 6 0.000001302 0.000002411 0.000001098 31 6 0.000001277 0.000002169 0.000000945 32 1 0.000004655 -0.000004632 -0.000000526 33 1 0.000004908 0.000000788 0.000001257 34 1 -0.000000906 -0.000000827 -0.000000448 35 1 0.000000045 0.000003435 0.000001109 36 1 -0.000000215 0.000002994 0.000000915 37 1 -0.000000301 0.000000544 0.000000108 38 1 -0.000001106 -0.000001888 -0.000000832 39 1 -0.000003403 -0.000004377 -0.000002099 40 1 -0.000002617 -0.000001915 -0.000001166 41 1 -0.000001327 -0.000001256 -0.000000668 42 1 0.000000438 0.000001414 0.000000515 43 1 0.000002117 0.000003425 0.000001518 44 1 0.000002844 0.000001665 0.000001119 45 1 0.000002107 -0.000000043 0.000000434 46 1 -0.000003356 0.000001393 -0.000000240 47 1 -0.000003320 0.000003710 0.000000499 48 1 -0.000002690 0.000002744 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005896 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000031 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= 5.00D-12 DEPred=-2.86D-11 R=-1.75D-01 Trust test=-1.75D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.72717271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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-0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000034 0.000004 NO Predicted change in Energy=-1.039538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901581 8.100647 6.703098 2 9 0 -1.707123 11.025998 3.033220 3 9 0 2.316883 9.183276 -0.078985 4 8 0 1.179261 8.317511 4.484298 5 7 0 1.080598 11.284196 4.983506 6 7 0 2.361997 11.070254 5.345083 7 7 0 2.167775 13.017898 4.215790 8 7 0 -0.478477 7.325602 6.511441 9 7 0 3.572296 4.011992 12.032619 10 6 0 2.969838 12.136972 4.863549 11 6 0 0.986162 12.441970 4.309082 12 6 0 0.046463 10.312749 5.238653 13 6 0 0.063909 9.133620 4.236205 14 6 0 -1.255970 8.316076 4.393501 15 6 0 -1.256790 7.085944 3.485346 16 6 0 -1.425141 7.892684 5.822006 17 6 0 -2.169928 7.374421 8.070342 18 6 0 -0.876128 7.028273 7.795043 19 6 0 2.818164 4.523585 11.316154 20 6 0 0.069862 6.386680 8.713200 21 6 0 -0.204484 6.282011 10.080692 22 6 0 0.690271 5.670387 10.936740 23 6 0 1.888764 5.153223 10.434680 24 6 0 2.176296 5.255992 9.071157 25 6 0 1.271792 5.867329 8.223133 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219457 9.178800 1.991239 28 6 0 1.313077 9.636225 0.689984 29 6 0 0.414733 10.538086 0.151309 30 6 0 -0.614912 11.000291 0.959081 31 6 0 -0.705580 10.541022 2.257573 32 1 0 4.028960 12.287391 4.991082 33 1 0 0.050769 12.814655 3.926111 34 1 0 1.005181 7.864170 5.326162 35 1 0 -2.084650 8.969957 4.122712 36 1 0 -2.727105 7.230683 8.979657 37 1 0 -1.118533 6.693033 10.485058 38 1 0 0.472141 5.595883 11.992041 39 1 0 3.102258 4.855804 8.684570 40 1 0 1.487750 5.941881 7.167896 41 1 0 1.940010 8.476293 2.378045 42 1 0 0.523883 10.870692 -0.869984 43 1 0 -1.342552 11.711170 0.596759 44 1 0 -0.908145 10.830476 5.204919 45 1 0 0.196321 9.918705 6.241035 46 1 0 -0.403664 6.452330 3.719956 47 1 0 -2.170115 6.510818 3.625965 48 1 0 -1.192616 7.383760 2.440334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842769 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650095 4.215774 4.781975 0.000000 5 N 5.380495 3.411989 5.618815 3.010011 0.000000 6 N 6.194193 4.680214 5.743103 3.117276 1.348515 7 N 7.487618 4.514529 5.759484 4.810707 2.185649 8 N 2.551247 5.224990 7.395858 2.800231 4.520594 9 N 9.329093 12.572101 13.229104 9.013393 10.429934 10 C 7.358629 5.143767 5.794766 4.235361 2.076258 11 C 6.300233 3.299482 5.625392 4.132693 1.343207 12 C 3.965975 2.906497 5.891331 2.415214 1.441612 13 C 3.993335 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753516 3.991396 5.465748 2.906718 5.033208 16 C 1.731891 4.204105 7.105637 2.958523 4.299321 17 C 1.712331 6.238653 9.477075 4.996619 5.948178 18 C 2.538659 6.272743 8.765824 4.104606 5.463186 19 C 8.172585 11.461526 12.321250 7.984619 9.424831 20 C 3.975885 7.546066 9.495923 4.779381 6.238418 21 C 4.689340 8.627294 10.862489 6.113726 7.256349 22 C 6.060635 9.843561 11.676149 6.991451 8.191960 23 C 6.749772 10.109476 11.267731 6.776663 8.243620 24 C 6.283678 9.210353 9.958335 5.604129 7.365372 25 C 4.971444 7.900696 9.000716 4.471112 6.314602 26 C 5.202111 2.364523 3.614915 2.348164 2.873057 27 C 6.351927 3.614240 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604801 29 C 7.737247 3.611890 2.346640 4.928514 4.934591 30 C 6.828654 2.344278 3.602020 4.779490 4.376226 31 C 5.526349 1.356436 4.054412 3.668096 3.342671 32 H 8.276003 6.190879 6.186462 4.912999 3.114369 33 H 6.216904 2.662091 5.861994 4.670050 2.126249 34 H 4.149056 4.755138 5.716311 0.971883 3.437977 35 H 2.842792 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127755 10.550518 6.053854 6.848269 37 H 4.411786 8.640076 11.384305 6.627814 7.495468 38 H 6.754906 10.700271 12.727220 8.017074 9.046916 39 H 7.106429 9.650865 9.805291 5.772661 7.688252 40 H 4.913505 7.290473 7.981941 3.597287 5.785988 41 H 6.502937 4.497981 2.584348 2.245050 3.925727 42 H 8.761194 4.498501 2.586098 5.967964 5.894426 43 H 7.263183 2.557092 4.498704 5.743642 5.029663 44 H 3.697336 2.322255 6.405757 3.345379 2.051825 45 H 3.621578 3.890922 6.706735 2.572182 2.056184 46 H 4.225597 4.805107 5.412153 2.562961 5.210232 47 H 3.539964 4.577396 6.403268 3.901179 5.932553 48 H 4.648187 3.725873 4.679937 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683929 0.000000 9 N 9.798318 12.007575 7.607377 0.000000 10 C 1.318799 1.356072 6.144567 10.852364 0.000000 11 C 2.201777 1.317803 5.759581 11.722015 2.082169 12 C 2.438614 3.586648 3.289164 9.914082 3.466210 13 C 3.203337 4.417498 2.956317 9.966138 4.225886 14 C 4.645502 5.818998 2.463982 10.009666 5.716436 15 C 5.694644 6.888343 3.133761 10.287134 6.728797 16 C 4.966571 6.461950 1.301183 8.865995 6.184534 17 C 6.451711 8.094570 2.300774 7.744592 7.706011 18 C 5.729343 7.612621 1.376286 6.844230 7.034480 19 C 8.872467 11.090155 6.465633 1.159209 9.981121 20 C 6.207573 8.282571 2.455604 5.378172 7.503034 21 C 7.206948 9.241043 3.728767 4.819447 8.460229 22 C 7.951093 10.066783 4.867133 3.501041 9.159519 23 C 7.819157 10.030232 5.070983 2.586522 8.998831 24 C 6.908239 9.155428 4.228860 3.502372 8.104416 25 C 6.045011 8.245740 2.849542 4.821491 7.312906 26 C 3.636303 4.166634 4.412746 11.318210 4.269665 27 C 4.016374 4.537246 5.171997 11.535210 4.479373 28 C 4.982632 4.959590 6.514447 12.860461 5.139771 29 C 5.572282 5.073720 7.181167 13.918536 5.593766 30 C 5.301311 4.735002 6.659629 13.747447 5.421011 31 C 4.384385 4.269157 5.337218 12.509196 4.779840 32 H 2.094159 2.144465 6.873706 10.875386 1.077325 33 H 3.224622 2.146377 6.090462 12.474113 3.139906 34 H 3.481420 5.398654 1.973876 8.148983 4.725540 35 H 5.067357 5.871764 3.315075 10.915543 6.010547 36 H 7.338351 8.952437 3.340273 7.704739 8.571416 37 H 7.595624 9.492495 4.074242 5.620214 8.829078 38 H 8.816028 10.882626 5.825167 3.481568 9.991982 39 H 7.093628 9.352168 4.862516 3.484592 8.223937 40 H 5.512455 7.697232 2.492321 5.633413 6.773901 41 H 3.963587 4.904627 4.925255 10.761279 4.543000 42 H 6.484254 5.760033 8.249717 14.926881 6.360784 43 H 6.056487 5.208389 7.413724 14.635982 6.081408 44 H 3.281916 3.901855 3.765071 10.638777 4.106363 45 H 2.611312 4.194431 2.693075 8.934703 3.809275 46 H 5.622734 7.068580 2.925848 9.532254 6.708463 47 H 6.654612 7.842657 3.442598 10.482903 7.720385 48 H 5.887535 6.796174 4.133677 11.228763 6.766906 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435264 1.547757 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864843 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891822 2.504387 1.499503 2.477731 17 C 7.056063 4.643773 4.773407 3.903997 4.683933 18 C 6.702847 4.263108 4.240457 3.656939 4.326859 19 C 10.731081 8.839274 8.886170 8.882831 9.191979 20 C 7.543367 5.242808 5.252541 4.913268 5.438697 21 C 8.524917 6.305170 6.508589 6.130839 6.726979 22 C 9.479859 7.377955 7.568585 7.321305 7.830589 23 C 9.563653 7.550727 7.589120 7.509250 7.869127 24 C 8.702417 6.692912 6.547896 6.559347 6.807062 25 C 7.656845 5.492751 5.293697 5.201156 5.506848 26 C 3.283864 2.527461 1.516873 2.516005 3.004835 27 C 4.009376 3.634205 2.525313 3.555684 3.569902 28 C 4.590964 4.769946 3.793247 4.696683 4.574080 29 C 4.608512 5.105631 4.333819 5.071959 5.082035 30 C 3.983012 4.384617 3.832076 4.405815 4.702780 31 C 3.268682 3.082939 2.547131 3.132969 3.707940 32 H 3.122121 4.452053 5.122279 6.637690 7.567129 33 H 1.077275 2.825299 3.694097 4.707784 5.892547 34 H 4.689463 2.631034 1.919766 2.487344 3.018402 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922129 5.584525 5.823337 4.937119 5.689483 37 H 8.696131 6.479532 6.811960 6.305571 7.012094 38 H 10.303444 8.248532 8.534355 8.253704 8.807573 39 H 9.009588 7.140762 6.878897 7.027156 7.141901 40 H 7.118676 4.990368 4.561724 4.567501 4.733133 41 H 4.512795 3.891165 2.721138 3.781801 3.657693 42 H 5.431882 6.152615 5.413148 6.115408 6.038544 43 H 4.442783 5.043027 4.676267 5.094056 5.453807 44 H 2.643451 1.086489 2.182342 2.664881 4.135216 45 H 3.274623 1.087427 2.157135 2.844459 4.210687 46 H 6.176930 4.172755 2.770280 2.157229 1.088271 47 H 6.753317 4.687074 3.498906 2.164192 1.088442 48 H 5.815907 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716355 6.598759 5.685022 0.000000 20 C 3.586375 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016262 2.496439 3.708750 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937514 3.753231 2.447126 2.417365 25 C 4.140160 3.760333 2.478833 3.709945 1.398044 26 C 3.835227 6.192209 5.724859 10.265296 6.738288 27 C 4.829365 7.190216 6.534552 10.544237 7.369006 28 C 6.072514 8.468575 7.878826 11.887803 8.745120 29 C 6.522277 8.910686 8.509511 12.907536 9.521506 30 C 5.827670 8.132345 7.910470 12.688684 9.048794 31 C 4.498515 6.779377 6.559882 11.431719 7.715891 32 H 7.053446 8.487952 7.718834 10.087083 8.021658 33 H 5.477090 7.190430 7.022107 11.446093 8.014701 34 H 2.480553 4.225127 3.214564 7.094112 3.811800 35 H 2.117326 4.258731 4.326277 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824647 2.720400 2.721641 4.571084 2.155369 38 H 6.851591 5.052074 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755261 4.030532 2.676094 4.581442 2.143879 41 H 4.850331 7.106895 6.274652 9.812484 6.928067 42 H 7.579575 9.970454 9.581592 13.930236 10.590085 43 H 6.472315 8.680229 8.600137 13.560176 9.809267 44 H 3.046096 4.663375 4.600708 9.539887 5.745594 45 H 2.628589 3.926688 3.452489 7.857367 4.313095 46 H 2.745296 4.784955 4.142615 8.473633 5.016076 47 H 2.699470 4.527504 4.395835 9.379287 5.559934 48 H 3.427649 5.714211 5.375819 10.151213 6.475867 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382391 0.000000 26 C 8.015845 9.055607 9.005370 7.893675 6.682479 27 C 8.709664 9.623460 9.377896 8.150411 7.057272 28 C 10.086583 11.005080 10.741873 9.496087 8.423457 29 C 10.820825 11.836214 11.701164 10.515100 9.365088 30 C 10.277860 11.387057 11.412431 10.324418 9.092492 31 C 8.921405 10.049847 10.130354 9.091847 7.832069 32 H 8.938164 9.501707 9.225484 8.337862 7.698398 33 H 8.978834 10.029878 10.219453 9.387372 8.259578 34 H 5.154811 6.032449 5.850377 4.711592 3.528583 35 H 6.801295 8.063395 8.378331 7.512411 6.140477 36 H 2.911335 4.235937 5.266800 5.286882 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291230 9.093196 8.715204 7.431280 6.435702 42 H 11.895538 12.902310 12.741577 11.536101 10.405662 43 H 10.987081 12.146549 12.256948 11.219048 9.957252 44 H 6.704986 7.876245 8.210013 7.452278 6.204400 45 H 5.303693 6.351523 6.569691 5.802653 4.636701 46 H 6.366132 7.340988 7.213211 6.059931 4.840246 47 H 6.751263 7.895288 8.042149 7.079265 5.778819 48 H 7.782372 8.869601 8.853234 7.735941 6.466346 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153481 5.153222 5.736213 6.288570 6.283248 33 H 3.376267 4.281238 4.708329 4.423163 3.540949 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235184 8.258843 9.530393 9.937293 9.110485 37 H 8.322796 9.153698 10.512782 11.132013 10.466630 38 H 10.034795 10.649498 12.031959 12.830885 12.333512 39 H 8.112783 8.187424 9.485094 10.598475 10.547761 40 H 5.856699 6.111251 7.459358 8.456297 8.279981 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895261 4.193144 5.171529 5.232063 4.259339 45 H 3.444130 4.433399 5.669313 6.125039 5.452244 46 H 3.359963 3.613395 4.718593 5.486203 5.324566 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664250 3.040057 3.796817 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739141 0.000000 33 H 2.919844 4.151888 0.000000 34 H 4.416840 5.368464 5.232432 0.000000 35 H 2.801575 7.009683 4.402314 3.495442 0.000000 36 H 7.760883 9.333994 8.027182 5.261111 5.198821 37 H 9.092252 9.379622 9.047724 5.700521 6.826215 38 H 10.981861 10.317008 10.832702 7.061388 8.935765 39 H 9.387631 8.350396 9.762061 4.972616 8.039952 40 H 7.076302 7.173685 7.733634 2.705559 5.586093 41 H 3.358089 5.071108 4.978667 3.152775 4.414233 42 H 3.376667 6.974575 5.196668 6.903843 5.945103 43 H 2.129151 6.963853 3.774070 6.532879 4.527395 44 H 2.968445 5.152022 2.547907 3.531925 2.452931 45 H 4.131425 4.675701 3.710335 2.390055 3.254265 46 H 4.352828 7.437193 6.381863 2.560865 3.053911 47 H 4.501100 8.582591 6.690349 3.847692 2.510264 48 H 3.199829 7.603733 5.766121 3.659112 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267775 0.000000 38 H 4.688518 2.450506 0.000000 39 H 6.301476 4.942898 4.290057 0.000000 40 H 4.765343 4.284916 4.942019 2.467084 0.000000 41 H 8.180145 8.846375 10.142993 7.364171 5.437871 42 H 10.992453 12.210133 13.901725 11.580864 9.477855 43 H 9.605453 11.091003 13.059184 11.496307 9.191036 44 H 5.524108 6.711376 8.681657 7.992998 5.787223 45 H 4.824099 5.490495 7.199787 6.328373 4.282754 46 H 5.802470 6.807024 8.362291 6.283930 3.965639 47 H 5.430512 6.941627 8.820989 7.491761 5.123372 48 H 6.718692 8.074662 9.859159 7.989179 5.622563 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477018 7.181933 6.118734 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650568 4.327998 47 H 4.723719 6.817601 6.074917 4.769184 4.904314 48 H 3.318260 5.105220 4.706137 4.427607 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191884398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793457354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000013 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2255 2084. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000004 0.000004002 0.000001300 2 9 0.000002177 0.000003256 0.000001530 3 9 -0.000001569 -0.000001048 -0.000000523 4 8 -0.000000563 -0.000000882 -0.000000352 5 7 0.000002926 -0.000001046 0.000000828 6 7 0.000003313 -0.000002650 -0.000000399 7 7 0.000005208 -0.000002082 0.000000553 8 7 -0.000001016 0.000000752 -0.000000002 9 7 -0.000003097 -0.000005908 -0.000002540 10 6 0.000004408 -0.000002926 -0.000000081 11 6 0.000004771 -0.000000753 0.000000303 12 6 0.000002286 0.000000649 0.000000651 13 6 0.000000201 0.000000680 0.000000489 14 6 -0.000000567 0.000002418 0.000000555 15 6 -0.000002728 0.000002489 0.000000211 16 6 -0.000000888 0.000002111 0.000000622 17 6 -0.000000402 0.000002472 0.000000736 18 6 -0.000000998 0.000001027 0.000000096 19 6 -0.000002691 -0.000004739 -0.000001936 20 6 -0.000001474 -0.000000490 -0.000000494 21 6 -0.000000974 -0.000000498 -0.000000229 22 6 -0.000001645 -0.000001785 -0.000000827 23 6 -0.000002233 -0.000003337 -0.000001474 24 6 -0.000002790 -0.000003247 -0.000001880 25 6 -0.000002153 -0.000002026 -0.000001148 26 6 0.000000346 0.000000848 0.000000393 27 6 -0.000000549 -0.000000295 -0.000000143 28 6 -0.000000392 0.000000042 -0.000000504 29 6 0.000000441 0.000001233 0.000000604 30 6 0.000001320 0.000002399 0.000001101 31 6 0.000001270 0.000002213 0.000000730 32 1 0.000004645 -0.000004665 -0.000000498 33 1 0.000004922 0.000000869 0.000001247 34 1 -0.000000922 -0.000000785 -0.000000526 35 1 0.000000017 0.000003416 0.000001086 36 1 -0.000000221 0.000002946 0.000000916 37 1 -0.000000271 0.000000568 0.000000110 38 1 -0.000001085 -0.000001878 -0.000000805 39 1 -0.000003348 -0.000004434 -0.000002100 40 1 -0.000002627 -0.000001944 -0.000001125 41 1 -0.000001327 -0.000001253 -0.000000604 42 1 0.000000448 0.000001394 0.000000547 43 1 0.000002099 0.000003423 0.000001525 44 1 0.000002920 0.000001628 0.000001154 45 1 0.000002105 -0.000000057 0.000000358 46 1 -0.000003346 0.000001421 -0.000000238 47 1 -0.000003291 0.000003752 0.000000511 48 1 -0.000002659 0.000002720 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000002044 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 0.000000068 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= 1.05D-11 DEPred=-1.04D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-8.43737884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29324 0.70676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 -0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 0.00000 1.85655 A3 1.91578 -0.00000 -0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 -0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 -0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 -0.00000 0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 -0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93934 A26 1.91425 -0.00000 -0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 -0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 -0.00000 -0.00000 2.14807 A42 1.92935 -0.00000 -0.00000 -0.00000 -0.00000 1.92935 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24756 -0.00000 -0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 -0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A51 2.10839 0.00000 -0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 -0.00000 0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A58 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 -0.00000 0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 0.00000 2.10033 A63 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A64 2.08164 0.00000 -0.00000 0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 -0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 0.00000 2.13513 A68 2.04502 -0.00000 -0.00000 0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 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-0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.892791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901571 8.100673 6.703109 2 9 0 -1.707133 11.025988 3.033207 3 9 0 2.316896 9.183276 -0.078975 4 8 0 1.179265 8.317527 4.484309 5 7 0 1.080584 11.284210 4.983507 6 7 0 2.361979 11.070279 5.345107 7 7 0 2.167764 13.017907 4.215786 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572290 4.011955 12.032600 10 6 0 2.969822 12.136994 4.863571 11 6 0 0.986153 12.441973 4.309065 12 6 0 0.046451 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256775 7.085939 3.485353 16 6 0 -1.425139 7.892690 5.822009 17 6 0 -2.169919 7.374443 8.070351 18 6 0 -0.876124 7.028281 7.795046 19 6 0 2.818159 4.523557 11.316140 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204467 6.282032 10.080696 22 6 0 0.690286 5.670399 10.936740 23 6 0 1.888762 5.153204 10.434670 24 6 0 2.176279 5.255951 9.071143 25 6 0 1.271777 5.867297 8.223123 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219463 9.178804 1.991246 28 6 0 1.313086 9.636222 0.689988 29 6 0 0.414737 10.538074 0.151305 30 6 0 -0.614914 11.000277 0.959071 31 6 0 -0.705583 10.541014 2.257566 32 1 0 4.028940 12.287420 4.991119 33 1 0 0.050764 12.814648 3.926074 34 1 0 1.005181 7.864182 5.326170 35 1 0 -2.084650 8.969950 4.122707 36 1 0 -2.727092 7.230712 8.979669 37 1 0 -1.118502 6.693079 10.485068 38 1 0 0.472168 5.595912 11.992044 39 1 0 3.102228 4.855740 8.684549 40 1 0 1.487723 5.941834 7.167882 41 1 0 1.940019 8.476303 2.378059 42 1 0 0.523889 10.870676 -0.869989 43 1 0 -1.342557 11.711150 0.596743 44 1 0 -0.908160 10.830484 5.204909 45 1 0 0.196303 9.918720 6.241035 46 1 0 -0.403645 6.452332 3.719970 47 1 0 -2.170097 6.510809 3.625971 48 1 0 -1.192597 7.383751 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380473 3.411995 5.618818 3.010007 0.000000 6 N 6.194166 4.680225 5.743124 3.117279 1.348515 7 N 7.487598 4.514538 5.759479 4.810697 2.185650 8 N 2.551247 5.224996 7.395854 2.800231 4.520602 9 N 9.329093 12.572114 13.229090 9.013391 10.429957 10 C 7.358603 5.143779 5.794784 4.235358 2.076258 11 C 6.300216 3.299487 5.625378 4.132681 1.343207 12 C 3.965955 2.906498 5.891332 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823270 15 C 3.753530 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996613 5.948163 18 C 2.538659 6.272747 8.765819 4.104602 5.463185 19 C 8.172584 11.461538 12.321237 7.984616 9.424852 20 C 3.975885 7.546073 9.495916 4.779378 6.238425 21 C 4.689341 8.627296 10.862477 6.113714 7.256340 22 C 6.060636 9.843566 11.676135 6.991441 8.191958 23 C 6.749772 10.109486 11.267720 6.776660 8.243637 24 C 6.283677 9.210368 9.958328 5.604135 7.365406 25 C 4.971443 7.900710 9.000712 4.471120 6.314634 26 C 5.202106 2.364523 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828651 2.344278 3.602020 4.779490 4.376233 31 C 5.526344 1.356436 4.054412 3.668096 3.342677 32 H 8.275975 6.190894 6.186490 4.912999 3.114369 33 H 6.216894 2.662089 5.861965 4.670036 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127752 10.550514 6.053847 6.848252 37 H 4.411788 8.640071 11.384289 6.627796 7.495441 38 H 6.754908 10.700273 12.727203 8.017060 9.046905 39 H 7.106427 9.650885 9.805287 5.772675 7.688302 40 H 4.913503 7.290491 7.981942 3.597308 5.786038 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894433 43 H 7.263179 2.557091 4.498704 5.743642 5.029671 44 H 3.697318 2.322255 6.405756 3.345379 2.051825 45 H 3.621551 3.890922 6.706737 2.572182 2.056183 46 H 4.225609 4.805107 5.412151 2.562961 5.210230 47 H 3.539986 4.577396 6.403266 3.901179 5.932553 48 H 4.648200 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683935 0.000000 9 N 9.798334 12.007600 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852383 0.000000 11 C 2.201777 1.317803 5.759589 11.722043 2.082169 12 C 2.438614 3.586648 3.289175 9.914103 3.466210 13 C 3.203343 4.417494 2.956320 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009662 5.716438 15 C 5.694649 6.888341 3.133750 10.287112 6.728800 16 C 4.966566 6.461947 1.301183 8.865994 6.184530 17 C 6.451686 8.094557 2.300774 7.744592 7.705989 18 C 5.729333 7.612620 1.376286 6.844229 7.034472 19 C 8.872480 11.090177 6.465631 1.159209 9.981136 20 C 6.207571 8.282577 2.455603 5.378172 7.503033 21 C 7.206924 9.241032 3.728766 4.819448 8.460206 22 C 7.951077 10.066779 4.867132 3.501042 9.159504 23 C 7.819167 10.030250 5.070981 2.586522 8.998842 24 C 6.908273 9.155464 4.228859 3.502371 8.104451 25 C 6.045042 8.245772 2.849542 4.821491 7.312937 26 C 3.636317 4.166633 4.412747 11.318211 4.269676 27 C 4.016392 4.537242 5.171995 11.535203 4.479385 28 C 4.982653 4.959588 6.514444 12.860452 5.139788 29 C 5.572304 5.073724 7.181166 13.918532 5.593786 30 C 5.301330 4.735009 6.659630 13.747449 5.421030 31 C 4.384401 4.269162 5.337220 12.509201 4.779855 32 H 2.094159 2.144465 6.873708 10.875400 1.077325 33 H 3.224622 2.146377 6.090473 12.474146 3.139906 34 H 3.481425 5.398651 1.973875 8.148982 4.725540 35 H 5.067361 5.871767 3.315076 10.915544 6.010552 36 H 7.338322 8.952420 3.340273 7.704739 8.571389 37 H 7.595580 9.492466 4.074240 5.620215 8.829034 38 H 8.816000 10.882612 5.825166 3.481569 9.991955 39 H 7.093683 9.352221 4.862516 3.484591 8.223994 40 H 5.512512 7.697281 2.492322 5.633413 6.773956 41 H 3.963602 4.904618 4.925251 10.761267 4.543008 42 H 6.484276 5.760037 8.249716 14.926875 6.360806 43 H 6.056505 5.208400 7.413726 14.635988 6.081428 44 H 3.281914 3.901857 3.765085 10.638803 4.106363 45 H 2.611307 4.194431 2.693088 8.934730 3.809272 46 H 5.622738 7.068575 2.925834 9.532225 6.708463 47 H 6.654616 7.842656 3.442586 10.482876 7.720387 48 H 5.887544 6.796172 4.133668 11.228740 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056055 4.643762 4.773401 3.903998 4.683938 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731107 8.839294 8.886174 8.882827 9.191959 20 C 7.543378 5.242818 5.252542 4.913266 5.438686 21 C 8.524915 6.305167 6.508583 6.130837 6.726973 22 C 9.479864 7.377958 7.568581 7.321303 7.830579 23 C 9.563675 7.550745 7.589123 7.509247 7.869109 24 C 8.702453 6.692943 6.547906 6.559344 6.807037 25 C 7.656878 5.492781 5.293708 5.201154 5.506825 26 C 3.283855 2.527462 1.516873 2.516005 3.004834 27 C 4.009362 3.634205 2.525313 3.555683 3.569901 28 C 4.590952 4.769947 3.793247 4.696683 4.574078 29 C 4.608504 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702779 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567134 33 H 1.077275 2.825299 3.694086 4.707779 5.892537 34 H 4.689460 2.631038 1.919767 2.487342 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922119 5.584513 5.823331 4.937120 5.689490 37 H 8.696112 6.479515 6.811947 6.305569 7.012094 38 H 10.303440 8.248528 8.534348 8.253701 8.807566 39 H 9.009637 7.140803 6.878913 7.027152 7.141872 40 H 7.118722 4.990411 4.561744 4.567498 4.733103 41 H 4.512780 3.891165 2.721138 3.781800 3.657692 42 H 5.431875 6.152617 5.413148 6.115407 6.038543 43 H 4.442784 5.043029 4.676267 5.094055 5.453806 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844457 4.210685 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427313 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544230 7.369001 28 C 6.072514 8.468573 7.878822 11.887796 8.745115 29 C 6.522276 8.910684 8.509509 12.907532 9.521504 30 C 5.827669 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053441 8.487925 7.718822 10.087094 8.021652 33 H 5.477092 7.190431 7.022116 11.446123 8.014718 34 H 2.480550 4.225120 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812473 6.928059 42 H 7.579575 9.970452 9.581590 13.930231 10.590082 43 H 6.472315 8.680228 8.600138 13.560181 9.809269 44 H 3.046099 4.663369 4.600716 9.539912 5.745609 45 H 2.628585 3.926671 3.452490 7.857392 4.313107 46 H 2.745295 4.784958 4.142607 8.473606 5.016059 47 H 2.699470 4.527514 4.395830 9.379262 5.559921 48 H 3.427649 5.714216 5.375815 10.151192 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015838 9.055602 9.005370 7.893681 6.682486 27 C 8.709653 9.623450 9.377890 8.150411 7.057273 28 C 10.086573 11.005069 10.741866 9.496085 8.423456 29 C 10.820818 11.836207 11.701161 10.515101 9.365090 30 C 10.277857 11.387055 11.412433 10.324424 9.092498 31 C 8.921402 10.049846 10.130358 9.091856 7.832078 32 H 8.938133 9.501684 9.225490 8.337896 7.698427 33 H 8.978841 10.029891 10.219480 9.387408 8.259611 34 H 5.154800 6.032440 5.850375 4.711598 3.528591 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291216 9.093182 8.715194 7.431275 6.435700 42 H 11.895531 12.902303 12.741573 11.536101 10.405663 43 H 10.987080 12.146549 12.256952 11.219057 9.957260 44 H 6.704991 7.876255 8.210035 7.452311 6.204431 45 H 5.303689 6.351527 6.569714 5.802691 4.636739 46 H 6.366122 7.340972 7.213187 6.059900 4.840216 47 H 6.751260 7.895278 8.042127 7.079233 5.778789 48 H 7.782366 8.869590 8.853216 7.735916 6.466324 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153496 5.153241 5.736239 6.288598 6.283273 33 H 3.376248 4.281212 4.708301 4.423138 3.540929 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875663 4.947523 4.036204 36 H 7.235180 8.258839 9.530390 9.937291 9.110483 37 H 8.322785 9.153684 10.512769 11.132002 10.466622 38 H 10.034787 10.649484 12.031945 12.830875 12.333507 39 H 8.112794 8.187429 9.485096 10.598480 10.547772 40 H 5.856713 6.111259 7.459364 8.456303 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448511 48 H 2.664250 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739160 0.000000 33 H 2.919828 4.151888 0.000000 34 H 4.416840 5.368465 5.232427 0.000000 35 H 2.801574 7.009689 4.402313 3.495441 0.000000 36 H 7.760881 9.333960 8.027182 5.261103 5.198823 37 H 9.092244 9.379569 9.047718 5.700504 6.826216 38 H 10.981858 10.316970 10.832709 7.061376 8.935766 39 H 9.387645 8.350455 9.762107 4.972629 8.039952 40 H 7.076316 7.173740 7.733676 2.705581 5.586092 41 H 3.358089 5.071123 4.978642 3.152772 4.414233 42 H 3.376667 6.974606 5.196643 6.903842 5.945103 43 H 2.129151 6.963879 3.774056 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531930 2.452933 45 H 4.131425 4.675697 3.710340 2.390061 3.254263 46 H 4.352828 7.437196 6.381851 2.560857 3.053911 47 H 4.501099 8.582595 6.690342 3.847686 2.510264 48 H 3.199828 7.603743 5.766108 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267783 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467084 0.000000 41 H 8.180140 8.846358 10.142975 7.364172 5.437877 42 H 10.992451 12.210122 13.901716 11.580867 9.477860 43 H 9.605452 11.090997 13.059182 11.496319 9.191047 44 H 5.524101 6.711367 8.681662 7.993039 5.787264 45 H 4.824080 5.490473 7.199783 6.328423 4.282807 46 H 5.802475 6.807021 8.362279 6.283892 3.965599 47 H 5.430524 6.941634 8.820985 7.491720 5.123330 48 H 6.718699 8.074662 9.859151 7.989149 5.622534 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817599 6.074915 4.769185 4.904311 48 H 3.318258 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191308633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792881568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000012 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2036 700. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000125 0.000003859 0.000001247 2 9 0.000002202 0.000003266 0.000001510 3 9 -0.000001495 -0.000001070 -0.000000588 4 8 -0.000000632 -0.000000849 -0.000000402 5 7 0.000003402 -0.000000887 0.000000520 6 7 0.000003297 -0.000002555 -0.000000239 7 7 0.000005253 -0.000002008 0.000000443 8 7 -0.000001074 0.000000737 0.000000146 9 7 -0.000003155 -0.000005843 -0.000002553 10 6 0.000004329 -0.000003310 -0.000000092 11 6 0.000004559 -0.000000485 0.000000666 12 6 0.000002212 0.000000476 0.000000599 13 6 0.000000271 0.000000604 0.000000348 14 6 -0.000000671 0.000002331 0.000000533 15 6 -0.000002650 0.000002547 0.000000273 16 6 -0.000000638 0.000002145 0.000000631 17 6 -0.000000369 0.000002520 0.000000725 18 6 -0.000000918 0.000000963 -0.000000016 19 6 -0.000002490 -0.000004897 -0.000001809 20 6 -0.000001443 -0.000000512 -0.000000420 21 6 -0.000001036 -0.000000472 -0.000000480 22 6 -0.000001640 -0.000001803 -0.000000829 23 6 -0.000002308 -0.000003274 -0.000001591 24 6 -0.000002706 -0.000003263 -0.000001830 25 6 -0.000002349 -0.000001891 -0.000001091 26 6 0.000000448 0.000000796 0.000000346 27 6 -0.000000526 -0.000000254 -0.000000259 28 6 -0.000000466 -0.000000046 -0.000000131 29 6 0.000000452 0.000001252 0.000000510 30 6 0.000001342 0.000002433 0.000000964 31 6 0.000001155 0.000002267 0.000000956 32 1 0.000004645 -0.000004630 -0.000000534 33 1 0.000004863 0.000000799 0.000001236 34 1 -0.000000929 -0.000000806 -0.000000460 35 1 0.000000003 0.000003481 0.000001089 36 1 -0.000000219 0.000002998 0.000000899 37 1 -0.000000271 0.000000525 0.000000115 38 1 -0.000001085 -0.000001914 -0.000000760 39 1 -0.000003346 -0.000004407 -0.000002077 40 1 -0.000002611 -0.000001925 -0.000001114 41 1 -0.000001351 -0.000001242 -0.000000661 42 1 0.000000427 0.000001415 0.000000534 43 1 0.000002103 0.000003433 0.000001527 44 1 0.000002832 0.000001667 0.000001112 45 1 0.000002109 -0.000000047 0.000000429 46 1 -0.000003369 0.000001408 -0.000000236 47 1 -0.000003342 0.000003709 0.000000506 48 1 -0.000002690 0.000002757 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000044 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= -3.55D-11 DEPred=-2.89D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.01566950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72368 0.27632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 -0.00000 -0.00000 2.04019 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.991450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100667 6.703107 2 9 0 -1.707130 11.025992 3.033210 3 9 0 2.316891 9.183274 -0.078978 4 8 0 1.179264 8.317524 4.484307 5 7 0 1.080588 11.284207 4.983506 6 7 0 2.361984 11.070274 5.345100 7 7 0 2.167768 13.017904 4.215784 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572292 4.011964 12.032605 10 6 0 2.969827 12.136988 4.863564 11 6 0 0.986156 12.441972 4.309067 12 6 0 0.046454 10.312759 5.238651 13 6 0 0.063908 9.133626 4.236208 14 6 0 -1.255967 8.316077 4.393502 15 6 0 -1.256779 7.085941 3.485353 16 6 0 -1.425140 7.892689 5.822009 17 6 0 -2.169922 7.374437 8.070349 18 6 0 -0.876125 7.028279 7.795045 19 6 0 2.818161 4.523563 11.316144 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204473 6.282023 10.080695 22 6 0 0.690281 5.670392 10.936740 23 6 0 1.888763 5.153209 10.434673 24 6 0 2.176285 5.255965 9.071147 25 6 0 1.271782 5.867309 8.223126 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219461 9.178802 1.991245 28 6 0 1.313083 9.636221 0.689987 29 6 0 0.414735 10.538076 0.151306 30 6 0 -0.614914 11.000280 0.959073 31 6 0 -0.705583 10.541016 2.257568 32 1 0 4.028946 12.287413 4.991108 33 1 0 0.050767 12.814650 3.926081 34 1 0 1.005181 7.864180 5.326169 35 1 0 -2.084650 8.969953 4.122709 36 1 0 -2.727096 7.230703 8.979666 37 1 0 -1.118513 6.693060 10.485065 38 1 0 0.472158 5.595898 11.992042 39 1 0 3.102239 4.855762 8.684555 40 1 0 1.487733 5.941852 7.167886 41 1 0 1.940016 8.476300 2.378056 42 1 0 0.523887 10.870678 -0.869988 43 1 0 -1.342556 11.711155 0.596747 44 1 0 -0.908156 10.830483 5.204912 45 1 0 0.196308 9.918718 6.241035 46 1 0 -0.403650 6.452333 3.719968 47 1 0 -2.170102 6.510812 3.625971 48 1 0 -1.192602 7.383754 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380480 3.411994 5.618818 3.010008 0.000000 6 N 6.194174 4.680223 5.743120 3.117278 1.348515 7 N 7.487605 4.514535 5.759480 4.810699 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520600 9 N 9.329094 12.572112 13.229093 9.013392 10.429952 10 C 7.358611 5.143776 5.794780 4.235358 2.076258 11 C 6.300222 3.299485 5.625381 4.132683 1.343207 12 C 3.965962 2.906498 5.891332 2.415213 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753526 3.991396 5.465745 2.906718 5.033208 16 C 1.731891 4.204105 7.105635 2.958522 4.299320 17 C 1.712331 6.238653 9.477073 4.996615 5.948169 18 C 2.538659 6.272747 8.765820 4.104603 5.463186 19 C 8.172585 11.461536 12.321240 7.984617 9.424848 20 C 3.975885 7.546072 9.495917 4.779379 6.238425 21 C 4.689341 8.627297 10.862480 6.113718 7.256346 22 C 6.060635 9.843566 11.676139 6.991445 8.191962 23 C 6.749772 10.109484 11.267722 6.776661 8.243634 24 C 6.283677 9.210364 9.958328 5.604132 7.365396 25 C 4.971443 7.900706 9.000711 4.471117 6.314624 26 C 5.202108 2.364524 3.614915 2.348165 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376231 31 C 5.526346 1.356437 4.054412 3.668097 3.342675 32 H 8.275983 6.190890 6.186484 4.912998 3.114369 33 H 6.216898 2.662089 5.861972 4.670039 2.126249 34 H 4.149051 4.755139 5.716310 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127754 10.550515 6.053849 6.848258 37 H 4.411788 8.640075 11.384294 6.627802 7.495453 38 H 6.754907 10.700275 12.727208 8.017065 9.046912 39 H 7.106428 9.650879 9.805286 5.772670 7.688286 40 H 4.913504 7.290485 7.981939 3.597300 5.786021 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498502 2.586097 5.967964 5.894431 43 H 7.263181 2.557092 4.498704 5.743642 5.029669 44 H 3.697324 2.322255 6.405756 3.345379 2.051825 45 H 3.621559 3.890922 6.706736 2.572182 2.056183 46 H 4.225606 4.805107 5.412150 2.562961 5.210230 47 H 3.539980 4.577396 6.403265 3.901179 5.932553 48 H 4.648197 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683934 0.000000 9 N 9.798332 12.007595 7.607376 0.000000 10 C 1.318799 1.356072 6.144570 10.852379 0.000000 11 C 2.201777 1.317803 5.759588 11.722038 2.082169 12 C 2.438614 3.586648 3.289173 9.914099 3.466210 13 C 3.203342 4.417495 2.956319 9.966142 4.225887 14 C 4.645504 5.818997 2.463981 10.009664 5.716438 15 C 5.694647 6.888341 3.133753 10.287118 6.728799 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451694 8.094562 2.300774 7.744593 7.705996 18 C 5.729337 7.612622 1.376286 6.844230 7.034475 19 C 8.872478 11.090173 6.465632 1.159209 9.981134 20 C 6.207573 8.282577 2.455603 5.378172 7.503035 21 C 7.206934 9.241039 3.728766 4.819448 8.460216 22 C 7.951084 10.066784 4.867132 3.501042 9.159512 23 C 7.819165 10.030247 5.070982 2.586522 8.998841 24 C 6.908263 9.155453 4.228859 3.502372 8.104440 25 C 6.045032 8.245762 2.849542 4.821491 7.312927 26 C 3.636314 4.166633 4.412747 11.318211 4.269673 27 C 4.016388 4.537242 5.171995 11.535205 4.479382 28 C 4.982648 4.959588 6.514445 12.860454 5.139784 29 C 5.572299 5.073722 7.181166 13.918533 5.593781 30 C 5.301325 4.735007 6.659630 13.747449 5.421025 31 C 4.384397 4.269160 5.337220 12.509200 4.779851 32 H 2.094159 2.144465 6.873707 10.875397 1.077325 33 H 3.224622 2.146377 6.090471 12.474139 3.139906 34 H 3.481424 5.398651 1.973875 8.148982 4.725540 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338331 8.952428 3.340273 7.704740 8.571398 37 H 7.595597 9.492480 4.074240 5.620215 8.829051 38 H 8.816012 10.882622 5.825166 3.481569 9.991967 39 H 7.093666 9.352204 4.862515 3.484592 8.223975 40 H 5.512493 7.697264 2.492321 5.633413 6.773937 41 H 3.963598 4.904619 4.925251 10.761270 4.543006 42 H 6.484271 5.760035 8.249716 14.926877 6.360801 43 H 6.056501 5.208397 7.413726 14.635987 6.081423 44 H 3.281915 3.901857 3.765082 10.638798 4.106363 45 H 2.611309 4.194431 2.693085 8.934724 3.809273 46 H 5.622736 7.068575 2.925837 9.532232 6.708462 47 H 6.654615 7.842655 3.442589 10.482882 7.720386 48 H 5.887542 6.796171 4.133670 11.228746 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547757 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056060 4.643767 4.773403 3.903998 4.683936 18 C 6.702851 4.263111 4.240457 3.656938 4.326855 19 C 10.731102 8.839290 8.886173 8.882828 9.191964 20 C 7.543377 5.242817 5.252542 4.913266 5.438688 21 C 8.524919 6.305171 6.508586 6.130838 6.726973 22 C 9.479867 7.377960 7.568583 7.321303 7.830580 23 C 9.563671 7.550742 7.589123 7.509248 7.869113 24 C 8.702442 6.692934 6.547902 6.559345 6.807043 25 C 7.656868 5.492772 5.293704 5.201154 5.506831 26 C 3.283857 2.527462 1.516873 2.516005 3.004834 27 C 4.009365 3.634206 2.525313 3.555683 3.569901 28 C 4.590954 4.769947 3.793247 4.696683 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567132 33 H 1.077275 2.825300 3.694088 4.707780 5.892539 34 H 4.689460 2.631037 1.919766 2.487342 3.018397 35 H 4.638911 2.755006 2.157770 1.089770 2.154320 36 H 7.922125 5.584518 5.823334 4.937120 5.689488 37 H 8.696123 6.479523 6.811952 6.305570 7.012093 38 H 10.303447 8.248533 8.534351 8.253702 8.807566 39 H 9.009621 7.140790 6.878907 7.027153 7.141880 40 H 7.118707 4.990397 4.561736 4.567499 4.733111 41 H 4.512783 3.891165 2.721138 3.781800 3.657691 42 H 5.431876 6.152617 5.413148 6.115407 6.038542 43 H 4.442783 5.043028 4.676267 5.094056 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135217 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176923 4.172755 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192207 5.724858 10.265297 6.738288 27 C 4.829364 7.190213 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887798 8.745116 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132345 7.910470 12.688687 9.048795 31 C 4.498516 6.779376 6.559883 11.431724 7.715893 32 H 7.053442 8.487934 7.718826 10.087092 8.021655 33 H 5.477092 7.190433 7.022115 11.446118 8.014716 34 H 2.480551 4.225121 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326278 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676094 4.581443 2.143879 41 H 4.850329 7.106891 6.274647 9.812476 6.928061 42 H 7.579575 9.970453 9.581590 13.930232 10.590083 43 H 6.472315 8.680230 8.600139 13.560181 9.809269 44 H 3.046099 4.663372 4.600715 9.539907 5.745607 45 H 2.628586 3.926677 3.452492 7.857387 4.313105 46 H 2.745295 4.784956 4.142608 8.473612 5.016063 47 H 2.699470 4.527510 4.395831 9.379268 5.559923 48 H 3.427649 5.714214 5.375816 10.151197 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055604 9.005370 7.893679 6.682483 27 C 8.709657 9.623453 9.377892 8.150410 7.057271 28 C 10.086576 11.005073 10.741867 9.496084 8.423455 29 C 10.820821 11.836209 11.701162 10.515099 9.365088 30 C 10.277859 11.387057 11.412433 10.324422 9.092496 31 C 8.921404 10.049848 10.130358 9.091853 7.832075 32 H 8.938145 9.501694 9.225489 8.337885 7.698417 33 H 8.978843 10.029892 10.219475 9.387398 8.259602 34 H 5.154804 6.032444 5.850376 4.711595 3.528588 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093186 8.715196 7.431275 6.435699 42 H 11.895534 12.902305 12.741574 11.536099 10.405661 43 H 10.987082 12.146550 12.256952 11.219054 9.957257 44 H 6.704992 7.876255 8.210031 7.452302 6.204422 45 H 5.303693 6.351529 6.569709 5.802681 4.636728 46 H 6.366123 7.340975 7.213192 6.059907 4.840223 47 H 6.751259 7.895279 8.042132 7.079241 5.778797 48 H 7.782367 8.869592 8.853220 7.735922 6.466329 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153492 5.153236 5.736233 6.288592 6.283267 33 H 3.376252 4.281218 4.708307 4.423143 3.540933 34 H 3.182158 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235182 8.258840 9.530391 9.937292 9.110485 37 H 8.322790 9.153689 10.512774 11.132007 10.466626 38 H 10.034791 10.649489 12.031950 12.830879 12.333510 39 H 8.112790 8.187426 9.485093 10.598477 10.547767 40 H 5.856707 6.111255 7.459360 8.456300 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895261 4.193144 5.171529 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359962 3.613393 4.718591 5.486201 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664249 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739156 0.000000 33 H 2.919831 4.151888 0.000000 34 H 4.416840 5.368464 5.232428 0.000000 35 H 2.801574 7.009687 4.402313 3.495441 0.000000 36 H 7.760882 9.333971 8.027185 5.261105 5.198823 37 H 9.092249 9.379588 9.047726 5.700510 6.826217 38 H 10.981861 10.316985 10.832713 7.061380 8.935766 39 H 9.387640 8.350435 9.762093 4.972624 8.039952 40 H 7.076311 7.173721 7.733662 2.705573 5.586092 41 H 3.358089 5.071120 4.978647 3.152773 4.414232 42 H 3.376667 6.974599 5.196648 6.903842 5.945103 43 H 2.129151 6.963872 3.774058 6.532879 4.527395 44 H 2.968445 5.152022 2.547912 3.531928 2.452932 45 H 4.131425 4.675698 3.710339 2.390059 3.254263 46 H 4.352828 7.437195 6.381854 2.560859 3.053911 47 H 4.501099 8.582593 6.690343 3.847687 2.510264 48 H 3.199828 7.603740 5.766110 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180141 8.846363 10.142981 7.364169 5.437873 42 H 10.992452 12.210127 13.901720 11.580864 9.477856 43 H 9.605453 11.091001 13.059185 11.496315 9.191043 44 H 5.524105 6.711374 8.681664 7.993027 5.787251 45 H 4.824087 5.490484 7.199788 6.328408 4.282791 46 H 5.802472 6.807020 8.362280 6.283902 3.965610 47 H 5.430519 6.941630 8.820984 7.491731 5.123342 48 H 6.718697 8.074661 9.859152 7.989157 5.622542 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650568 4.327996 47 H 4.723717 6.817599 6.074915 4.769185 4.904312 48 H 3.318258 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190859408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792432347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2829 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2849 1475. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000003844 0.000001214 2 9 0.000002245 0.000003238 0.000001475 3 9 -0.000001412 -0.000001104 -0.000000639 4 8 -0.000000661 -0.000000838 -0.000000378 5 7 0.000003204 -0.000000838 0.000000458 6 7 0.000003190 -0.000002589 -0.000000148 7 7 0.000005229 -0.000002040 0.000000456 8 7 -0.000001106 0.000000796 -0.000000074 9 7 -0.000003093 -0.000005894 -0.000002496 10 6 0.000004447 -0.000003136 -0.000000193 11 6 0.000004645 -0.000000619 0.000000715 12 6 0.000002261 0.000000464 0.000000582 13 6 0.000000246 0.000000691 0.000000268 14 6 -0.000000697 0.000002346 0.000000610 15 6 -0.000002676 0.000002554 0.000000271 16 6 -0.000000741 0.000002189 0.000000493 17 6 -0.000000451 0.000002553 0.000000748 18 6 -0.000000992 0.000000934 0.000000165 19 6 -0.000002813 -0.000004668 -0.000002126 20 6 -0.000001418 -0.000000518 -0.000000442 21 6 -0.000000955 -0.000000526 -0.000000300 22 6 -0.000001386 -0.000001905 -0.000000894 23 6 -0.000002314 -0.000003295 -0.000001493 24 6 -0.000002732 -0.000003322 -0.000001582 25 6 -0.000002233 -0.000001964 -0.000001078 26 6 0.000000276 0.000000924 0.000000346 27 6 -0.000000618 -0.000000229 -0.000000118 28 6 -0.000000492 0.000000009 -0.000000214 29 6 0.000000375 0.000001306 0.000000524 30 6 0.000001323 0.000002375 0.000001118 31 6 0.000001339 0.000002137 0.000000890 32 1 0.000004648 -0.000004630 -0.000000511 33 1 0.000004921 0.000000769 0.000001245 34 1 -0.000000888 -0.000000827 -0.000000463 35 1 0.000000046 0.000003425 0.000001114 36 1 -0.000000217 0.000002997 0.000000927 37 1 -0.000000298 0.000000576 0.000000116 38 1 -0.000001080 -0.000001873 -0.000000844 39 1 -0.000003403 -0.000004409 -0.000002089 40 1 -0.000002624 -0.000001933 -0.000001165 41 1 -0.000001302 -0.000001271 -0.000000651 42 1 0.000000435 0.000001406 0.000000531 43 1 0.000002114 0.000003417 0.000001518 44 1 0.000002887 0.000001652 0.000001123 45 1 0.000002107 -0.000000025 0.000000410 46 1 -0.000003367 0.000001398 -0.000000243 47 1 -0.000003322 0.000003712 0.000000498 48 1 -0.000002690 0.000002743 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000029 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -6.82D-12 DEPred=-3.99D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.71590053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 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3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000037 0.000004 NO Predicted change in Energy=-1.274037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901558 8.100707 6.703123 2 9 0 -1.707144 11.025975 3.033189 3 9 0 2.316914 9.183275 -0.078961 4 8 0 1.179270 8.317549 4.484324 5 7 0 1.080565 11.284227 4.983509 6 7 0 2.361955 11.070312 5.345138 7 7 0 2.167748 13.017919 4.215780 8 7 0 -0.478477 7.325597 6.511441 9 7 0 3.572283 4.011908 12.032576 10 6 0 2.969800 12.137024 4.863596 11 6 0 0.986141 12.441977 4.309044 12 6 0 0.046434 10.312775 5.238648 13 6 0 0.063906 9.133637 4.236212 14 6 0 -1.255962 8.316075 4.393504 15 6 0 -1.256755 7.085933 3.485362 16 6 0 -1.425137 7.892696 5.822013 17 6 0 -2.169907 7.374472 8.070363 18 6 0 -0.876119 7.028290 7.795050 19 6 0 2.818154 4.523520 11.316121 20 6 0 0.069867 6.386678 8.713198 21 6 0 -0.204444 6.282061 10.080701 22 6 0 0.690306 5.670416 10.936740 23 6 0 1.888759 5.153180 10.434658 24 6 0 2.176257 5.255898 9.071123 25 6 0 1.271757 5.867255 8.223109 26 6 0 0.189271 9.631603 2.808901 27 6 0 1.219472 9.178809 1.991255 28 6 0 1.313097 9.636219 0.689994 29 6 0 0.414743 10.538060 0.151302 30 6 0 -0.614916 11.000259 0.959060 31 6 0 -0.705587 10.541004 2.257556 32 1 0 4.028914 12.287460 4.991164 33 1 0 0.050757 12.814640 3.926028 34 1 0 1.005182 7.864198 5.326181 35 1 0 -2.084650 8.969941 4.122701 36 1 0 -2.727076 7.230750 8.979685 37 1 0 -1.118461 6.693141 10.485082 38 1 0 0.472204 5.595952 11.992049 39 1 0 3.102188 4.855654 8.684521 40 1 0 1.487687 5.941769 7.167863 41 1 0 1.940032 8.476317 2.378077 42 1 0 0.523897 10.870655 -0.869994 43 1 0 -1.342563 11.711123 0.596723 44 1 0 -0.908178 10.830493 5.204896 45 1 0 0.196280 9.918740 6.241035 46 1 0 -0.403622 6.452335 3.719989 47 1 0 -2.170073 6.510796 3.625978 48 1 0 -1.192572 7.383738 2.440348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842750 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380444 3.412003 5.618822 3.010002 0.000000 6 N 6.194130 4.680239 5.743151 3.117283 1.348515 7 N 7.487571 4.514549 5.759474 4.810685 2.185650 8 N 2.551247 5.225003 7.395848 2.800231 4.520612 9 N 9.329093 12.572130 13.229070 9.013388 10.429987 10 C 7.358570 5.143795 5.794805 4.235355 2.076258 11 C 6.300194 3.299492 5.625360 4.132666 1.343207 12 C 3.965929 2.906500 5.891334 2.415212 1.441611 13 C 3.993316 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789682 2.436926 3.823270 15 C 3.753548 3.991396 5.465744 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299315 17 C 1.712331 6.238649 9.477068 4.996605 5.948144 18 C 2.538659 6.272751 8.765812 4.104597 5.463183 19 C 8.172584 11.461554 12.321220 7.984614 9.424879 20 C 3.975885 7.546081 9.495906 4.779374 6.238435 21 C 4.689343 8.627297 10.862460 6.113699 7.256327 22 C 6.060637 9.843571 11.676116 6.991428 8.191955 23 C 6.749771 10.109500 11.267704 6.776657 8.243661 24 C 6.283675 9.210388 9.958319 5.604143 7.365452 25 C 4.971441 7.900729 9.000706 4.471131 6.314677 26 C 5.202099 2.364524 3.614915 2.348165 2.873063 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501922 4.067412 1.343168 4.019171 4.604810 29 C 7.737242 3.611890 2.346640 4.928514 4.934604 30 C 6.828646 2.344278 3.602020 4.779490 4.376241 31 C 5.526337 1.356437 4.054412 3.668097 3.342685 32 H 8.275938 6.190911 6.186524 4.912999 3.114370 33 H 6.216879 2.662086 5.861930 4.670018 2.126249 34 H 4.149039 4.755140 5.716307 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014411 36 H 2.443360 7.127749 10.550510 6.053837 6.848228 37 H 4.411791 8.640064 11.384269 6.627772 7.495405 38 H 6.754910 10.700274 12.727180 8.017042 9.046889 39 H 7.106425 9.650911 9.805283 5.772693 7.688368 40 H 4.913499 7.290516 7.981944 3.597337 5.786104 41 H 6.502931 4.497981 2.584350 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894440 43 H 7.263174 2.557091 4.498704 5.743642 5.029680 44 H 3.697294 2.322255 6.405755 3.345378 2.051825 45 H 3.621516 3.890922 6.706739 2.572182 2.056182 46 H 4.225625 4.805107 5.412150 2.562962 5.210228 47 H 3.540015 4.577395 6.403263 3.901180 5.932553 48 H 4.648218 3.725874 4.679930 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842644 6.683943 0.000000 9 N 9.798357 12.007633 7.607373 0.000000 10 C 1.318799 1.356071 6.144577 10.852408 0.000000 11 C 2.201777 1.317803 5.759601 11.722080 2.082169 12 C 2.438614 3.586647 3.289189 9.914131 3.466210 13 C 3.203350 4.417490 2.956324 9.966148 4.225892 14 C 4.645509 5.818996 2.463978 10.009657 5.716441 15 C 5.694655 6.888337 3.133737 10.287084 6.728804 16 C 4.966560 6.461944 1.301183 8.865992 6.184525 17 C 6.451655 8.094539 2.300774 7.744593 7.705961 18 C 5.729322 7.612618 1.376286 6.844229 7.034462 19 C 8.872500 11.090207 6.465630 1.159209 9.981158 20 C 6.207570 8.282586 2.455603 5.378171 7.503033 21 C 7.206894 9.241017 3.728764 4.819448 8.460177 22 C 7.951057 10.066774 4.867130 3.501042 9.159485 23 C 7.819181 10.030274 5.070980 2.586522 8.998858 24 C 6.908319 9.155513 4.228858 3.502371 8.104498 25 C 6.045085 8.245816 2.849542 4.821490 7.312980 26 C 3.636335 4.166631 4.412749 11.318212 4.269689 27 C 4.016414 4.537236 5.171992 11.535194 4.479400 28 C 4.982679 4.959586 6.514442 12.860441 5.139810 29 C 5.572330 5.073728 7.181165 13.918527 5.593811 30 C 5.301353 4.735018 6.659632 13.747453 5.421054 31 C 4.384420 4.269170 5.337223 12.509208 4.779874 32 H 2.094159 2.144465 6.873711 10.875419 1.077325 33 H 3.224622 2.146376 6.090488 12.474188 3.139906 34 H 3.481431 5.398648 1.973873 8.148980 4.725542 35 H 5.067366 5.871770 3.315077 10.915544 6.010557 36 H 7.338284 8.952398 3.340273 7.704739 8.571354 37 H 7.595521 9.492425 4.074237 5.620216 8.828977 38 H 8.815963 10.882593 5.825164 3.481570 9.991918 39 H 7.093758 9.352294 4.862516 3.484590 8.224070 40 H 5.512588 7.697349 2.492323 5.633413 6.774030 41 H 3.963620 4.904606 4.925245 10.761252 4.543017 42 H 6.484303 5.760043 8.249714 14.926868 6.360833 43 H 6.056528 5.208414 7.413728 14.635995 6.081453 44 H 3.281913 3.901860 3.765103 10.638837 4.106363 45 H 2.611301 4.194432 2.693104 8.934764 3.809269 46 H 5.622743 7.068568 2.925815 9.532187 6.708464 47 H 6.654620 7.842653 3.442570 10.482842 7.720390 48 H 5.887554 6.796169 4.133656 11.228710 6.766919 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696512 2.529292 1.560513 0.000000 15 C 5.864830 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056044 4.643749 4.773394 3.903999 4.683944 18 C 6.702854 4.263113 4.240455 3.656937 4.326848 19 C 10.731140 8.839320 8.886178 8.882822 9.191933 20 C 7.543393 5.242831 5.252544 4.913263 5.438671 21 C 8.524910 6.305163 6.508575 6.130834 6.726965 22 C 9.479869 7.377962 7.568576 7.321299 7.830566 23 C 9.563704 7.550768 7.589127 7.509243 7.869085 24 C 8.702501 6.692983 6.547919 6.559340 6.807005 25 C 7.656922 5.492820 5.293723 5.201150 5.506795 26 C 3.283844 2.527463 1.516873 2.516005 3.004834 27 C 4.009346 3.634206 2.525313 3.555683 3.569900 28 C 4.590937 4.769949 3.793248 4.696682 4.574077 29 C 4.608494 5.105634 4.333819 5.071957 5.082032 30 C 3.983004 4.384620 3.832077 4.405813 4.702777 31 C 3.268676 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825300 3.694073 4.707774 5.892525 34 H 4.689456 2.631044 1.919767 2.487339 3.018388 35 H 4.638913 2.755007 2.157771 1.089769 2.154320 36 H 7.922106 5.584496 5.823324 4.937122 5.689499 37 H 8.696086 6.479491 6.811930 6.305565 7.012096 38 H 10.303434 8.248522 8.534338 8.253697 8.807557 39 H 9.009703 7.140857 6.878934 7.027149 7.141833 40 H 7.118785 4.990468 4.561770 4.567495 4.733063 41 H 4.512760 3.891164 2.721137 3.781799 3.657690 42 H 5.431865 6.152618 5.413148 6.115406 6.038541 43 H 4.442784 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844454 4.210682 46 H 6.176912 4.172754 2.770279 2.157228 1.088271 47 H 6.753308 4.687073 3.498906 2.164192 1.088442 48 H 5.815891 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265297 6.738287 27 C 4.829363 7.190207 6.534544 10.544222 7.368995 28 C 6.072513 8.468569 7.878818 11.887786 8.745109 29 C 6.522275 8.910681 8.509506 12.907528 9.521501 30 C 5.827669 8.132341 7.910470 12.688690 9.048797 31 C 4.498515 6.779372 6.559884 11.431731 7.715896 32 H 7.053434 8.487891 7.718807 10.087110 8.021646 33 H 5.477094 7.190430 7.022127 11.446163 8.014740 34 H 2.480547 4.225110 3.214552 7.094109 3.811792 35 H 2.117327 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720408 2.721641 4.571085 2.155369 38 H 6.851590 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030526 2.676092 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812458 6.928049 42 H 7.579574 9.970450 9.581587 13.930225 10.590079 43 H 6.472315 8.680227 8.600140 13.560188 9.809273 44 H 3.046101 4.663362 4.600725 9.539944 5.745628 45 H 2.628579 3.926650 3.452492 7.857424 4.313123 46 H 2.745294 4.784961 4.142596 8.473570 5.016038 47 H 2.699471 4.527526 4.395825 9.379231 5.559904 48 H 3.427650 5.714223 5.375809 10.151164 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015830 9.055595 9.005371 7.893690 6.682495 27 C 8.709640 9.623436 9.377882 8.150411 7.057274 28 C 10.086560 11.005056 10.741857 9.496082 8.423456 29 C 10.820809 11.836197 11.701157 10.515103 9.365093 30 C 10.277852 11.387051 11.412436 10.324433 9.092507 31 C 8.921398 10.049844 10.130364 9.091868 7.832090 32 H 8.938095 9.501655 9.225499 8.337942 7.698468 33 H 8.978849 10.029907 10.219515 9.387457 8.259655 34 H 5.154786 6.032429 5.850373 4.711607 3.528602 35 H 6.801297 8.063397 8.378332 7.512412 6.140478 36 H 2.911343 4.235942 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079686 41 H 8.291198 9.093163 8.715180 7.431270 6.435697 42 H 11.895521 12.902293 12.741567 11.536101 10.405664 43 H 10.987078 12.146549 12.256958 11.219068 9.957270 44 H 6.704995 7.876267 8.210064 7.452353 6.204471 45 H 5.303683 6.351532 6.569743 5.802741 4.636787 46 H 6.366107 7.340951 7.213154 6.059857 4.840176 47 H 6.751256 7.895267 8.042099 7.079192 5.778750 48 H 7.782358 8.869576 8.853191 7.735884 6.466295 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153514 5.153264 5.736271 6.288633 6.283304 33 H 3.376224 4.281181 4.708268 4.423106 3.540904 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235175 8.258833 9.530386 9.937288 9.110481 37 H 8.322769 9.153664 10.512751 11.131987 10.466610 38 H 10.034776 10.649467 12.031928 12.830862 12.333500 39 H 8.112810 8.187435 9.485099 10.598487 10.547786 40 H 5.856732 6.111271 7.459371 8.456313 8.280006 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996693 4.612984 5.524558 5.913840 5.448509 48 H 2.664248 3.040053 3.796812 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739184 0.000000 33 H 2.919808 4.151888 0.000000 34 H 4.416841 5.368467 5.232422 0.000000 35 H 2.801574 7.009695 4.402313 3.495439 0.000000 36 H 7.760877 9.333918 8.027181 5.261093 5.198827 37 H 9.092233 9.379499 9.047707 5.700482 6.826217 38 H 10.981852 10.316920 10.832717 7.061360 8.935768 39 H 9.387664 8.350535 9.762169 4.972647 8.039953 40 H 7.076335 7.173816 7.733732 2.705612 5.586092 41 H 3.358089 5.071141 4.978611 3.152769 4.414232 42 H 3.376666 6.974644 5.196612 6.903840 5.945102 43 H 2.129151 6.963910 3.774038 6.532879 4.527394 44 H 2.968444 5.152021 2.547920 3.531935 2.452935 45 H 4.131426 4.675692 3.710347 2.390068 3.254260 46 H 4.352828 7.437200 6.381837 2.560847 3.053911 47 H 4.501097 8.582600 6.690334 3.847678 2.510263 48 H 3.199827 7.603754 5.766091 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688528 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180133 8.846334 10.142952 7.364173 5.437885 42 H 10.992449 12.210108 13.901702 11.580871 9.477867 43 H 9.605451 11.090988 13.059179 11.496336 9.191063 44 H 5.524091 6.711354 8.681666 7.993093 5.787317 45 H 4.824055 5.490443 7.199777 6.328488 4.282877 46 H 5.802480 6.807016 8.362262 6.283841 3.965546 47 H 5.430540 6.941645 8.820981 7.491667 5.123275 48 H 6.718708 8.074662 9.859141 7.989110 5.622496 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181937 6.118737 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650570 4.327993 47 H 4.723716 6.817596 6.074913 4.769187 4.904308 48 H 3.318255 5.105215 4.706135 4.427610 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190653572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792226475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000014 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2731 374. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2370. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1365 31. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000355 0.000003713 0.000001159 2 9 0.000002148 0.000003309 0.000001538 3 9 -0.000001413 -0.000001094 -0.000000633 4 8 -0.000000749 -0.000000822 -0.000000457 5 7 0.000003867 -0.000000821 0.000000140 6 7 0.000003326 -0.000002430 0.000000023 7 7 0.000005438 -0.000001986 0.000000227 8 7 -0.000001231 0.000000671 0.000000382 9 7 -0.000003100 -0.000005867 -0.000002449 10 6 0.000004216 -0.000003655 -0.000000074 11 6 0.000004305 -0.000000084 0.000001132 12 6 0.000002071 0.000000174 0.000000522 13 6 0.000000432 0.000000619 0.000000251 14 6 -0.000000790 0.000002205 0.000000499 15 6 -0.000002549 0.000002591 0.000000334 16 6 -0.000000222 0.000002160 0.000000698 17 6 -0.000000238 0.000002567 0.000000730 18 6 -0.000000831 0.000000926 -0.000000251 19 6 -0.000002746 -0.000004736 -0.000002141 20 6 -0.000001388 -0.000000512 -0.000000461 21 6 -0.000001033 -0.000000499 -0.000000603 22 6 -0.000001292 -0.000001962 -0.000000892 23 6 -0.000002324 -0.000003274 -0.000001542 24 6 -0.000002671 -0.000003328 -0.000001489 25 6 -0.000002495 -0.000001790 -0.000001006 26 6 0.000000435 0.000000761 0.000000429 27 6 -0.000000426 -0.000000213 -0.000000477 28 6 -0.000000666 -0.000000014 0.000000198 29 6 0.000000495 0.000001221 0.000000457 30 6 0.000001461 0.000002415 0.000000736 31 6 0.000001144 0.000002294 0.000001117 32 1 0.000004619 -0.000004592 -0.000000572 33 1 0.000004759 0.000000699 0.000001192 34 1 -0.000000928 -0.000000823 -0.000000398 35 1 -0.000000033 0.000003567 0.000001094 36 1 -0.000000234 0.000003079 0.000000891 37 1 -0.000000316 0.000000524 0.000000122 38 1 -0.000001095 -0.000001909 -0.000000820 39 1 -0.000003422 -0.000004363 -0.000002069 40 1 -0.000002618 -0.000001913 -0.000001095 41 1 -0.000001347 -0.000001252 -0.000000709 42 1 0.000000387 0.000001421 0.000000581 43 1 0.000002091 0.000003443 0.000001532 44 1 0.000002754 0.000001721 0.000001064 45 1 0.000002117 0.000000000 0.000000468 46 1 -0.000003408 0.000001404 -0.000000232 47 1 -0.000003410 0.000003649 0.000000497 48 1 -0.000002736 0.000002804 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000085 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= -9.55D-12 DEPred=-1.27D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.25435977D-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: 0.27816 0.72184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 -0.00000 0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 -0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86650 A24 1.90107 0.00000 0.00000 -0.00000 0.00000 1.90107 A25 1.93935 -0.00000 -0.00000 -0.00000 -0.00000 1.93935 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 0.00000 -0.00000 0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 -0.00000 0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 -0.00000 -0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 -0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A54 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0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 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 0.000027 0.000004 NO Predicted change in Energy=-4.093027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901570 8.100677 6.703111 2 9 0 -1.707134 11.025987 3.033204 3 9 0 2.316898 9.183275 -0.078973 4 8 0 1.179266 8.317531 4.484311 5 7 0 1.080581 11.284212 4.983508 6 7 0 2.361975 11.070284 5.345111 7 7 0 2.167762 13.017908 4.215784 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572290 4.011948 12.032597 10 6 0 2.969819 12.136998 4.863573 11 6 0 0.986152 12.441973 4.309062 12 6 0 0.046448 10.312763 5.238650 13 6 0 0.063908 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393503 15 6 0 -1.256772 7.085939 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169917 7.374446 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818159 4.523551 11.316137 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204465 6.282034 10.080697 22 6 0 0.690288 5.670400 10.936740 23 6 0 1.888762 5.153201 10.434669 24 6 0 2.176277 5.255945 9.071140 25 6 0 1.271775 5.867293 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219464 9.178804 1.991248 28 6 0 1.313087 9.636221 0.689989 29 6 0 0.414738 10.538072 0.151305 30 6 0 -0.614914 11.000275 0.959070 31 6 0 -0.705584 10.541013 2.257564 32 1 0 4.028937 12.287425 4.991124 33 1 0 0.050764 12.814647 3.926067 34 1 0 1.005181 7.864185 5.326172 35 1 0 -2.084650 8.969949 4.122707 36 1 0 -2.727090 7.230715 8.979671 37 1 0 -1.118498 6.693085 10.485070 38 1 0 0.472172 5.595915 11.992044 39 1 0 3.102224 4.855730 8.684545 40 1 0 1.487719 5.941827 7.167879 41 1 0 1.940021 8.476305 2.378062 42 1 0 0.523890 10.870672 -0.869990 43 1 0 -1.342558 11.711146 0.596740 44 1 0 -0.908162 10.830486 5.204907 45 1 0 0.196300 9.918724 6.241035 46 1 0 -0.403642 6.452333 3.719974 47 1 0 -2.170094 6.510808 3.625972 48 1 0 -1.192594 7.383750 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380470 3.411997 5.618819 3.010006 0.000000 6 N 6.194162 4.680227 5.743128 3.117279 1.348515 7 N 7.487596 4.514540 5.759478 4.810695 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572117 13.229087 9.013391 10.429961 10 C 7.358600 5.143782 5.794786 4.235357 2.076258 11 C 6.300215 3.299488 5.625375 4.132679 1.343207 12 C 3.965953 2.906498 5.891333 2.415213 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477071 4.996612 5.948162 18 C 2.538659 6.272748 8.765817 4.104601 5.463185 19 C 8.172585 11.461541 12.321234 7.984616 9.424856 20 C 3.975885 7.546074 9.495914 4.779377 6.238427 21 C 4.689341 8.627297 10.862474 6.113713 7.256340 22 C 6.060636 9.843567 11.676133 6.991440 8.191959 23 C 6.749772 10.109489 11.267717 6.776660 8.243641 24 C 6.283676 9.210371 9.958326 5.604136 7.365412 25 C 4.971443 7.900713 9.000710 4.471121 6.314640 26 C 5.202105 2.364524 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828651 2.344278 3.602020 4.779490 4.376234 31 C 5.526344 1.356437 4.054412 3.668097 3.342678 32 H 8.275971 6.190896 6.186494 4.912998 3.114369 33 H 6.216893 2.662089 5.861960 4.670033 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550514 6.053845 6.848250 37 H 4.411788 8.640071 11.384287 6.627793 7.495438 38 H 6.754908 10.700274 12.727200 8.017058 9.046904 39 H 7.106427 9.650889 9.805286 5.772677 7.688310 40 H 4.913502 7.290495 7.981941 3.597311 5.786046 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263179 2.557092 4.498704 5.743642 5.029672 44 H 3.697316 2.322255 6.405756 3.345379 2.051825 45 H 3.621547 3.890922 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412151 2.562962 5.210230 47 H 3.539989 4.577395 6.403264 3.901180 5.932553 48 H 4.648202 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798338 12.007605 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852387 0.000000 11 C 2.201777 1.317803 5.759591 11.722049 2.082169 12 C 2.438614 3.586648 3.289177 9.914108 3.466210 13 C 3.203344 4.417494 2.956320 9.966143 4.225888 14 C 4.645505 5.818997 2.463980 10.009662 5.716438 15 C 5.694650 6.888340 3.133749 10.287108 6.728800 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451683 8.094556 2.300774 7.744592 7.705986 18 C 5.729332 7.612620 1.376286 6.844229 7.034471 19 C 8.872484 11.090182 6.465631 1.159209 9.981140 20 C 6.207571 8.282579 2.455603 5.378172 7.503034 21 C 7.206922 9.241031 3.728766 4.819448 8.460204 22 C 7.951075 10.066780 4.867131 3.501042 9.159503 23 C 7.819169 10.030254 5.070981 2.586522 8.998845 24 C 6.908279 9.155470 4.228859 3.502371 8.104456 25 C 6.045048 8.245778 2.849542 4.821491 7.312942 26 C 3.636320 4.166632 4.412748 11.318211 4.269677 27 C 4.016395 4.537240 5.171994 11.535202 4.479387 28 C 4.982657 4.959587 6.514444 12.860451 5.139791 29 C 5.572307 5.073724 7.181166 13.918532 5.593789 30 C 5.301333 4.735010 6.659631 13.747450 5.421033 31 C 4.384403 4.269163 5.337221 12.509202 4.779858 32 H 2.094159 2.144465 6.873708 10.875403 1.077325 33 H 3.224622 2.146377 6.090476 12.474152 3.139906 34 H 3.481425 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010552 36 H 7.338318 8.952419 3.340273 7.704739 8.571385 37 H 7.595574 9.492463 4.074239 5.620215 8.829029 38 H 8.815996 10.882612 5.825165 3.481569 9.991952 39 H 7.093692 9.352230 4.862516 3.484591 8.224003 40 H 5.512520 7.697289 2.492322 5.633413 6.773964 41 H 3.963604 4.904615 4.925250 10.761265 4.543008 42 H 6.484280 5.760038 8.249715 14.926874 6.360809 43 H 6.056509 5.208402 7.413726 14.635989 6.081431 44 H 3.281914 3.901858 3.765088 10.638809 4.106363 45 H 2.611307 4.194431 2.693090 8.934735 3.809272 46 H 5.622738 7.068573 2.925831 9.532220 6.708463 47 H 6.654616 7.842655 3.442584 10.482872 7.720387 48 H 5.887545 6.796170 4.133666 11.228736 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056055 4.643762 4.773401 3.903998 4.683938 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731112 8.839299 8.886174 8.882827 9.191956 20 C 7.543381 5.242821 5.252543 4.913265 5.438684 21 C 8.524916 6.305168 6.508583 6.130837 6.726971 22 C 9.479866 7.377960 7.568581 7.321302 7.830577 23 C 9.563680 7.550749 7.589124 7.509246 7.869106 24 C 8.702459 6.692948 6.547907 6.559343 6.807033 25 C 7.656884 5.492786 5.293710 5.201153 5.506821 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009360 3.634206 2.525313 3.555683 3.569901 28 C 4.590950 4.769948 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567135 33 H 1.077275 2.825300 3.694084 4.707779 5.892536 34 H 4.689459 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922119 5.584512 5.823331 4.937120 5.689491 37 H 8.696111 6.479513 6.811945 6.305568 7.012094 38 H 10.303442 8.248529 8.534347 8.253701 8.807564 39 H 9.009645 7.140810 6.878916 7.027152 7.141867 40 H 7.118730 4.990418 4.561746 4.567498 4.733098 41 H 4.512777 3.891165 2.721137 3.781800 3.657691 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544229 7.369001 28 C 6.072513 8.468572 7.878822 11.887795 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827669 8.132344 7.910470 12.688687 9.048796 31 C 4.498515 6.779375 6.559883 11.431726 7.715894 32 H 7.053440 8.487922 7.718821 10.087097 8.021652 33 H 5.477093 7.190432 7.022118 11.446130 8.014722 34 H 2.480549 4.225118 3.214558 7.094111 3.811796 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274644 9.812471 6.928058 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560183 9.809270 44 H 3.046099 4.663370 4.600718 9.539918 5.745613 45 H 2.628584 3.926670 3.452491 7.857397 4.313110 46 H 2.745295 4.784958 4.142605 8.473601 5.016056 47 H 2.699470 4.527515 4.395830 9.379258 5.559919 48 H 3.427649 5.714217 5.375814 10.151188 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893682 6.682487 27 C 8.709652 9.623448 9.377889 8.150411 7.057273 28 C 10.086571 11.005068 10.741865 9.496084 8.423456 29 C 10.820817 11.836206 11.701160 10.515101 9.365090 30 C 10.277857 11.387055 11.412434 10.324425 9.092499 31 C 8.921402 10.049846 10.130359 9.091858 7.832080 32 H 8.938130 9.501681 9.225491 8.337901 7.698432 33 H 8.978844 10.029895 10.219486 9.387415 8.259617 34 H 5.154798 6.032439 5.850375 4.711599 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291214 9.093179 8.715192 7.431274 6.435699 42 H 11.895530 12.902302 12.741572 11.536100 10.405662 43 H 10.987080 12.146550 12.256953 11.219058 9.957261 44 H 6.704993 7.876258 8.210040 7.452317 6.204436 45 H 5.303689 6.351529 6.569718 5.802698 4.636745 46 H 6.366119 7.340969 7.213182 6.059894 4.840210 47 H 6.751259 7.895277 8.042123 7.079228 5.778784 48 H 7.782365 8.869588 8.853212 7.735912 6.466320 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153498 5.153244 5.736243 6.288603 6.283277 33 H 3.376244 4.281208 4.708297 4.423133 3.540925 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235180 8.258838 9.530389 9.937291 9.110484 37 H 8.322783 9.153681 10.512767 11.132001 10.466621 38 H 10.034786 10.649482 12.031944 12.830874 12.333507 39 H 8.112796 8.187429 9.485096 10.598480 10.547773 40 H 5.856715 6.111260 7.459364 8.456304 8.279993 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739163 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009689 4.402313 3.495440 0.000000 36 H 7.760881 9.333956 8.027184 5.261102 5.198824 37 H 9.092244 9.379561 9.047719 5.700501 6.826216 38 H 10.981858 10.316965 10.832713 7.061374 8.935767 39 H 9.387648 8.350464 9.762115 4.972631 8.039952 40 H 7.076319 7.173749 7.733683 2.705585 5.586092 41 H 3.358089 5.071125 4.978637 3.152772 4.414232 42 H 3.376666 6.974611 5.196639 6.903842 5.945103 43 H 2.129151 6.963883 3.774054 6.532879 4.527394 44 H 2.968444 5.152022 2.547914 3.531930 2.452933 45 H 4.131426 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437196 6.381850 2.560856 3.053911 47 H 4.501098 8.582595 6.690341 3.847685 2.510264 48 H 3.199828 7.603743 5.766105 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846355 10.142972 7.364171 5.437877 42 H 10.992451 12.210121 13.901714 11.580867 9.477860 43 H 9.605453 11.090997 13.059183 11.496321 9.191049 44 H 5.524101 6.711367 8.681664 7.993046 5.787270 45 H 4.824078 5.490471 7.199784 6.328431 4.282816 46 H 5.802474 6.807019 8.362276 6.283885 3.965592 47 H 5.430525 6.941635 8.820984 7.491714 5.123323 48 H 6.718700 8.074662 9.859149 7.989144 5.622529 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074914 4.769185 4.904311 48 H 3.318257 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190818566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792391498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000012 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2755 395. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2370 627. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000023 0.000003834 0.000001198 2 9 0.000002241 0.000003247 0.000001477 3 9 -0.000001373 -0.000001118 -0.000000665 4 8 -0.000000676 -0.000000837 -0.000000397 5 7 0.000003233 -0.000000788 0.000000354 6 7 0.000003217 -0.000002613 -0.000000098 7 7 0.000005246 -0.000002085 0.000000402 8 7 -0.000001138 0.000000752 0.000000020 9 7 -0.000003081 -0.000005907 -0.000002478 10 6 0.000004445 -0.000003123 -0.000000164 11 6 0.000004604 -0.000000561 0.000000804 12 6 0.000002202 0.000000405 0.000000575 13 6 0.000000291 0.000000738 0.000000245 14 6 -0.000000704 0.000002318 0.000000598 15 6 -0.000002649 0.000002556 0.000000272 16 6 -0.000000668 0.000002189 0.000000517 17 6 -0.000000372 0.000002537 0.000000734 18 6 -0.000000976 0.000000934 0.000000141 19 6 -0.000002828 -0.000004656 -0.000002150 20 6 -0.000001423 -0.000000497 -0.000000477 21 6 -0.000000961 -0.000000524 -0.000000341 22 6 -0.000001358 -0.000001908 -0.000000902 23 6 -0.000002308 -0.000003303 -0.000001464 24 6 -0.000002729 -0.000003331 -0.000001566 25 6 -0.000002283 -0.000001936 -0.000001071 26 6 0.000000244 0.000000945 0.000000347 27 6 -0.000000611 -0.000000220 -0.000000133 28 6 -0.000000552 0.000000027 -0.000000142 29 6 0.000000381 0.000001305 0.000000502 30 6 0.000001340 0.000002362 0.000001108 31 6 0.000001375 0.000002116 0.000000918 32 1 0.000004644 -0.000004629 -0.000000519 33 1 0.000004918 0.000000741 0.000001244 34 1 -0.000000890 -0.000000833 -0.000000444 35 1 0.000000034 0.000003446 0.000001117 36 1 -0.000000223 0.000003020 0.000000917 37 1 -0.000000302 0.000000573 0.000000118 38 1 -0.000001086 -0.000001868 -0.000000849 39 1 -0.000003407 -0.000004408 -0.000002097 40 1 -0.000002623 -0.000001937 -0.000001155 41 1 -0.000001297 -0.000001272 -0.000000666 42 1 0.000000428 0.000001407 0.000000538 43 1 0.000002110 0.000003419 0.000001514 44 1 0.000002897 0.000001650 0.000001115 45 1 0.000002114 -0.000000014 0.000000412 46 1 -0.000003382 0.000001405 -0.000000242 47 1 -0.000003339 0.000003693 0.000000497 48 1 -0.000002702 0.000002749 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005907 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000028 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= 2.73D-11 DEPred=-4.09D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.62636827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73398 0.26602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 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-0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -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 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.320229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100684 6.703114 2 9 0 -1.707137 11.025983 3.033200 3 9 0 2.316903 9.183276 -0.078970 4 8 0 1.179267 8.317535 4.484314 5 7 0 1.080577 11.284216 4.983508 6 7 0 2.361970 11.070292 5.345119 7 7 0 2.167758 13.017911 4.215783 8 7 0 -0.478476 7.325599 6.511441 9 7 0 3.572287 4.011936 12.032592 10 6 0 2.969814 12.137005 4.863580 11 6 0 0.986149 12.441975 4.309057 12 6 0 0.046445 10.312766 5.238650 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316076 4.393503 15 6 0 -1.256767 7.085937 3.485357 16 6 0 -1.425138 7.892692 5.822011 17 6 0 -2.169914 7.374453 8.070355 18 6 0 -0.876121 7.028284 7.795047 19 6 0 2.818157 4.523542 11.316134 20 6 0 0.069866 6.386679 8.713199 21 6 0 -0.204459 6.282043 10.080698 22 6 0 0.690294 5.670405 10.936740 23 6 0 1.888761 5.153195 10.434666 24 6 0 2.176271 5.255931 9.071136 25 6 0 1.271770 5.867281 8.223118 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219467 9.178806 1.991250 28 6 0 1.313090 9.636221 0.689990 29 6 0 0.414739 10.538069 0.151304 30 6 0 -0.614915 11.000270 0.959067 31 6 0 -0.705585 10.541010 2.257562 32 1 0 4.028931 12.287435 4.991135 33 1 0 0.050762 12.814646 3.926057 34 1 0 1.005182 7.864189 5.326174 35 1 0 -2.084650 8.969947 4.122705 36 1 0 -2.727086 7.230725 8.979675 37 1 0 -1.118486 6.693102 10.485073 38 1 0 0.472181 5.595927 11.992046 39 1 0 3.102213 4.855707 8.684539 40 1 0 1.487710 5.941809 7.167875 41 1 0 1.940024 8.476309 2.378065 42 1 0 0.523891 10.870668 -0.869991 43 1 0 -1.342560 11.711140 0.596736 44 1 0 -0.908167 10.830488 5.204904 45 1 0 0.196294 9.918728 6.241035 46 1 0 -0.403637 6.452333 3.719977 47 1 0 -2.170088 6.510805 3.625974 48 1 0 -1.192588 7.383747 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650086 4.215774 4.781975 0.000000 5 N 5.380464 3.411999 5.618820 3.010005 0.000000 6 N 6.194153 4.680231 5.743135 3.117280 1.348515 7 N 7.487589 4.514543 5.759477 4.810692 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520606 9 N 9.329093 12.572121 13.229084 9.013391 10.429969 10 C 7.358592 5.143785 5.794791 4.235357 2.076258 11 C 6.300209 3.299489 5.625372 4.132676 1.343207 12 C 3.965946 2.906499 5.891333 2.415213 1.441611 13 C 3.993323 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753536 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238651 9.477070 4.996610 5.948156 18 C 2.538659 6.272748 8.765816 4.104600 5.463184 19 C 8.172584 11.461545 12.321232 7.984616 9.424863 20 C 3.975885 7.546076 9.495912 4.779376 6.238429 21 C 4.689342 8.627296 10.862470 6.113709 7.256335 22 C 6.060636 9.843568 11.676129 6.991437 8.191957 23 C 6.749771 10.109492 11.267715 6.776660 8.243647 24 C 6.283676 9.210376 9.958326 5.604139 7.365424 25 C 4.971442 7.900718 9.000710 4.471125 6.314651 26 C 5.202104 2.364524 3.614915 2.348165 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737244 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526342 1.356437 4.054412 3.668097 3.342680 32 H 8.275962 6.190900 6.186502 4.912998 3.114369 33 H 6.216890 2.662088 5.861952 4.670029 2.126249 34 H 4.149045 4.755140 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088780 3.348067 4.014410 36 H 2.443359 7.127752 10.550513 6.053843 6.848244 37 H 4.411789 8.640068 11.384282 6.627787 7.495427 38 H 6.754909 10.700274 12.727195 8.017054 9.046899 39 H 7.106426 9.650896 9.805287 5.772683 7.688327 40 H 4.913501 7.290501 7.981944 3.597320 5.786063 41 H 6.502933 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263177 2.557091 4.498704 5.743642 5.029675 44 H 3.697310 2.322255 6.405755 3.345379 2.051825 45 H 3.621539 3.890922 6.706738 2.572182 2.056183 46 H 4.225614 4.805107 5.412151 2.562962 5.210230 47 H 3.539995 4.577395 6.403264 3.901180 5.932553 48 H 4.648206 3.725873 4.679932 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798344 12.007614 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852393 0.000000 11 C 2.201777 1.317803 5.759594 11.722058 2.082169 12 C 2.438614 3.586647 3.289180 9.914115 3.466210 13 C 3.203346 4.417493 2.956322 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009661 5.716439 15 C 5.694651 6.888339 3.133746 10.287102 6.728801 16 C 4.966563 6.461946 1.301183 8.865993 6.184528 17 C 6.451675 8.094551 2.300774 7.744592 7.705979 18 C 5.729329 7.612619 1.376286 6.844229 7.034469 19 C 8.872489 11.090190 6.465631 1.159209 9.981145 20 C 6.207570 8.282581 2.455603 5.378171 7.503033 21 C 7.206913 9.241026 3.728765 4.819448 8.460196 22 C 7.951069 10.066778 4.867131 3.501042 9.159498 23 C 7.819172 10.030260 5.070981 2.586522 8.998849 24 C 6.908291 9.155483 4.228859 3.502371 8.104469 25 C 6.045059 8.245789 2.849542 4.821491 7.312953 26 C 3.636324 4.166632 4.412748 11.318212 4.269680 27 C 4.016400 4.537239 5.171994 11.535201 4.479390 28 C 4.982663 4.959587 6.514444 12.860449 5.139796 29 C 5.572314 5.073725 7.181166 13.918531 5.593795 30 C 5.301339 4.735013 6.659631 13.747452 5.421039 31 C 4.384408 4.269165 5.337222 12.509205 4.779862 32 H 2.094159 2.144465 6.873708 10.875409 1.077325 33 H 3.224622 2.146377 6.090479 12.474162 3.139906 34 H 3.481426 5.398649 1.973874 8.148982 4.725540 35 H 5.067363 5.871768 3.315076 10.915544 6.010553 36 H 7.338308 8.952413 3.340273 7.704739 8.571376 37 H 7.595558 9.492451 4.074238 5.620215 8.829013 38 H 8.815986 10.882605 5.825165 3.481569 9.991942 39 H 7.093712 9.352249 4.862516 3.484591 8.224023 40 H 5.512541 7.697307 2.492322 5.633413 6.773984 41 H 3.963608 4.904612 4.925249 10.761263 4.543010 42 H 6.484287 5.760039 8.249715 14.926874 6.360816 43 H 6.056514 5.208406 7.413727 14.635992 6.081438 44 H 3.281914 3.901858 3.765092 10.638817 4.106363 45 H 2.611305 4.194431 2.693093 8.934743 3.809271 46 H 5.622740 7.068572 2.925827 9.532212 6.708464 47 H 6.654617 7.842654 3.442581 10.482864 7.720388 48 H 5.887547 6.796170 4.133664 11.228730 6.766914 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056052 4.643758 4.773399 3.903998 4.683940 18 C 6.702852 4.263112 4.240456 3.656938 4.326852 19 C 10.731120 8.839305 8.886176 8.882826 9.191950 20 C 7.543384 5.242824 5.252543 4.913265 5.438681 21 C 8.524913 6.305166 6.508580 6.130836 6.726970 22 C 9.479866 7.377960 7.568580 7.321301 7.830574 23 C 9.563687 7.550755 7.589125 7.509246 7.869100 24 C 8.702471 6.692958 6.547912 6.559343 6.807026 25 C 7.656895 5.492796 5.293714 5.201153 5.506814 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009356 3.634206 2.525313 3.555683 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567136 33 H 1.077275 2.825300 3.694081 4.707778 5.892533 34 H 4.689458 2.631040 1.919767 2.487341 3.018394 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922115 5.584507 5.823329 4.937121 5.689493 37 H 8.696102 6.479506 6.811940 6.305567 7.012095 38 H 10.303438 8.248526 8.534344 8.253700 8.807563 39 H 9.009663 7.140824 6.878922 7.027152 7.141858 40 H 7.118747 4.990433 4.561754 4.567498 4.733088 41 H 4.512772 3.891165 2.721137 3.781800 3.657691 42 H 5.431872 6.152617 5.413148 6.115406 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844456 4.210683 46 H 6.176919 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265298 6.738288 27 C 4.829364 7.190210 6.534547 10.544228 7.369000 28 C 6.072513 8.468571 7.878821 11.887793 8.745113 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688689 9.048796 31 C 4.498515 6.779374 6.559883 11.431727 7.715895 32 H 7.053438 8.487913 7.718817 10.087101 8.021650 33 H 5.477093 7.190431 7.022120 11.446139 8.014726 34 H 2.480549 4.225116 3.214556 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720405 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274643 9.812469 6.928056 42 H 7.579574 9.970451 9.581589 13.930230 10.590081 43 H 6.472315 8.680228 8.600139 13.560185 9.809271 44 H 3.046100 4.663367 4.600720 9.539925 5.745617 45 H 2.628583 3.926664 3.452491 7.857405 4.313113 46 H 2.745294 4.784959 4.142602 8.473593 5.016051 47 H 2.699471 4.527518 4.395829 9.379251 5.559915 48 H 3.427649 5.714218 5.375813 10.151182 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055600 9.005371 7.893685 6.682490 27 C 8.709649 9.623446 9.377888 8.150412 7.057274 28 C 10.086568 11.005065 10.741863 9.496085 8.423457 29 C 10.820815 11.836204 11.701160 10.515103 9.365092 30 C 10.277855 11.387054 11.412435 10.324428 9.092502 31 C 8.921401 10.049846 10.130361 9.091861 7.832084 32 H 8.938119 9.501673 9.225494 8.337914 7.698443 33 H 8.978844 10.029897 10.219494 9.387427 8.259628 34 H 5.154795 6.032436 5.850375 4.711602 3.528596 35 H 6.801296 8.063396 8.378332 7.512411 6.140478 36 H 2.911340 4.235940 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291210 9.093175 8.715190 7.431274 6.435700 42 H 11.895527 12.902299 12.741572 11.536102 10.405664 43 H 10.987079 12.146549 12.256955 11.219062 9.957264 44 H 6.704993 7.876260 8.210047 7.452328 6.204447 45 H 5.303687 6.351529 6.569725 5.802711 4.636758 46 H 6.366116 7.340964 7.213175 6.059884 4.840201 47 H 6.751259 7.895275 8.042117 7.079219 5.778775 48 H 7.782363 8.869585 8.853207 7.735905 6.466314 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153502 5.153249 5.736251 6.288611 6.283285 33 H 3.376239 4.281201 4.708289 4.423126 3.540920 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937290 9.110483 37 H 8.322779 9.153676 10.512762 11.131996 10.466617 38 H 10.034783 10.649478 12.031939 12.830871 12.333505 39 H 8.112801 8.187432 9.485098 10.598484 10.547778 40 H 5.856721 6.111265 7.459367 8.456308 8.279998 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524559 5.913841 5.448510 48 H 2.664249 3.040054 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739169 0.000000 33 H 2.919821 4.151888 0.000000 34 H 4.416840 5.368465 5.232425 0.000000 35 H 2.801574 7.009691 4.402313 3.495440 0.000000 36 H 7.760880 9.333945 8.027183 5.261099 5.198824 37 H 9.092240 9.379543 9.047714 5.700496 6.826216 38 H 10.981856 10.316952 10.832713 7.061370 8.935766 39 H 9.387653 8.350486 9.762131 4.972637 8.039953 40 H 7.076324 7.173769 7.733698 2.705594 5.586093 41 H 3.358089 5.071128 4.978630 3.152771 4.414233 42 H 3.376666 6.974620 5.196632 6.903841 5.945102 43 H 2.129151 6.963891 3.774050 6.532879 4.527394 44 H 2.968444 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390063 3.254261 46 H 4.352828 7.437197 6.381846 2.560854 3.053911 47 H 4.501097 8.582596 6.690339 3.847684 2.510263 48 H 3.199827 7.603746 5.766102 3.659103 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267786 0.000000 38 H 4.688524 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846349 10.142967 7.364173 5.437881 42 H 10.992450 12.210117 13.901711 11.580870 9.477863 43 H 9.605452 11.090993 13.059181 11.496327 9.191054 44 H 5.524098 6.711362 8.681664 7.993060 5.787284 45 H 4.824071 5.490462 7.199781 6.328448 4.282834 46 H 5.802476 6.807019 8.362273 6.283874 3.965580 47 H 5.430529 6.941639 8.820984 7.491701 5.123310 48 H 6.718702 8.074662 9.859147 7.989135 5.622521 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327995 47 H 4.723717 6.817597 6.074913 4.769185 4.904310 48 H 3.318257 5.105216 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190559195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792132126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3236 2943. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003797 0.000001203 2 9 0.000002238 0.000003255 0.000001476 3 9 -0.000001399 -0.000001103 -0.000000656 4 8 -0.000000681 -0.000000811 -0.000000405 5 7 0.000003427 -0.000000810 0.000000384 6 7 0.000003178 -0.000002542 -0.000000151 7 7 0.000005284 -0.000001985 0.000000420 8 7 -0.000001115 0.000000820 -0.000000114 9 7 -0.000003148 -0.000005848 -0.000002538 10 6 0.000004414 -0.000003298 -0.000000136 11 6 0.000004519 -0.000000563 0.000000801 12 6 0.000002204 0.000000417 0.000000579 13 6 0.000000277 0.000000664 0.000000227 14 6 -0.000000731 0.000002314 0.000000646 15 6 -0.000002653 0.000002573 0.000000285 16 6 -0.000000688 0.000002181 0.000000505 17 6 -0.000000498 0.000002561 0.000000723 18 6 -0.000001002 0.000000931 0.000000185 19 6 -0.000002653 -0.000004786 -0.000001981 20 6 -0.000001388 -0.000000527 -0.000000420 21 6 -0.000001008 -0.000000520 -0.000000330 22 6 -0.000001437 -0.000001881 -0.000000900 23 6 -0.000002323 -0.000003278 -0.000001553 24 6 -0.000002705 -0.000003319 -0.000001601 25 6 -0.000002250 -0.000001932 -0.000001090 26 6 0.000000371 0.000000872 0.000000326 27 6 -0.000000603 -0.000000213 -0.000000178 28 6 -0.000000514 -0.000000048 -0.000000031 29 6 0.000000425 0.000001295 0.000000454 30 6 0.000001317 0.000002414 0.000001033 31 6 0.000001277 0.000002153 0.000001026 32 1 0.000004650 -0.000004613 -0.000000531 33 1 0.000004879 0.000000758 0.000001234 34 1 -0.000000886 -0.000000838 -0.000000437 35 1 0.000000042 0.000003451 0.000001113 36 1 -0.000000217 0.000003021 0.000000921 37 1 -0.000000297 0.000000553 0.000000113 38 1 -0.000001091 -0.000001884 -0.000000814 39 1 -0.000003396 -0.000004397 -0.000002092 40 1 -0.000002618 -0.000001923 -0.000001166 41 1 -0.000001330 -0.000001247 -0.000000685 42 1 0.000000424 0.000001419 0.000000521 43 1 0.000002102 0.000003432 0.000001515 44 1 0.000002859 0.000001663 0.000001106 45 1 0.000002112 -0.000000019 0.000000424 46 1 -0.000003378 0.000001400 -0.000000243 47 1 -0.000003334 0.000003692 0.000000494 48 1 -0.000002705 0.000002750 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005848 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000018 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= -5.00D-12 DEPred=-4.32D-12 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.28557515D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 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-0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.607935D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100678 6.703111 2 9 0 -1.707135 11.025986 3.033204 3 9 0 2.316900 9.183276 -0.078972 4 8 0 1.179266 8.317531 4.484311 5 7 0 1.080580 11.284213 4.983508 6 7 0 2.361974 11.070285 5.345113 7 7 0 2.167762 13.017909 4.215784 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572289 4.011947 12.032596 10 6 0 2.969818 12.136998 4.863575 11 6 0 0.986151 12.441973 4.309062 12 6 0 0.046448 10.312763 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256772 7.085939 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169917 7.374448 8.070353 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818159 4.523550 11.316137 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204463 6.282037 10.080697 22 6 0 0.690290 5.670402 10.936740 23 6 0 1.888762 5.153200 10.434668 24 6 0 2.176276 5.255942 9.071139 25 6 0 1.271774 5.867290 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313088 9.636222 0.689989 29 6 0 0.414738 10.538072 0.151305 30 6 0 -0.614914 11.000274 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028936 12.287426 4.991126 33 1 0 0.050763 12.814647 3.926066 34 1 0 1.005182 7.864185 5.326172 35 1 0 -2.084650 8.969949 4.122706 36 1 0 -2.727090 7.230718 8.979672 37 1 0 -1.118495 6.693090 10.485071 38 1 0 0.472175 5.595919 11.992045 39 1 0 3.102222 4.855725 8.684544 40 1 0 1.487717 5.941823 7.167878 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870672 -0.869990 43 1 0 -1.342558 11.711145 0.596739 44 1 0 -0.908163 10.830486 5.204906 45 1 0 0.196298 9.918724 6.241035 46 1 0 -0.403642 6.452333 3.719974 47 1 0 -2.170093 6.510807 3.625972 48 1 0 -1.192593 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380469 3.411997 5.618819 3.010006 0.000000 6 N 6.194160 4.680228 5.743129 3.117280 1.348515 7 N 7.487594 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572117 13.229086 9.013391 10.429962 10 C 7.358598 5.143782 5.794786 4.235357 2.076258 11 C 6.300214 3.299489 5.625375 4.132678 1.343207 12 C 3.965951 2.906498 5.891332 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753533 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238652 9.477071 4.996611 5.948160 18 C 2.538659 6.272748 8.765817 4.104601 5.463184 19 C 8.172585 11.461542 12.321234 7.984616 9.424857 20 C 3.975885 7.546074 9.495914 4.779377 6.238427 21 C 4.689342 8.627296 10.862473 6.113712 7.256338 22 C 6.060636 9.843567 11.676132 6.991439 8.191958 23 C 6.749772 10.109489 11.267717 6.776660 8.243641 24 C 6.283676 9.210372 9.958326 5.604136 7.365414 25 C 4.971443 7.900714 9.000710 4.471122 6.314641 26 C 5.202105 2.364524 3.614915 2.348164 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356436 4.054412 3.668097 3.342679 32 H 8.275969 6.190897 6.186495 4.912998 3.114369 33 H 6.216892 2.662089 5.861959 4.670033 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014409 36 H 2.443359 7.127752 10.550514 6.053845 6.848248 37 H 4.411789 8.640070 11.384286 6.627792 7.495434 38 H 6.754908 10.700273 12.727199 8.017057 9.046902 39 H 7.106427 9.650890 9.805286 5.772678 7.688313 40 H 4.913502 7.290496 7.981942 3.597313 5.786049 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697315 2.322255 6.405755 3.345379 2.051825 45 H 3.621545 3.890921 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412152 2.562962 5.210230 47 H 3.539990 4.577395 6.403265 3.901180 5.932553 48 H 4.648203 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798338 12.007606 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852387 0.000000 11 C 2.201777 1.317803 5.759591 11.722049 2.082169 12 C 2.438614 3.586648 3.289177 9.914109 3.466210 13 C 3.203344 4.417494 2.956321 9.966144 4.225888 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287108 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184528 17 C 6.451681 8.094554 2.300774 7.744592 7.705984 18 C 5.729331 7.612619 1.376286 6.844230 7.034470 19 C 8.872483 11.090182 6.465631 1.159209 9.981139 20 C 6.207570 8.282578 2.455603 5.378172 7.503033 21 C 7.206918 9.241029 3.728766 4.819448 8.460201 22 C 7.951073 10.066778 4.867131 3.501042 9.159501 23 C 7.819168 10.030254 5.070981 2.586522 8.998844 24 C 6.908280 9.155472 4.228859 3.502371 8.104458 25 C 6.045049 8.245780 2.849542 4.821491 7.312943 26 C 3.636321 4.166633 4.412748 11.318211 4.269678 27 C 4.016396 4.537240 5.171994 11.535202 4.479387 28 C 4.982658 4.959587 6.514444 12.860451 5.139792 29 C 5.572309 5.073724 7.181166 13.918532 5.593791 30 C 5.301335 4.735011 6.659631 13.747450 5.421035 31 C 4.384405 4.269164 5.337221 12.509203 4.779858 32 H 2.094159 2.144465 6.873707 10.875403 1.077325 33 H 3.224622 2.146377 6.090476 12.474153 3.139906 34 H 3.481425 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010552 36 H 7.338315 8.952417 3.340273 7.704739 8.571383 37 H 7.595569 9.492459 4.074239 5.620215 8.829024 38 H 8.815993 10.882609 5.825165 3.481569 9.991948 39 H 7.093696 9.352233 4.862516 3.484591 8.224006 40 H 5.512524 7.697292 2.492322 5.633413 6.773968 41 H 3.963605 4.904615 4.925250 10.761265 4.543008 42 H 6.484281 5.760038 8.249715 14.926874 6.360811 43 H 6.056510 5.208403 7.413726 14.635990 6.081433 44 H 3.281914 3.901858 3.765088 10.638810 4.106363 45 H 2.611306 4.194431 2.693090 8.934736 3.809272 46 H 5.622739 7.068574 2.925831 9.532219 6.708463 47 H 6.654616 7.842655 3.442584 10.482871 7.720387 48 H 5.887546 6.796171 4.133666 11.228736 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056054 4.643760 4.773400 3.903998 4.683939 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731113 8.839299 8.886175 8.882827 9.191955 20 C 7.543380 5.242821 5.252543 4.913265 5.438684 21 C 8.524914 6.305167 6.508582 6.130837 6.726972 22 C 9.479865 7.377959 7.568581 7.321302 7.830577 23 C 9.563680 7.550750 7.589124 7.509247 7.869105 24 C 8.702461 6.692950 6.547908 6.559344 6.807033 25 C 7.656886 5.492788 5.293711 5.201153 5.506820 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009360 3.634206 2.525313 3.555683 3.569901 28 C 4.590949 4.769948 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922117 5.584510 5.823330 4.937120 5.689492 37 H 8.696108 6.479511 6.811944 6.305568 7.012095 38 H 10.303439 8.248527 8.534346 8.253701 8.807564 39 H 9.009648 7.140813 6.878917 7.027152 7.141866 40 H 7.118733 4.990421 4.561748 4.567498 4.733097 41 H 4.512776 3.891165 2.721137 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157135 2.844456 4.210684 46 H 6.176921 4.172755 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887795 8.745114 29 C 6.522276 8.910684 8.509508 12.907532 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487919 7.718819 10.087096 8.021651 33 H 5.477093 7.190431 7.022118 11.446130 8.014722 34 H 2.480549 4.225118 3.214558 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812471 6.928058 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680228 8.600139 13.560183 9.809270 44 H 3.046100 4.663369 4.600718 9.539919 5.745613 45 H 2.628584 3.926668 3.452491 7.857398 4.313110 46 H 2.745295 4.784958 4.142605 8.473600 5.016056 47 H 2.699471 4.527516 4.395830 9.379258 5.559919 48 H 3.427649 5.714217 5.375814 10.151188 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893683 6.682487 27 C 8.709651 9.623448 9.377889 8.150411 7.057273 28 C 10.086571 11.005067 10.741864 9.496084 8.423456 29 C 10.820817 11.836205 11.701160 10.515101 9.365091 30 C 10.277856 11.387054 11.412434 10.324426 9.092500 31 C 8.921401 10.049846 10.130360 9.091858 7.832081 32 H 8.938126 9.501678 9.225491 8.337903 7.698433 33 H 8.978842 10.029894 10.219487 9.387417 8.259619 34 H 5.154798 6.032439 5.850375 4.711600 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235940 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715192 7.431275 6.435699 42 H 11.895529 12.902301 12.741572 11.536101 10.405663 43 H 10.987080 12.146549 12.256954 11.219059 9.957262 44 H 6.704992 7.876258 8.210041 7.452319 6.204438 45 H 5.303688 6.351528 6.569719 5.802701 4.636747 46 H 6.366119 7.340969 7.213181 6.059893 4.840209 47 H 6.751260 7.895277 8.042123 7.079227 5.778784 48 H 7.782365 8.869588 8.853212 7.735911 6.466319 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153499 5.153244 5.736244 6.288604 6.283279 33 H 3.376244 4.281207 4.708295 4.423132 3.540925 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322782 9.153680 10.512765 11.131999 10.466620 38 H 10.034785 10.649481 12.031942 12.830873 12.333506 39 H 8.112797 8.187430 9.485096 10.598481 10.547774 40 H 5.856716 6.111261 7.459365 8.456305 8.279994 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739164 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333953 8.027183 5.261101 5.198824 37 H 9.092242 9.379556 9.047716 5.700500 6.826216 38 H 10.981857 10.316961 10.832711 7.061373 8.935766 39 H 9.387649 8.350468 9.762118 4.972632 8.039953 40 H 7.076320 7.173752 7.733686 2.705587 5.586092 41 H 3.358089 5.071125 4.978636 3.152772 4.414233 42 H 3.376667 6.974613 5.196638 6.903842 5.945103 43 H 2.129151 6.963885 3.774053 6.532880 4.527394 44 H 2.968444 5.152022 2.547914 3.531931 2.452933 45 H 4.131425 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437197 6.381849 2.560856 3.053911 47 H 4.501098 8.582595 6.690341 3.847686 2.510263 48 H 3.199827 7.603744 5.766105 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846354 10.142971 7.364172 5.437879 42 H 10.992451 12.210120 13.901713 11.580868 9.477861 43 H 9.605452 11.090995 13.059182 11.496323 9.191050 44 H 5.524100 6.711365 8.681663 7.993049 5.787273 45 H 4.824076 5.490468 7.199782 6.328435 4.282820 46 H 5.802475 6.807020 8.362276 6.283884 3.965591 47 H 5.430526 6.941637 8.820985 7.491712 5.123322 48 H 6.718701 8.074662 9.859149 7.989143 5.622528 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241535 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190866119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792439054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 0.000000037 0.000003845 0.000001235 2 9 0.000002197 0.000003268 0.000001496 3 9 -0.000001469 -0.000001072 -0.000000606 4 8 -0.000000651 -0.000000814 -0.000000386 5 7 0.000003463 -0.000000907 0.000000524 6 7 0.000003202 -0.000002525 -0.000000252 7 7 0.000005303 -0.000001987 0.000000381 8 7 -0.000001061 0.000000779 -0.000000106 9 7 -0.000003119 -0.000005878 -0.000002524 10 6 0.000004357 -0.000003303 -0.000000009 11 6 0.000004515 -0.000000570 0.000000669 12 6 0.000002226 0.000000474 0.000000605 13 6 0.000000274 0.000000605 0.000000296 14 6 -0.000000705 0.000002319 0.000000648 15 6 -0.000002675 0.000002565 0.000000268 16 6 -0.000000734 0.000002158 0.000000595 17 6 -0.000000500 0.000002565 0.000000699 18 6 -0.000001015 0.000000969 0.000000147 19 6 -0.000002809 -0.000004674 -0.000002101 20 6 -0.000001381 -0.000000525 -0.000000430 21 6 -0.000001002 -0.000000511 -0.000000282 22 6 -0.000001374 -0.000001901 -0.000000919 23 6 -0.000002253 -0.000003321 -0.000001527 24 6 -0.000002748 -0.000003325 -0.000001534 25 6 -0.000002195 -0.000001979 -0.000001101 26 6 0.000000446 0.000000818 0.000000334 27 6 -0.000000556 -0.000000224 -0.000000232 28 6 -0.000000479 -0.000000052 -0.000000086 29 6 0.000000464 0.000001259 0.000000475 30 6 0.000001324 0.000002432 0.000000974 31 6 0.000001208 0.000002205 0.000000997 32 1 0.000004646 -0.000004611 -0.000000527 33 1 0.000004860 0.000000793 0.000001215 34 1 -0.000000912 -0.000000816 -0.000000459 35 1 0.000000033 0.000003456 0.000001096 36 1 -0.000000212 0.000003007 0.000000922 37 1 -0.000000294 0.000000570 0.000000110 38 1 -0.000001093 -0.000001868 -0.000000823 39 1 -0.000003417 -0.000004404 -0.000002099 40 1 -0.000002634 -0.000001933 -0.000001161 41 1 -0.000001346 -0.000001229 -0.000000671 42 1 0.000000422 0.000001415 0.000000531 43 1 0.000002092 0.000003430 0.000001519 44 1 0.000002830 0.000001672 0.000001111 45 1 0.000002112 -0.000000034 0.000000415 46 1 -0.000003362 0.000001403 -0.000000238 47 1 -0.000003321 0.000003707 0.000000498 48 1 -0.000002695 0.000002745 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.28806498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 -0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 -0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22898 -0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 0.00000 0.00000 0.08103 D14 -1.35971 -0.00000 0.00000 -0.00002 -0.00002 -1.35973 D15 2.78518 -0.00000 0.00000 -0.00002 -0.00002 2.78516 D16 0.73745 -0.00000 0.00000 -0.00002 -0.00002 0.73743 D17 1.69609 -0.00000 0.00000 -0.00002 -0.00002 1.69606 D18 -0.44221 -0.00000 0.00000 -0.00003 -0.00003 -0.44224 D19 -2.48994 -0.00000 0.00000 -0.00003 -0.00003 -2.48997 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 0.00000 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-0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.632969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100723 6.703129 2 9 0 -1.707152 11.025967 3.033179 3 9 0 2.316926 9.183277 -0.078952 4 8 0 1.179272 8.317560 4.484331 5 7 0 1.080555 11.284236 4.983511 6 7 0 2.361941 11.070328 5.345157 7 7 0 2.167741 13.017925 4.215779 8 7 0 -0.478477 7.325596 6.511440 9 7 0 3.572280 4.011883 12.032562 10 6 0 2.969788 12.137038 4.863613 11 6 0 0.986134 12.441979 4.309033 12 6 0 0.046424 10.312783 5.238646 13 6 0 0.063905 9.133641 4.236214 14 6 0 -1.255961 8.316074 4.393504 15 6 0 -1.256745 7.085930 3.485366 16 6 0 -1.425135 7.892699 5.822014 17 6 0 -2.169900 7.374488 8.070370 18 6 0 -0.876115 7.028296 7.795052 19 6 0 2.818151 4.523500 11.316111 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204430 6.282079 10.080704 22 6 0 0.690319 5.670428 10.936740 23 6 0 1.888758 5.153167 10.434651 24 6 0 2.176244 5.255867 9.071113 25 6 0 1.271746 5.867231 8.223102 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219478 9.178812 1.991260 28 6 0 1.313104 9.636218 0.689998 29 6 0 0.414747 10.538053 0.151299 30 6 0 -0.614917 11.000250 0.959052 31 6 0 -0.705590 10.540998 2.257551 32 1 0 4.028900 12.287479 4.991193 33 1 0 0.050754 12.814635 3.926003 34 1 0 1.005182 7.864207 5.326187 35 1 0 -2.084650 8.969935 4.122697 36 1 0 -2.727067 7.230771 8.979694 37 1 0 -1.118436 6.693178 10.485090 38 1 0 0.472226 5.595978 11.992052 39 1 0 3.102165 4.855604 8.684505 40 1 0 1.487666 5.941732 7.167852 41 1 0 1.940040 8.476325 2.378087 42 1 0 0.523903 10.870645 -0.869997 43 1 0 -1.342567 11.711109 0.596711 44 1 0 -0.908190 10.830499 5.204887 45 1 0 0.196265 9.918751 6.241036 46 1 0 -0.403609 6.452336 3.719997 47 1 0 -2.170061 6.510789 3.625981 48 1 0 -1.192561 7.383732 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650076 4.215775 4.781974 0.000000 5 N 5.380429 3.412009 5.618823 3.009999 0.000000 6 N 6.194110 4.680248 5.743165 3.117284 1.348515 7 N 7.487557 4.514558 5.759470 4.810678 2.185650 8 N 2.551247 5.225007 7.395846 2.800231 4.520617 9 N 9.329093 12.572139 13.229060 9.013387 10.430002 10 C 7.358551 5.143805 5.794815 4.235353 2.076258 11 C 6.300183 3.299498 5.625350 4.132658 1.343207 12 C 3.965915 2.906501 5.891334 2.415212 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493409 14 C 2.844067 3.065547 5.789683 2.436926 3.823270 15 C 3.753558 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204106 7.105633 2.958520 4.299313 17 C 1.712331 6.238648 9.477066 4.996599 5.948132 18 C 2.538659 6.272753 8.765808 4.104594 5.463181 19 C 8.172584 11.461562 12.321210 7.984612 9.424893 20 C 3.975885 7.546086 9.495900 4.779371 6.238438 21 C 4.689344 8.627298 10.862450 6.113690 7.256318 22 C 6.060638 9.843574 11.676105 6.991420 8.191951 23 C 6.749771 10.109507 11.267696 6.776655 8.243672 24 C 6.283674 9.210400 9.958315 5.604148 7.365477 25 C 4.971440 7.900740 9.000703 4.471137 6.314700 26 C 5.202096 2.364524 3.614915 2.348165 2.873065 27 C 6.351919 3.614241 2.343116 2.637949 3.661376 28 C 7.501921 4.067413 1.343168 4.019171 4.604812 29 C 7.737241 3.611890 2.346639 4.928514 4.934608 30 C 6.828644 2.344278 3.602020 4.779490 4.376247 31 C 5.526333 1.356437 4.054412 3.668097 3.342690 32 H 8.275918 6.190923 6.186541 4.912998 3.114370 33 H 6.216873 2.662086 5.861908 4.670008 2.126249 34 H 4.149034 4.755142 5.716305 0.971883 3.437980 35 H 2.842796 2.357291 6.088780 3.348068 4.014413 36 H 2.443360 7.127747 10.550508 6.053832 6.848214 37 H 4.411792 8.640059 11.384256 6.627758 7.495381 38 H 6.754911 10.700275 12.727167 8.017031 9.046877 39 H 7.106424 9.650927 9.805281 5.772704 7.688404 40 H 4.913496 7.290531 7.981946 3.597353 5.786142 41 H 6.502929 4.497981 2.584350 2.245048 3.925725 42 H 8.761190 4.498502 2.586097 5.967964 5.894445 43 H 7.263172 2.557091 4.498704 5.743643 5.029687 44 H 3.697282 2.322254 6.405753 3.345378 2.051826 45 H 3.621495 3.890921 6.706740 2.572183 2.056182 46 H 4.225633 4.805106 5.412150 2.562963 5.210227 47 H 3.540030 4.577394 6.403263 3.901181 5.932553 48 H 4.648226 3.725872 4.679930 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683947 0.000000 9 N 9.798366 12.007649 7.607372 0.000000 10 C 1.318799 1.356072 6.144578 10.852418 0.000000 11 C 2.201777 1.317803 5.759606 11.722098 2.082169 12 C 2.438614 3.586647 3.289196 9.914146 3.466210 13 C 3.203354 4.417488 2.956326 9.966150 4.225893 14 C 4.645510 5.818996 2.463977 10.009654 5.716442 15 C 5.694659 6.888336 3.133730 10.287070 6.728806 16 C 4.966555 6.461942 1.301183 8.865991 6.184520 17 C 6.451635 8.094528 2.300774 7.744593 7.705943 18 C 5.729313 7.612616 1.376286 6.844228 7.034454 19 C 8.872507 11.090221 6.465629 1.159209 9.981166 20 C 6.207565 8.282588 2.455602 5.378171 7.503030 21 C 7.206872 9.241005 3.728763 4.819448 8.460156 22 C 7.951041 10.066768 4.867129 3.501042 9.159470 23 C 7.819185 10.030285 5.070979 2.586522 8.998863 24 C 6.908342 9.155538 4.228858 3.502370 8.104522 25 C 6.045107 8.245839 2.849542 4.821490 7.313001 26 C 3.636346 4.166631 4.412749 11.318212 4.269697 27 C 4.016426 4.537231 5.171991 11.535189 4.479408 28 C 4.982693 4.959584 6.514440 12.860435 5.139822 29 C 5.572345 5.073731 7.181164 13.918524 5.593826 30 C 5.301368 4.735025 6.659633 13.747455 5.421069 31 C 4.384432 4.269175 5.337225 12.509212 4.779886 32 H 2.094159 2.144465 6.873710 10.875426 1.077325 33 H 3.224622 2.146377 6.090495 12.474210 3.139906 34 H 3.481432 5.398644 1.973872 8.148979 4.725541 35 H 5.067369 5.871773 3.315078 10.915545 6.010560 36 H 7.338260 8.952384 3.340273 7.704739 8.571331 37 H 7.595484 9.492399 4.074235 5.620216 8.828939 38 H 8.815937 10.882577 5.825162 3.481570 9.991892 39 H 7.093798 9.352333 4.862516 3.484590 8.224111 40 H 5.512629 7.697386 2.492323 5.633413 6.774070 41 H 3.963629 4.904598 4.925243 10.761243 4.543021 42 H 6.484319 5.760046 8.249713 14.926864 6.360849 43 H 6.056543 5.208424 7.413730 14.636000 6.081469 44 H 3.281912 3.901861 3.765113 10.638857 4.106363 45 H 2.611298 4.194432 2.693112 8.934783 3.809267 46 H 5.622745 7.068564 2.925806 9.532169 6.708465 47 H 6.654622 7.842652 3.442563 10.482824 7.720392 48 H 5.887560 6.796168 4.133650 11.228695 6.766924 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435245 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643741 4.773390 3.903999 4.683948 18 C 6.702855 4.263114 4.240453 3.656936 4.326845 19 C 10.731157 8.839335 8.886181 8.882820 9.191919 20 C 7.543399 5.242838 5.252544 4.913262 5.438665 21 C 8.524905 6.305159 6.508570 6.130832 6.726963 22 C 9.479869 7.377963 7.568573 7.321297 7.830560 23 C 9.563718 7.550781 7.589129 7.509240 7.869073 24 C 8.702526 6.693006 6.547928 6.559338 6.806989 25 C 7.656946 5.492842 5.293731 5.201149 5.506780 26 C 3.283838 2.527463 1.516873 2.516005 3.004834 27 C 4.009336 3.634206 2.525313 3.555683 3.569900 28 C 4.590928 4.769949 3.793248 4.696683 4.574077 29 C 4.608489 5.105635 4.333819 5.071957 5.082031 30 C 3.983004 4.384621 3.832077 4.405814 4.702776 31 C 3.268676 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122292 6.637698 7.567144 33 H 1.077275 2.825300 3.694066 4.707771 5.892519 34 H 4.689452 2.631046 1.919768 2.487337 3.018385 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584486 5.823319 4.937122 5.689504 37 H 8.696068 6.479476 6.811919 6.305563 7.012098 38 H 10.303427 8.248518 8.534331 8.253695 8.807553 39 H 9.009740 7.140888 6.878947 7.027147 7.141812 40 H 7.118820 4.990501 4.561785 4.567494 4.733042 41 H 4.512749 3.891164 2.721137 3.781800 3.657691 42 H 5.431860 6.152619 5.413148 6.115406 6.038540 43 H 4.442787 5.043032 4.676268 5.094055 5.453803 44 H 2.643461 1.086488 2.182343 2.664886 4.135219 45 H 3.274631 1.087427 2.157134 2.844452 4.210680 46 H 6.176907 4.172753 2.770279 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164191 1.088442 48 H 5.815887 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716351 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427313 2.791650 24 C 5.520820 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265298 6.738287 27 C 4.829362 7.190204 6.534541 10.544217 7.368992 28 C 6.072512 8.468567 7.878815 11.887780 8.745105 29 C 6.522275 8.910680 8.509505 12.907525 9.521499 30 C 5.827669 8.132340 7.910470 12.688692 9.048797 31 C 4.498515 6.779370 6.559884 11.431734 7.715898 32 H 7.053429 8.487870 7.718796 10.087114 8.021639 33 H 5.477095 7.190430 7.022133 11.446183 8.014751 34 H 2.480544 4.225105 3.214548 7.094108 3.811790 35 H 2.117328 4.258737 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720411 2.721641 4.571085 2.155369 38 H 6.851589 5.052081 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619354 2.667641 3.397032 40 H 3.755258 4.030523 2.676091 4.581443 2.143879 41 H 4.850326 7.106880 6.274634 9.812450 6.928044 42 H 7.579574 9.970449 9.581585 13.930221 10.590077 43 H 6.472315 8.680226 8.600141 13.560192 9.809275 44 H 3.046103 4.663358 4.600731 9.539963 5.745640 45 H 2.628575 3.926637 3.452492 7.857443 4.313131 46 H 2.745293 4.784964 4.142591 8.473552 5.016028 47 H 2.699472 4.527534 4.395822 9.379215 5.559897 48 H 3.427650 5.714227 5.375806 10.151150 6.475835 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005371 7.893695 6.682501 27 C 8.709632 9.623428 9.377878 8.150412 7.057276 28 C 10.086552 11.005048 10.741852 9.496082 8.423457 29 C 10.820803 11.836192 11.701155 10.515105 9.365095 30 C 10.277849 11.387049 11.412437 10.324439 9.092513 31 C 8.921395 10.049843 10.130367 9.091876 7.832098 32 H 8.938068 9.501633 9.225500 8.337964 7.698488 33 H 8.978851 10.029914 10.219533 9.387483 8.259679 34 H 5.154777 6.032422 5.850371 4.711612 3.528609 35 H 6.801298 8.063398 8.378332 7.512412 6.140479 36 H 2.911346 4.235944 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291188 9.093152 8.715173 7.431268 6.435697 42 H 11.895515 12.902287 12.741564 11.536101 10.405665 43 H 10.987076 12.146549 12.256962 11.219075 9.957277 44 H 6.704998 7.876274 8.210082 7.452379 6.204495 45 H 5.303678 6.351534 6.569759 5.802770 4.636815 46 H 6.366102 7.340942 7.213138 6.059836 4.840156 47 H 6.751256 7.895262 8.042085 7.079170 5.778729 48 H 7.782354 8.869570 8.853179 7.735868 6.466281 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153525 5.153277 5.736289 6.288654 6.283323 33 H 3.376210 4.281163 4.708247 4.423088 3.540891 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235172 8.258830 9.530384 9.937286 9.110480 37 H 8.322759 9.153653 10.512740 11.131978 10.466603 38 H 10.034769 10.649456 12.031917 12.830854 12.333495 39 H 8.112819 8.187439 9.485101 10.598492 10.547795 40 H 5.856743 6.111278 7.459376 8.456319 8.280015 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718592 5.486200 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664248 3.040053 3.796812 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739198 0.000000 33 H 2.919797 4.151888 0.000000 34 H 4.416841 5.368466 5.232417 0.000000 35 H 2.801574 7.009699 4.402313 3.495438 0.000000 36 H 7.760875 9.333891 8.027180 5.261087 5.198828 37 H 9.092225 9.379455 9.047699 5.700468 6.826217 38 H 10.981848 10.316886 10.832719 7.061350 8.935768 39 H 9.387675 8.350578 9.762204 4.972658 8.039954 40 H 7.076347 7.173857 7.733764 2.705630 5.586093 41 H 3.358089 5.071149 4.978593 3.152768 4.414233 42 H 3.376667 6.974667 5.196594 6.903840 5.945103 43 H 2.129151 6.963931 3.774029 6.532880 4.527394 44 H 2.968442 5.152020 2.547924 3.531939 2.452935 45 H 4.131427 4.675689 3.710350 2.390072 3.254256 46 H 4.352827 7.437202 6.381829 2.560843 3.053911 47 H 4.501096 8.582602 6.690329 3.847675 2.510263 48 H 3.199826 7.603761 5.766082 3.659095 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267800 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765329 4.284916 4.942020 2.467086 0.000000 41 H 8.180129 8.846321 10.142939 7.364174 5.437891 42 H 10.992448 12.210099 13.901694 11.580875 9.477872 43 H 9.605450 11.090982 13.059176 11.496346 9.191073 44 H 5.524086 6.711346 8.681668 7.993125 5.787348 45 H 4.824040 5.490424 7.199772 6.328526 4.282918 46 H 5.802484 6.807015 8.362256 6.283815 3.965519 47 H 5.430549 6.941653 8.820980 7.491639 5.123245 48 H 6.718714 8.074663 9.859136 7.989090 5.622477 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650571 4.327992 47 H 4.723717 6.817596 6.074911 4.769188 4.904305 48 H 3.318256 5.105215 4.706134 4.427609 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190293646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791866541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000017 0.000018 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2547 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000215 0.000003683 0.000001090 2 9 0.000002295 0.000003244 0.000001437 3 9 -0.000001193 -0.000001188 -0.000000793 4 8 -0.000000788 -0.000000826 -0.000000452 5 7 0.000003524 -0.000000606 -0.000000137 6 7 0.000003152 -0.000002563 0.000000242 7 7 0.000005301 -0.000002063 0.000000325 8 7 -0.000001257 0.000000703 0.000000300 9 7 -0.000003106 -0.000005864 -0.000002448 10 6 0.000004468 -0.000003341 -0.000000359 11 6 0.000004467 -0.000000278 0.000001315 12 6 0.000002085 0.000000126 0.000000500 13 6 0.000000404 0.000000805 0.000000056 14 6 -0.000000805 0.000002227 0.000000559 15 6 -0.000002561 0.000002613 0.000000336 16 6 -0.000000359 0.000002219 0.000000508 17 6 -0.000000185 0.000002557 0.000000699 18 6 -0.000000873 0.000000837 0.000000054 19 6 -0.000002632 -0.000004812 -0.000002052 20 6 -0.000001402 -0.000000480 -0.000000521 21 6 -0.000000974 -0.000000528 -0.000000612 22 6 -0.000001313 -0.000001939 -0.000000892 23 6 -0.000002472 -0.000003205 -0.000001535 24 6 -0.000002647 -0.000003344 -0.000001532 25 6 -0.000002566 -0.000001752 -0.000001006 26 6 0.000000077 0.000001045 0.000000379 27 6 -0.000000608 -0.000000179 -0.000000188 28 6 -0.000000762 0.000000082 0.000000145 29 6 0.000000307 0.000001365 0.000000454 30 6 0.000001438 0.000002291 0.000001073 31 6 0.000001449 0.000002083 0.000001028 32 1 0.000004628 -0.000004599 -0.000000551 33 1 0.000004901 0.000000616 0.000001253 34 1 -0.000000869 -0.000000873 -0.000000366 35 1 0.000000016 0.000003506 0.000001137 36 1 -0.000000230 0.000003093 0.000000910 37 1 -0.000000325 0.000000540 0.000000129 38 1 -0.000001077 -0.000001899 -0.000000844 39 1 -0.000003397 -0.000004390 -0.000002081 40 1 -0.000002607 -0.000001925 -0.000001119 41 1 -0.000001248 -0.000001324 -0.000000711 42 1 0.000000406 0.000001409 0.000000570 43 1 0.000002134 0.000003411 0.000001515 44 1 0.000002867 0.000001686 0.000001075 45 1 0.000002122 0.000000027 0.000000463 46 1 -0.000003417 0.000001393 -0.000000240 47 1 -0.000003406 0.000003626 0.000000486 48 1 -0.000002745 0.000002790 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000077 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.23D-11 DEPred=-1.63D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.31137201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35730 0.64270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 -0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.099134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100693 6.703117 2 9 0 -1.707141 11.025979 3.033195 3 9 0 2.316910 9.183278 -0.078965 4 8 0 1.179268 8.317541 4.484318 5 7 0 1.080571 11.284221 4.983509 6 7 0 2.361962 11.070300 5.345128 7 7 0 2.167753 13.017915 4.215784 8 7 0 -0.478477 7.325598 6.511440 9 7 0 3.572285 4.011924 12.032585 10 6 0 2.969807 12.137012 4.863589 11 6 0 0.986144 12.441976 4.309053 12 6 0 0.046439 10.312769 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255964 8.316075 4.393502 15 6 0 -1.256762 7.085935 3.485358 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169910 7.374462 8.070359 18 6 0 -0.876120 7.028287 7.795048 19 6 0 2.818156 4.523533 11.316128 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204450 6.282055 10.080700 22 6 0 0.690302 5.670414 10.936741 23 6 0 1.888760 5.153188 10.434662 24 6 0 2.176263 5.255913 9.071130 25 6 0 1.271763 5.867267 8.223114 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219470 9.178808 1.991252 28 6 0 1.313094 9.636222 0.689993 29 6 0 0.414742 10.538066 0.151303 30 6 0 -0.614915 11.000266 0.959063 31 6 0 -0.705586 10.541007 2.257559 32 1 0 4.028923 12.287445 4.991150 33 1 0 0.050759 12.814643 3.926046 34 1 0 1.005182 7.864192 5.326177 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727081 7.230737 8.979679 37 1 0 -1.118471 6.693127 10.485078 38 1 0 0.472195 5.595945 11.992048 39 1 0 3.102199 4.855677 8.684530 40 1 0 1.487697 5.941786 7.167868 41 1 0 1.940029 8.476313 2.378070 42 1 0 0.523895 10.870664 -0.869992 43 1 0 -1.342561 11.711132 0.596730 44 1 0 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6.238649 9.477069 4.996607 5.948149 18 C 2.538659 6.272749 8.765815 4.104598 5.463182 19 C 8.172584 11.461549 12.321226 7.984615 9.424869 20 C 3.975885 7.546078 9.495910 4.779375 6.238430 21 C 4.689342 8.627295 10.862465 6.113703 7.256328 22 C 6.060637 9.843568 11.676122 6.991432 8.191953 23 C 6.749771 10.109495 11.267710 6.776659 8.243652 24 C 6.283675 9.210382 9.958324 5.604142 7.365438 25 C 4.971441 7.900724 9.000709 4.471128 6.314664 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501923 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934602 30 C 6.828648 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356437 4.054412 3.668097 3.342683 32 H 8.275951 6.190906 6.186510 4.912998 3.114369 33 H 6.216884 2.662089 5.861942 4.670025 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014411 36 H 2.443359 7.127750 10.550512 6.053840 6.848235 37 H 4.411790 8.640064 11.384274 6.627778 7.495411 38 H 6.754910 10.700272 12.727187 8.017047 9.046890 39 H 7.106425 9.650905 9.805287 5.772689 7.688348 40 H 4.913500 7.290510 7.981946 3.597330 5.786086 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894438 43 H 7.263176 2.557091 4.498704 5.743642 5.029678 44 H 3.697303 2.322255 6.405754 3.345379 2.051825 45 H 3.621527 3.890921 6.706738 2.572183 2.056183 46 H 4.225619 4.805107 5.412152 2.562962 5.210230 47 H 3.540004 4.577394 6.403265 3.901180 5.932553 48 H 4.648211 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798348 12.007621 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852398 0.000000 11 C 2.201777 1.317803 5.759596 11.722066 2.082169 12 C 2.438614 3.586647 3.289184 9.914122 3.466210 13 C 3.203348 4.417492 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009659 5.716440 15 C 5.694653 6.888339 3.133742 10.287095 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184525 17 C 6.451664 8.094543 2.300774 7.744592 7.705968 18 C 5.729324 7.612617 1.376286 6.844229 7.034464 19 C 8.872492 11.090196 6.465630 1.159209 9.981149 20 C 6.207568 8.282581 2.455603 5.378171 7.503031 21 C 7.206900 9.241017 3.728765 4.819448 8.460182 22 C 7.951059 10.066772 4.867130 3.501042 9.159487 23 C 7.819174 10.030265 5.070980 2.586522 8.998851 24 C 6.908304 9.155497 4.228859 3.502371 8.104483 25 C 6.045071 8.245803 2.849542 4.821491 7.312966 26 C 3.636329 4.166632 4.412748 11.318212 4.269684 27 C 4.016406 4.537237 5.171993 11.535198 4.479394 28 C 4.982670 4.959586 6.514443 12.860446 5.139801 29 C 5.572321 5.073727 7.181166 13.918530 5.593803 30 C 5.301346 4.735016 6.659631 13.747452 5.421046 31 C 4.384414 4.269168 5.337222 12.509206 4.779868 32 H 2.094159 2.144465 6.873708 10.875411 1.077325 33 H 3.224622 2.146377 6.090482 12.474173 3.139906 34 H 3.481427 5.398648 1.973874 8.148981 4.725540 35 H 5.067364 5.871769 3.315077 10.915544 6.010555 36 H 7.338294 8.952404 3.340273 7.704739 8.571363 37 H 7.595535 9.492432 4.074237 5.620215 8.828989 38 H 8.815970 10.882593 5.825164 3.481569 9.991924 39 H 7.093736 9.352273 4.862516 3.484591 8.224048 40 H 5.512566 7.697330 2.492323 5.633413 6.774008 41 H 3.963613 4.904609 4.925248 10.761258 4.543012 42 H 6.484294 5.760041 8.249715 14.926872 6.360824 43 H 6.056521 5.208411 7.413728 14.635994 6.081446 44 H 3.281913 3.901859 3.765097 10.638827 4.106363 45 H 2.611304 4.194431 2.693097 8.934753 3.809270 46 H 5.622741 7.068571 2.925822 9.532202 6.708464 47 H 6.654619 7.842654 3.442577 10.482855 7.720389 48 H 5.887551 6.796170 4.133661 11.228722 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643752 4.773396 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731128 8.839312 8.886177 8.882824 9.191943 20 C 7.543386 5.242826 5.252543 4.913264 5.438677 21 C 8.524908 6.305162 6.508577 6.130835 6.726969 22 C 9.479863 7.377959 7.568577 7.321300 7.830572 23 C 9.563693 7.550760 7.589126 7.509244 7.869094 24 C 8.702486 6.692971 6.547916 6.559342 6.807017 25 C 7.656908 5.492808 5.293719 5.201152 5.506806 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009352 3.634206 2.525313 3.555684 3.569901 28 C 4.590943 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567138 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689457 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922108 5.584501 5.823326 4.937121 5.689496 37 H 8.696089 6.479495 6.811933 6.305566 7.012097 38 H 10.303431 8.248521 8.534340 8.253698 8.807561 39 H 9.009684 7.140842 6.878929 7.027151 7.141847 40 H 7.118767 4.990452 4.561763 4.567497 4.733077 41 H 4.512767 3.891164 2.721137 3.781800 3.657692 42 H 5.431870 6.152618 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453805 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829364 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887790 8.745111 29 C 6.522276 8.910682 8.509507 12.907530 9.521502 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053435 8.487901 7.718810 10.087103 8.021646 33 H 5.477093 7.190429 7.022122 11.446148 8.014731 34 H 2.480548 4.225113 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274641 9.812464 6.928053 42 H 7.579574 9.970451 9.581588 13.930227 10.590080 43 H 6.472315 8.680227 8.600139 13.560186 9.809272 44 H 3.046101 4.663364 4.600722 9.539934 5.745622 45 H 2.628580 3.926656 3.452490 7.857414 4.313117 46 H 2.745294 4.784961 4.142600 8.473584 5.016047 47 H 2.699471 4.527523 4.395828 9.379243 5.559912 48 H 3.427649 5.714221 5.375811 10.151175 6.475848 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709644 9.623441 9.377886 8.150413 7.057275 28 C 10.086563 11.005060 10.741860 9.496085 8.423458 29 C 10.820811 11.836200 11.701159 10.515104 9.365094 30 C 10.277852 11.387052 11.412435 10.324431 9.092506 31 C 8.921398 10.049844 10.130362 9.091866 7.832088 32 H 8.938103 9.501660 9.225494 8.337927 7.698455 33 H 8.978842 10.029898 10.219502 9.387441 8.259641 34 H 5.154790 6.032432 5.850374 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093169 8.715186 7.431274 6.435700 42 H 11.895524 12.902295 12.741570 11.536102 10.405665 43 H 10.987077 12.146548 12.256957 11.219066 9.957268 44 H 6.704992 7.876262 8.210055 7.452341 6.204460 45 H 5.303682 6.351528 6.569733 5.802726 4.636773 46 H 6.366114 7.340960 7.213167 6.059873 4.840191 47 H 6.751260 7.895273 8.042110 7.079207 5.778764 48 H 7.782362 8.869582 8.853201 7.735896 6.466306 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153255 5.736259 6.288621 6.283294 33 H 3.376233 4.281192 4.708279 4.423118 3.540914 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937289 9.110482 37 H 8.322772 9.153669 10.512755 11.131990 10.466612 38 H 10.034779 10.649472 12.031933 12.830865 12.333501 39 H 8.112807 8.187435 9.485100 10.598487 10.547783 40 H 5.856728 6.111270 7.459371 8.456312 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760878 9.333930 8.027180 5.261096 5.198825 37 H 9.092234 9.379516 9.047705 5.700488 6.826215 38 H 10.981852 10.316931 10.832710 7.061364 8.935766 39 H 9.387660 8.350512 9.762151 4.972643 8.039954 40 H 7.076331 7.173794 7.733716 2.705604 5.586093 41 H 3.358089 5.071133 4.978622 3.152771 4.414233 42 H 3.376667 6.974631 5.196623 6.903841 5.945103 43 H 2.129151 6.963900 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710344 2.390066 3.254259 46 H 4.352828 7.437199 6.381843 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603750 5.766097 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846341 10.142959 7.364175 5.437886 42 H 10.992449 12.210111 13.901706 11.580872 9.477867 43 H 9.605451 11.090989 13.059178 11.496333 9.191060 44 H 5.524094 6.711355 8.681662 7.993078 5.787302 45 H 4.824062 5.490448 7.199776 6.328470 4.282858 46 H 5.802479 6.807019 8.362270 6.283860 3.965565 47 H 5.430535 6.941645 8.820985 7.491686 5.123293 48 H 6.718705 8.074663 9.859145 7.989124 5.622510 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327995 47 H 4.723718 6.817598 6.074913 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190697615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792270543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000014 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2792 849. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000034 0.000003821 0.000001194 2 9 0.000002224 0.000003262 0.000001487 3 9 -0.000001394 -0.000001107 -0.000000654 4 8 -0.000000686 -0.000000839 -0.000000405 5 7 0.000003315 -0.000000838 0.000000350 6 7 0.000003223 -0.000002557 -0.000000105 7 7 0.000005305 -0.000002043 0.000000403 8 7 -0.000001158 0.000000765 0.000000016 9 7 -0.000003115 -0.000005881 -0.000002511 10 6 0.000004425 -0.000003211 -0.000000153 11 6 0.000004541 -0.000000525 0.000000817 12 6 0.000002146 0.000000387 0.000000578 13 6 0.000000309 0.000000747 0.000000260 14 6 -0.000000709 0.000002297 0.000000600 15 6 -0.000002628 0.000002557 0.000000276 16 6 -0.000000625 0.000002176 0.000000539 17 6 -0.000000363 0.000002530 0.000000726 18 6 -0.000000989 0.000000940 0.000000138 19 6 -0.000002698 -0.000004749 -0.000002022 20 6 -0.000001404 -0.000000503 -0.000000488 21 6 -0.000000972 -0.000000525 -0.000000359 22 6 -0.000001421 -0.000001881 -0.000000883 23 6 -0.000002349 -0.000003268 -0.000001524 24 6 -0.000002724 -0.000003314 -0.000001631 25 6 -0.000002302 -0.000001920 -0.000001067 26 6 0.000000303 0.000000898 0.000000356 27 6 -0.000000594 -0.000000212 -0.000000186 28 6 -0.000000566 0.000000013 -0.000000085 29 6 0.000000433 0.000001275 0.000000479 30 6 0.000001353 0.000002383 0.000001035 31 6 0.000001339 0.000002124 0.000000986 32 1 0.000004637 -0.000004621 -0.000000530 33 1 0.000004893 0.000000742 0.000001236 34 1 -0.000000884 -0.000000830 -0.000000445 35 1 0.000000020 0.000003464 0.000001113 36 1 -0.000000224 0.000003027 0.000000915 37 1 -0.000000302 0.000000560 0.000000120 38 1 -0.000001083 -0.000001878 -0.000000834 39 1 -0.000003393 -0.000004407 -0.000002092 40 1 -0.000002619 -0.000001934 -0.000001142 41 1 -0.000001312 -0.000001262 -0.000000676 42 1 0.000000419 0.000001411 0.000000546 43 1 0.000002095 0.000003433 0.000001513 44 1 0.000002903 0.000001652 0.000001110 45 1 0.000002118 -0.000000008 0.000000404 46 1 -0.000003393 0.000001413 -0.000000244 47 1 -0.000003348 0.000003684 0.000000496 48 1 -0.000002709 0.000002753 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005881 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 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= -2.09D-11 DEPred=-3.10D-11 R= 6.75D-01 Trust test= 6.75D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.83521098D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 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3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.921141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901557 8.100708 6.703123 2 9 0 -1.707147 11.025972 3.033187 3 9 0 2.316918 9.183279 -0.078959 4 8 0 1.179270 8.317550 4.484324 5 7 0 1.080562 11.284228 4.983511 6 7 0 2.361951 11.070315 5.345143 7 7 0 2.167747 13.017920 4.215782 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572281 4.011902 12.032574 10 6 0 2.969797 12.137026 4.863602 11 6 0 0.986139 12.441978 4.309044 12 6 0 0.046431 10.312776 5.238647 13 6 0 0.063906 9.133637 4.236212 14 6 0 -1.255962 8.316074 4.393503 15 6 0 -1.256753 7.085932 3.485362 16 6 0 -1.425136 7.892695 5.822012 17 6 0 -2.169905 7.374475 8.070364 18 6 0 -0.876117 7.028291 7.795050 19 6 0 2.818153 4.523516 11.316120 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204439 6.282069 10.080703 22 6 0 0.690311 5.670423 10.936741 23 6 0 1.888759 5.153177 10.434657 24 6 0 2.176252 5.255887 9.071121 25 6 0 1.271753 5.867247 8.223107 26 6 0 0.189271 9.631603 2.808901 27 6 0 1.219474 9.178811 1.991256 28 6 0 1.313099 9.636221 0.689995 29 6 0 0.414744 10.538060 0.151301 30 6 0 -0.614916 11.000258 0.959058 31 6 0 -0.705588 10.541003 2.257555 32 1 0 4.028911 12.287463 4.991172 33 1 0 0.050756 12.814639 3.926025 34 1 0 1.005183 7.864200 5.326182 35 1 0 -2.084650 8.969939 4.122700 36 1 0 -2.727073 7.230755 8.979687 37 1 0 -1.118451 6.693157 10.485084 38 1 0 0.472213 5.595966 11.992051 39 1 0 3.102180 4.855636 8.684517 40 1 0 1.487680 5.941755 7.167860 41 1 0 1.940035 8.476320 2.378078 42 1 0 0.523898 10.870655 -0.869995 43 1 0 -1.342565 11.711120 0.596721 44 1 0 -0.908182 10.830494 5.204893 45 1 0 0.196276 9.918742 6.241035 46 1 0 -0.403619 6.452334 3.719989 47 1 0 -2.170070 6.510794 3.625977 48 1 0 -1.192571 7.383737 2.440347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380441 3.412005 5.618822 3.010001 0.000000 6 N 6.194125 4.680242 5.743154 3.117283 1.348515 7 N 7.487568 4.514553 5.759472 4.810684 2.185650 8 N 2.551247 5.225003 7.395848 2.800231 4.520613 9 N 9.329093 12.572133 13.229070 9.013389 10.429990 10 C 7.358566 5.143798 5.794806 4.235354 2.076258 11 C 6.300192 3.299495 5.625359 4.132665 1.343207 12 C 3.965926 2.906500 5.891333 2.415212 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789683 2.436926 3.823270 15 C 3.753549 3.991395 5.465745 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238648 9.477068 4.996603 5.948140 18 C 2.538659 6.272751 8.765812 4.104596 5.463181 19 C 8.172584 11.461556 12.321219 7.984614 9.424882 20 C 3.975885 7.546082 9.495905 4.779373 6.238434 21 C 4.689343 8.627295 10.862457 6.113697 7.256321 22 C 6.060637 9.843570 11.676114 6.991426 8.191951 23 C 6.749771 10.109501 11.267704 6.776658 8.243662 24 C 6.283675 9.210392 9.958321 5.604147 7.365459 25 C 4.971441 7.900732 9.000708 4.471134 6.314684 26 C 5.202098 2.364524 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604810 29 C 7.737241 3.611890 2.346640 4.928514 4.934605 30 C 6.828645 2.344278 3.602020 4.779490 4.376243 31 C 5.526336 1.356437 4.054412 3.668097 3.342686 32 H 8.275934 6.190915 6.186526 4.912998 3.114369 33 H 6.216878 2.662087 5.861925 4.670016 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842795 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127748 10.550510 6.053836 6.848223 37 H 4.411791 8.640060 11.384265 6.627767 7.495393 38 H 6.754910 10.700272 12.727177 8.017039 9.046881 39 H 7.106424 9.650917 9.805286 5.772699 7.688380 40 H 4.913498 7.290522 7.981948 3.597344 5.786117 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761191 4.498501 2.586097 5.967964 5.894442 43 H 7.263173 2.557091 4.498704 5.743642 5.029683 44 H 3.697292 2.322254 6.405753 3.345379 2.051825 45 H 3.621510 3.890921 6.706739 2.572183 2.056182 46 H 4.225626 4.805106 5.412152 2.562963 5.210229 47 H 3.540017 4.577394 6.403264 3.901181 5.932553 48 H 4.648218 3.725872 4.679932 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683943 0.000000 9 N 9.798358 12.007636 7.607373 0.000000 10 C 1.318799 1.356072 6.144576 10.852409 0.000000 11 C 2.201777 1.317803 5.759601 11.722083 2.082169 12 C 2.438614 3.586647 3.289190 9.914135 3.466210 13 C 3.203351 4.417490 2.956324 9.966149 4.225892 14 C 4.645509 5.818997 2.463978 10.009657 5.716441 15 C 5.694656 6.888337 3.133736 10.287083 6.728805 16 C 4.966558 6.461943 1.301183 8.865992 6.184523 17 C 6.451648 8.094535 2.300774 7.744592 7.705955 18 C 5.729318 7.612616 1.376286 6.844229 7.034458 19 C 8.872500 11.090209 6.465630 1.159209 9.981158 20 C 6.207566 8.282584 2.455603 5.378171 7.503030 21 C 7.206884 9.241009 3.728764 4.819448 8.460167 22 C 7.951048 10.066768 4.867129 3.501042 9.159477 23 C 7.819180 10.030275 5.070980 2.586522 8.998857 24 C 6.908325 9.155520 4.228859 3.502371 8.104504 25 C 6.045091 8.245823 2.849542 4.821490 7.312985 26 C 3.636338 4.166632 4.412749 11.318213 4.269691 27 C 4.016416 4.537234 5.171992 11.535195 4.479401 28 C 4.982682 4.959585 6.514442 12.860442 5.139812 29 C 5.572334 5.073729 7.181165 13.918528 5.593815 30 C 5.301358 4.735021 6.659632 13.747454 5.421058 31 C 4.384424 4.269172 5.337224 12.509210 4.779877 32 H 2.094159 2.144465 6.873709 10.875420 1.077325 33 H 3.224622 2.146377 6.090488 12.474192 3.139906 34 H 3.481430 5.398646 1.973873 8.148981 4.725540 35 H 5.067367 5.871771 3.315077 10.915545 6.010558 36 H 7.338276 8.952393 3.340273 7.704739 8.571346 37 H 7.595505 9.492412 4.074236 5.620216 8.828961 38 H 8.815951 10.882583 5.825163 3.481570 9.991906 39 H 7.093771 9.352307 4.862516 3.484590 8.224083 40 H 5.512601 7.697361 2.492323 5.633413 6.774043 41 H 3.963622 4.904604 4.925246 10.761252 4.543017 42 H 6.484308 5.760044 8.249714 14.926869 6.360837 43 H 6.056533 5.208418 7.413729 14.635997 6.081458 44 H 3.281913 3.901860 3.765105 10.638843 4.106363 45 H 2.611301 4.194432 2.693105 8.934769 3.809268 46 H 5.622744 7.068568 2.925815 9.532186 6.708465 47 H 6.654621 7.842654 3.442570 10.482840 7.720390 48 H 5.887556 6.796169 4.133655 11.228709 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696512 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477732 17 C 7.056041 4.643746 4.773393 3.903999 4.683946 18 C 6.702853 4.263112 4.240454 3.656937 4.326848 19 C 10.731143 8.839324 8.886180 8.882822 9.191932 20 C 7.543392 5.242832 5.252544 4.913263 5.438671 21 C 8.524904 6.305159 6.508573 6.130833 6.726966 22 C 9.479864 7.377960 7.568574 7.321298 7.830566 23 C 9.563706 7.550771 7.589128 7.509243 7.869084 24 C 8.702508 6.692990 6.547923 6.559340 6.807003 25 C 7.656929 5.492827 5.293726 5.201151 5.506793 26 C 3.283844 2.527462 1.516873 2.516005 3.004834 27 C 4.009344 3.634206 2.525313 3.555684 3.569901 28 C 4.590936 4.769948 3.793248 4.696683 4.574078 29 C 4.608494 5.105634 4.333819 5.071958 5.082032 30 C 3.983006 4.384620 3.832077 4.405814 4.702777 31 C 3.268678 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122289 6.637697 7.567141 33 H 1.077275 2.825299 3.694071 4.707774 5.892524 34 H 4.689454 2.631044 1.919768 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922101 5.584493 5.823322 4.937121 5.689501 37 H 8.696075 6.479483 6.811925 6.305564 7.012098 38 H 10.303426 8.248518 8.534335 8.253697 8.807558 39 H 9.009715 7.140867 6.878940 7.027149 7.141829 40 H 7.118797 4.990479 4.561776 4.567496 4.733059 41 H 4.512758 3.891164 2.721137 3.781800 3.657692 42 H 5.431866 6.152618 5.413148 6.115406 6.038541 43 H 4.442787 5.043031 4.676267 5.094055 5.453804 44 H 2.643459 1.086488 2.182343 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176912 4.172754 2.770280 2.157229 1.088271 47 H 6.753308 4.687072 3.498906 2.164192 1.088442 48 H 5.815892 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265299 6.738287 27 C 4.829363 7.190206 6.534543 10.544223 7.368995 28 C 6.072513 8.468568 7.878817 11.887786 8.745108 29 C 6.522275 8.910681 8.509506 12.907529 9.521501 30 C 5.827669 8.132340 7.910469 12.688691 9.048797 31 C 4.498515 6.779370 6.559883 11.431732 7.715897 32 H 7.053432 8.487884 7.718803 10.087109 8.021642 33 H 5.477094 7.190428 7.022127 11.446166 8.014740 34 H 2.480546 4.225109 3.214552 7.094109 3.811792 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720409 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676092 4.581443 2.143879 41 H 4.850327 7.106883 6.274638 9.812459 6.928049 42 H 7.579574 9.970449 9.581587 13.930225 10.590079 43 H 6.472315 8.680226 8.600140 13.560190 9.809273 44 H 3.046102 4.663360 4.600726 9.539949 5.745631 45 H 2.628577 3.926645 3.452491 7.857429 4.313123 46 H 2.745294 4.784963 4.142596 8.473569 5.016038 47 H 2.699472 4.527529 4.395826 9.379229 5.559905 48 H 3.427650 5.714224 5.375809 10.151163 6.475842 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015827 9.055593 9.005371 7.893693 6.682498 27 C 8.709637 9.623434 9.377883 8.150413 7.057277 28 C 10.086557 11.005054 10.741857 9.496085 8.423458 29 C 10.820807 11.836196 11.701157 10.515105 9.365096 30 C 10.277850 11.387050 11.412437 10.324436 9.092510 31 C 8.921396 10.049843 10.130365 9.091872 7.832094 32 H 8.938083 9.501644 9.225497 8.337948 7.698474 33 H 8.978845 10.029905 10.219518 9.387464 8.259662 34 H 5.154783 6.032427 5.850373 4.711610 3.528606 35 H 6.801296 8.063397 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292107 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079687 41 H 8.291196 9.093161 8.715180 7.431272 6.435700 42 H 11.895519 12.902291 12.741568 11.536103 10.405666 43 H 10.987076 12.146548 12.256959 11.219071 9.957273 44 H 6.704994 7.876267 8.210069 7.452361 6.204479 45 H 5.303678 6.351530 6.569746 5.802750 4.636796 46 H 6.366109 7.340952 7.213153 6.059855 4.840173 47 H 6.751259 7.895269 8.042098 7.079188 5.778746 48 H 7.782359 8.869577 8.853190 7.735882 6.466293 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153516 5.153266 5.736274 6.288638 6.283309 33 H 3.376221 4.281177 4.708263 4.423103 3.540903 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235174 8.258833 9.530385 9.937287 9.110480 37 H 8.322764 9.153660 10.512746 11.131983 10.466606 38 H 10.034773 10.649464 12.031925 12.830859 12.333497 39 H 8.112815 8.187439 9.485103 10.598491 10.547791 40 H 5.856737 6.111276 7.459376 8.456318 8.280011 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171526 5.232059 4.259335 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040054 3.796814 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739187 0.000000 33 H 2.919806 4.151888 0.000000 34 H 4.416841 5.368465 5.232420 0.000000 35 H 2.801574 7.009696 4.402313 3.495439 0.000000 36 H 7.760876 9.333909 8.027179 5.261092 5.198826 37 H 9.092228 9.379481 9.047699 5.700477 6.826215 38 H 10.981849 10.316905 10.832712 7.061356 8.935767 39 H 9.387669 8.350549 9.762180 4.972652 8.039954 40 H 7.076341 7.173830 7.733743 2.705619 5.586093 41 H 3.358089 5.071141 4.978607 3.152769 4.414233 42 H 3.376667 6.974650 5.196609 6.903840 5.945103 43 H 2.129151 6.963916 3.774038 6.532880 4.527394 44 H 2.968442 5.152021 2.547920 3.531936 2.452934 45 H 4.131426 4.675692 3.710346 2.390069 3.254258 46 H 4.352828 7.437201 6.381836 2.560848 3.053911 47 H 4.501096 8.582600 6.690333 3.847679 2.510263 48 H 3.199826 7.603756 5.766090 3.659099 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267796 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765331 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846330 10.142949 7.364177 5.437891 42 H 10.992448 12.210104 13.901699 11.580876 9.477871 43 H 9.605449 11.090984 13.059176 11.496341 9.191068 44 H 5.524089 6.711348 8.681664 7.993103 5.787327 45 H 4.824049 5.490433 7.199772 6.328501 4.282891 46 H 5.802482 6.807018 8.362264 6.283837 3.965542 47 H 5.430543 6.941650 8.820984 7.491662 5.123268 48 H 6.718710 8.074663 9.859141 7.989107 5.622493 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241532 4.711629 0.000000 45 H 4.477021 7.181937 6.118737 1.767684 0.000000 46 H 3.374901 6.438152 6.187992 4.650570 4.327994 47 H 4.723718 6.817597 6.074912 4.769187 4.904307 48 H 3.318258 5.105216 4.706134 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190402288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791975207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000005 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2497 538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000153 0.000003781 0.000001173 2 9 0.000002238 0.000003262 0.000001481 3 9 -0.000001343 -0.000001131 -0.000000690 4 8 -0.000000702 -0.000000823 -0.000000426 5 7 0.000003472 -0.000000724 0.000000215 6 7 0.000003243 -0.000002600 -0.000000058 7 7 0.000005281 -0.000002057 0.000000388 8 7 -0.000001168 0.000000746 0.000000180 9 7 -0.000003145 -0.000005840 -0.000002516 10 6 0.000004387 -0.000003287 -0.000000183 11 6 0.000004504 -0.000000401 0.000000963 12 6 0.000002150 0.000000307 0.000000557 13 6 0.000000341 0.000000694 0.000000210 14 6 -0.000000747 0.000002282 0.000000569 15 6 -0.000002614 0.000002585 0.000000298 16 6 -0.000000500 0.000002166 0.000000567 17 6 -0.000000309 0.000002522 0.000000724 18 6 -0.000000900 0.000000913 0.000000030 19 6 -0.000002531 -0.000004876 -0.000001900 20 6 -0.000001419 -0.000000501 -0.000000461 21 6 -0.000001002 -0.000000507 -0.000000529 22 6 -0.000001508 -0.000001861 -0.000000859 23 6 -0.000002395 -0.000003233 -0.000001583 24 6 -0.000002667 -0.000003302 -0.000001699 25 6 -0.000002442 -0.000001828 -0.000001044 26 6 0.000000269 0.000000923 0.000000366 27 6 -0.000000560 -0.000000226 -0.000000223 28 6 -0.000000611 0.000000012 0.000000008 29 6 0.000000382 0.000001312 0.000000477 30 6 0.000001382 0.000002371 0.000001018 31 6 0.000001306 0.000002172 0.000000982 32 1 0.000004640 -0.000004620 -0.000000542 33 1 0.000004872 0.000000717 0.000001245 34 1 -0.000000906 -0.000000840 -0.000000411 35 1 0.000000014 0.000003490 0.000001110 36 1 -0.000000232 0.000003048 0.000000904 37 1 -0.000000297 0.000000526 0.000000124 38 1 -0.000001081 -0.000001909 -0.000000796 39 1 -0.000003367 -0.000004395 -0.000002076 40 1 -0.000002601 -0.000001923 -0.000001122 41 1 -0.000001305 -0.000001278 -0.000000690 42 1 0.000000418 0.000001413 0.000000548 43 1 0.000002120 0.000003422 0.000001523 44 1 0.000002843 0.000001675 0.000001094 45 1 0.000002117 -0.000000015 0.000000449 46 1 -0.000003387 0.000001400 -0.000000236 47 1 -0.000003366 0.000003671 0.000000497 48 1 -0.000002721 0.000002770 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005840 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000046 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 3.27D-11 DEPred=-1.92D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.63214708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14806 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 -0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22899 0.00000 0.00000 -0.00002 -0.00002 1.22896 D6 -0.86698 -0.00000 0.00000 -0.00002 -0.00002 -0.86700 D7 -2.94914 0.00000 0.00000 -0.00002 -0.00002 -2.94916 D8 0.00639 -0.00000 0.00000 -0.00001 -0.00001 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00001 0.00001 -0.00825 D11 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D12 -3.07240 0.00000 0.00000 0.00000 0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 -0.00001 -0.00001 0.08102 D14 -1.35972 0.00000 0.00000 0.00003 0.00003 -1.35969 D15 2.78516 0.00000 0.00000 0.00003 0.00003 2.78520 D16 0.73743 0.00000 0.00000 0.00004 0.00004 0.73747 D17 1.69607 0.00000 0.00000 0.00004 0.00004 1.69611 D18 -0.44223 0.00000 0.00000 0.00004 0.00004 -0.44219 D19 -2.48996 0.00000 0.00000 0.00004 0.00004 -2.48992 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13070 0.00000 0.00000 0.00000 0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D26 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D27 -3.13911 0.00000 0.00000 0.00001 0.00001 -3.13910 D28 0.01037 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13778 D85 0.00472 0.00000 0.00000 -0.00000 -0.00000 0.00472 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.12248 0.00000 0.00000 -0.00000 -0.00000 -3.12249 D88 0.01157 -0.00000 0.00000 -0.00000 -0.00000 0.01157 D89 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D90 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D91 0.00448 -0.00000 0.00000 -0.00000 -0.00000 0.00448 D92 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 0.00000 0.00000 0.00272 D95 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D96 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D97 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.521949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901583 8.100639 6.703095 2 9 0 -1.707122 11.026000 3.033223 3 9 0 2.316880 9.183278 -0.078988 4 8 0 1.179261 8.317507 4.484295 5 7 0 1.080600 11.284194 4.983506 6 7 0 2.362000 11.070250 5.345078 7 7 0 2.167776 13.017897 4.215791 8 7 0 -0.478476 7.325602 6.511441 9 7 0 3.572296 4.011997 12.032625 10 6 0 2.969841 12.136967 4.863546 11 6 0 0.986163 12.441970 4.309087 12 6 0 0.046466 10.312746 5.238653 13 6 0 0.063910 9.133618 4.236204 14 6 0 -1.255970 8.316076 4.393500 15 6 0 -1.256793 7.085945 3.485344 16 6 0 -1.425141 7.892683 5.822005 17 6 0 -2.169929 7.374416 8.070339 18 6 0 -0.876128 7.028271 7.795042 19 6 0 2.818164 4.523590 11.316158 20 6 0 0.069862 6.386681 8.713200 21 6 0 -0.204486 6.282010 10.080692 22 6 0 0.690269 5.670387 10.936741 23 6 0 1.888764 5.153226 10.434683 24 6 0 2.176298 5.255997 9.071160 25 6 0 1.271794 5.867333 8.223135 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219456 9.178801 1.991238 28 6 0 1.313076 9.636227 0.689982 29 6 0 0.414731 10.538089 0.151309 30 6 0 -0.614913 11.000294 0.959082 31 6 0 -0.705580 10.541023 2.257575 32 1 0 4.028964 12.287385 4.991074 33 1 0 0.050769 12.814656 3.926120 34 1 0 1.005182 7.864168 5.326160 35 1 0 -2.084650 8.969958 4.122713 36 1 0 -2.727107 7.230676 8.979654 37 1 0 -1.118537 6.693029 10.485056 38 1 0 0.472138 5.595882 11.992041 39 1 0 3.102262 4.855811 8.684575 40 1 0 1.487754 5.941887 7.167898 41 1 0 1.940009 8.476292 2.378042 42 1 0 0.523880 10.870696 -0.869984 43 1 0 -1.342552 11.711174 0.596762 44 1 0 -0.908143 10.830475 5.204920 45 1 0 0.196323 9.918701 6.241035 46 1 0 -0.403668 6.452329 3.719952 47 1 0 -2.170119 6.510820 3.625963 48 1 0 -1.192619 7.383763 2.440333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842771 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650096 4.215774 4.781975 0.000000 5 N 5.380501 3.411988 5.618814 3.010012 0.000000 6 N 6.194199 4.680213 5.743099 3.117276 1.348515 7 N 7.487623 4.514527 5.759484 4.810709 2.185649 8 N 2.551247 5.224990 7.395859 2.800231 4.520592 9 N 9.329094 12.572100 13.229110 9.013396 10.429931 10 C 7.358635 5.143765 5.794762 4.235361 2.076257 11 C 6.300237 3.299482 5.625396 4.132696 1.343207 12 C 3.965980 2.906496 5.891331 2.415214 1.441612 13 C 3.993337 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436923 3.823270 15 C 3.753513 3.991396 5.465749 2.906718 5.033209 16 C 1.731891 4.204105 7.105637 2.958522 4.299322 17 C 1.712331 6.238653 9.477076 4.996620 5.948180 18 C 2.538659 6.272743 8.765825 4.104607 5.463185 19 C 8.172585 11.461526 12.321255 7.984621 9.424828 20 C 3.975885 7.546064 9.495926 4.779382 6.238416 21 C 4.689340 8.627292 10.862492 6.113728 7.256349 22 C 6.060635 9.843560 11.676153 6.991454 8.191959 23 C 6.749772 10.109474 11.267736 6.776665 8.243617 24 C 6.283678 9.210351 9.958339 5.604129 7.365367 25 C 4.971444 7.900695 9.000719 4.471112 6.314597 26 C 5.202112 2.364523 3.614915 2.348164 2.873057 27 C 6.351928 3.614241 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604800 29 C 7.737247 3.611890 2.346640 4.928514 4.934590 30 C 6.828655 2.344278 3.602020 4.779490 4.376225 31 C 5.526351 1.356436 4.054412 3.668096 3.342670 32 H 8.276009 6.190876 6.186456 4.912999 3.114369 33 H 6.216906 2.662093 5.862000 4.670054 2.126248 34 H 4.149058 4.755137 5.716312 0.971883 3.437976 35 H 2.842791 2.357292 6.088782 3.348066 4.014407 36 H 2.443358 7.127755 10.550518 6.053855 6.848272 37 H 4.411786 8.640074 11.384307 6.627816 7.495469 38 H 6.754906 10.700270 12.727224 8.017077 9.046916 39 H 7.106429 9.650864 9.805295 5.772662 7.688246 40 H 4.913506 7.290472 7.981944 3.597286 5.785982 41 H 6.502938 4.497981 2.584348 2.245050 3.925728 42 H 8.761194 4.498501 2.586098 5.967964 5.894426 43 H 7.263183 2.557091 4.498704 5.743642 5.029662 44 H 3.697341 2.322255 6.405756 3.345379 2.051824 45 H 3.621584 3.890921 6.706735 2.572183 2.056184 46 H 4.225594 4.805107 5.412154 2.562961 5.210233 47 H 3.539958 4.577396 6.403269 3.901179 5.932554 48 H 4.648183 3.725872 4.679938 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683927 0.000000 9 N 9.798317 12.007572 7.607378 0.000000 10 C 1.318799 1.356072 6.144566 10.852363 0.000000 11 C 2.201777 1.317803 5.759579 11.722011 2.082169 12 C 2.438614 3.586648 3.289162 9.914079 3.466210 13 C 3.203336 4.417498 2.956317 9.966140 4.225885 14 C 4.645502 5.818998 2.463983 10.009669 5.716436 15 C 5.694643 6.888344 3.133764 10.287140 6.728797 16 C 4.966571 6.461950 1.301182 8.865996 6.184534 17 C 6.451715 8.094573 2.300774 7.744592 7.706015 18 C 5.729344 7.612621 1.376286 6.844230 7.034481 19 C 8.872465 11.090152 6.465634 1.159209 9.981119 20 C 6.207572 8.282569 2.455604 5.378173 7.503033 21 C 7.206950 9.241042 3.728767 4.819448 8.460230 22 C 7.951094 10.066781 4.867133 3.501042 9.159520 23 C 7.819155 10.030229 5.070983 2.586523 8.998829 24 C 6.908235 9.155423 4.228860 3.502373 8.104411 25 C 6.045007 8.245736 2.849542 4.821492 7.312901 26 C 3.636301 4.166635 4.412747 11.318212 4.269663 27 C 4.016371 4.537247 5.171997 11.535214 4.479370 28 C 4.982628 4.959590 6.514448 12.860465 5.139767 29 C 5.572279 5.073720 7.181168 13.918539 5.593762 30 C 5.301308 4.735001 6.659629 13.747448 5.421007 31 C 4.384382 4.269156 5.337217 12.509196 4.779837 32 H 2.094159 2.144465 6.873705 10.875385 1.077325 33 H 3.224622 2.146378 6.090460 12.474108 3.139906 34 H 3.481418 5.398654 1.973876 8.148985 4.725538 35 H 5.067356 5.871763 3.315075 10.915544 6.010546 36 H 7.338356 8.952440 3.340273 7.704739 8.571421 37 H 7.595629 9.492496 4.074241 5.620214 8.829082 38 H 8.816030 10.882626 5.825167 3.481568 9.991985 39 H 7.093621 9.352161 4.862516 3.484593 8.223930 40 H 5.512448 7.697226 2.492322 5.633414 6.773894 41 H 3.963584 4.904628 4.925256 10.761285 4.542998 42 H 6.484250 5.760032 8.249718 14.926884 6.360780 43 H 6.056484 5.208388 7.413724 14.635983 6.081404 44 H 3.281916 3.901855 3.765069 10.638773 4.106363 45 H 2.611313 4.194431 2.693072 8.934700 3.809276 46 H 5.622734 7.068582 2.925852 9.532262 6.708463 47 H 6.654612 7.842658 3.442602 10.482910 7.720384 48 H 5.887534 6.796174 4.133680 11.228770 6.766904 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435266 1.547757 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864845 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891822 2.504388 1.499503 2.477731 17 C 7.056064 4.643774 4.773408 3.903997 4.683931 18 C 6.702845 4.263107 4.240457 3.656939 4.326861 19 C 10.731077 8.839272 8.886171 8.882833 9.191985 20 C 7.543364 5.242806 5.252541 4.913268 5.438700 21 C 8.524915 6.305169 6.508590 6.130840 6.726981 22 C 9.479856 7.377953 7.568586 7.321306 7.830592 23 C 9.563649 7.550724 7.589120 7.509252 7.869132 24 C 8.702411 6.692908 6.547895 6.559349 6.807068 25 C 7.656841 5.492747 5.293697 5.201158 5.506853 26 C 3.283867 2.527461 1.516873 2.516005 3.004835 27 C 4.009379 3.634205 2.525313 3.555684 3.569903 28 C 4.590968 4.769946 3.793247 4.696683 4.574080 29 C 4.608516 5.105631 4.333819 5.071959 5.082035 30 C 3.983014 4.384617 3.832076 4.405815 4.702780 31 C 3.268684 3.082938 2.547131 3.132970 3.707940 32 H 3.122121 4.452054 5.122277 6.637689 7.567128 33 H 1.077275 2.825299 3.694099 4.707785 5.892549 34 H 4.689463 2.631032 1.919766 2.487345 3.018404 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922130 5.584527 5.823338 4.937119 5.689482 37 H 8.696130 6.479532 6.811960 6.305571 7.012094 38 H 10.303442 8.248531 8.534356 8.253705 8.807575 39 H 9.009582 7.140757 6.878896 7.027157 7.141908 40 H 7.118671 4.990362 4.561723 4.567503 4.733140 41 H 4.512799 3.891165 2.721138 3.781801 3.657694 42 H 5.431886 6.152615 5.413148 6.115408 6.038544 43 H 4.442785 5.043027 4.676267 5.094056 5.453807 44 H 2.643450 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157135 2.844460 4.210687 46 H 6.176933 4.172756 2.770281 2.157229 1.088271 47 H 6.753318 4.687073 3.498907 2.164192 1.088442 48 H 5.815909 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218965 0.000000 21 C 4.713881 3.016262 2.496439 3.708751 1.398663 22 C 5.964401 4.393257 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427314 2.791651 24 C 5.520823 4.937513 3.753231 2.447127 2.417365 25 C 4.140160 3.760333 2.478833 3.709946 1.398043 26 C 3.835227 6.192209 5.724859 10.265297 6.738288 27 C 4.829366 7.190216 6.534553 10.544240 7.369008 28 C 6.072515 8.468576 7.878827 11.887807 8.745121 29 C 6.522277 8.910687 8.509511 12.907539 9.521507 30 C 5.827670 8.132345 7.910470 12.688685 9.048794 31 C 4.498516 6.779377 6.559882 11.431720 7.715891 32 H 7.053446 8.487957 7.718836 10.087083 8.021658 33 H 5.477090 7.190429 7.022104 11.446088 8.014697 34 H 2.480553 4.225128 3.214565 7.094114 3.811801 35 H 2.117326 4.258730 4.326277 9.775144 5.691029 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720399 2.721641 4.571084 2.155369 38 H 6.851591 5.052073 4.635123 2.666546 3.396762 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755262 4.030532 2.676094 4.581443 2.143879 41 H 4.850332 7.106896 6.274653 9.812489 6.928070 42 H 7.579575 9.970454 9.581592 13.930239 10.590086 43 H 6.472315 8.680229 8.600137 13.560176 9.809266 44 H 3.046096 4.663376 4.600707 9.539884 5.745591 45 H 2.628590 3.926690 3.452488 7.857364 4.313092 46 H 2.745296 4.784955 4.142617 8.473640 5.016080 47 H 2.699470 4.527502 4.395837 9.379294 5.559938 48 H 3.427649 5.714210 5.375821 10.151219 6.475870 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015845 9.055608 9.005371 7.893675 6.682479 27 C 8.709666 9.623463 9.377899 8.150414 7.057273 28 C 10.086585 11.005082 10.741876 9.496089 8.423459 29 C 10.820826 11.836215 11.701166 10.515102 9.365089 30 C 10.277860 11.387057 11.412432 10.324418 9.092492 31 C 8.921404 10.049847 10.130354 9.091847 7.832069 32 H 8.938167 9.501710 9.225483 8.337858 7.698394 33 H 8.978830 10.029873 10.219448 9.387366 8.259573 34 H 5.154813 6.032451 5.850378 4.711592 3.528583 35 H 6.801293 8.063394 8.378331 7.512411 6.140477 36 H 2.911334 4.235936 5.266799 5.286881 4.292113 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291233 9.093200 8.715208 7.431283 6.435705 42 H 11.895539 12.902312 12.741579 11.536103 10.405663 43 H 10.987081 12.146548 12.256948 11.219048 9.957251 44 H 6.704984 7.876242 8.210009 7.452274 6.204395 45 H 5.303691 6.351521 6.569687 5.802648 4.636696 46 H 6.366136 7.340993 7.213218 6.059939 4.840253 47 H 6.751266 7.895291 8.042155 7.079273 5.778826 48 H 7.782374 8.869604 8.853239 7.735947 6.466351 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711267 2.385678 1.380301 32 H 5.153478 5.153217 5.736208 6.288564 6.283243 33 H 3.376272 4.281243 4.708335 4.423169 3.540954 34 H 3.182159 3.591083 4.972839 5.854705 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235185 8.258844 9.530393 9.937293 9.110485 37 H 8.322797 9.153700 10.512784 11.132014 10.466630 38 H 10.034797 10.649500 12.031961 12.830886 12.333512 39 H 8.112784 8.187427 9.485097 10.598477 10.547762 40 H 5.856699 6.111253 7.459360 8.456298 8.279981 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444130 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613396 4.718594 5.486203 5.324566 47 H 3.996695 4.612988 5.524563 5.913845 5.448513 48 H 2.664250 3.040058 3.796818 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739137 0.000000 33 H 2.919848 4.151888 0.000000 34 H 4.416840 5.368462 5.232433 0.000000 35 H 2.801575 7.009682 4.402314 3.495442 0.000000 36 H 7.760884 9.334000 8.027181 5.261113 5.198819 37 H 9.092252 9.379628 9.047720 5.700523 6.826214 38 H 10.981861 10.317013 10.832697 7.061390 8.935764 39 H 9.387631 8.350389 9.762055 4.972616 8.039953 40 H 7.076302 7.173678 7.733629 2.705558 5.586093 41 H 3.358090 5.071104 4.978672 3.152776 4.414234 42 H 3.376667 6.974569 5.196674 6.903844 5.945103 43 H 2.129151 6.963848 3.774075 6.532879 4.527395 44 H 2.968444 5.152022 2.547905 3.531924 2.452930 45 H 4.131424 4.675702 3.710333 2.390054 3.254265 46 H 4.352829 7.437193 6.381867 2.560868 3.053911 47 H 4.501100 8.582590 6.690350 3.847695 2.510264 48 H 3.199829 7.603731 5.766124 3.659114 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267774 0.000000 38 H 4.688518 2.450506 0.000000 39 H 6.301476 4.942899 4.290057 0.000000 40 H 4.765343 4.284916 4.942019 2.467084 0.000000 41 H 8.180147 8.846378 10.142997 7.364175 5.437874 42 H 10.992453 12.210134 13.901727 11.580867 9.477856 43 H 9.605453 11.091002 13.059184 11.496307 9.191036 44 H 5.524110 6.711375 8.681655 7.992993 5.787218 45 H 4.824102 5.490495 7.199786 6.328367 4.282747 46 H 5.802469 6.807026 8.362296 6.283939 3.965647 47 H 5.430509 6.941627 8.820992 7.491769 5.123380 48 H 6.718691 8.074663 9.859162 7.989187 5.622569 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181933 6.118734 1.767684 0.000000 46 H 3.374902 6.438154 6.187994 4.650568 4.328000 47 H 4.723720 6.817601 6.074916 4.769183 4.904315 48 H 3.318261 5.105220 4.706137 4.427606 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390418 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191027988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792600972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000028 -0.000026 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000004100 0.000001371 2 9 0.000002178 0.000003251 0.000001532 3 9 -0.000001625 -0.000001029 -0.000000498 4 8 -0.000000481 -0.000000831 -0.000000349 5 7 0.000002870 -0.000001053 0.000001062 6 7 0.000003311 -0.000002706 -0.000000616 7 7 0.000005090 -0.000002087 0.000000709 8 7 -0.000000936 0.000000807 -0.000000097 9 7 -0.000003029 -0.000005943 -0.000002501 10 6 0.000004414 -0.000002846 -0.000000042 11 6 0.000004879 -0.000000914 -0.000000003 12 6 0.000002395 0.000000815 0.000000700 13 6 0.000000117 0.000000521 0.000000501 14 6 -0.000000534 0.000002505 0.000000570 15 6 -0.000002802 0.000002494 0.000000185 16 6 -0.000001046 0.000002048 0.000000591 17 6 -0.000000549 0.000002416 0.000000753 18 6 -0.000000981 0.000001087 0.000000116 19 6 -0.000003072 -0.000004489 -0.000002238 20 6 -0.000001505 -0.000000508 -0.000000402 21 6 -0.000000968 -0.000000511 -0.000000141 22 6 -0.000001553 -0.000001841 -0.000000898 23 6 -0.000002015 -0.000003454 -0.000001420 24 6 -0.000002824 -0.000003257 -0.000001676 25 6 -0.000002011 -0.000002107 -0.000001144 26 6 0.000000464 0.000000817 0.000000336 27 6 -0.000000565 -0.000000328 -0.000000079 28 6 -0.000000269 -0.000000037 -0.000000561 29 6 0.000000440 0.000001253 0.000000606 30 6 0.000001249 0.000002451 0.000001151 31 6 0.000001181 0.000002256 0.000000687 32 1 0.000004660 -0.000004678 -0.000000485 33 1 0.000004933 0.000000931 0.000001265 34 1 -0.000000946 -0.000000803 -0.000000523 35 1 0.000000032 0.000003389 0.000001076 36 1 -0.000000223 0.000002916 0.000000915 37 1 -0.000000258 0.000000558 0.000000112 38 1 -0.000001109 -0.000001869 -0.000000805 39 1 -0.000003374 -0.000004408 -0.000002111 40 1 -0.000002615 -0.000001936 -0.000001163 41 1 -0.000001364 -0.000001220 -0.000000593 42 1 0.000000468 0.000001400 0.000000503 43 1 0.000002106 0.000003418 0.000001531 44 1 0.000002867 0.000001634 0.000001166 45 1 0.000002102 -0.000000110 0.000000386 46 1 -0.000003301 0.000001411 -0.000000232 47 1 -0.000003245 0.000003788 0.000000519 48 1 -0.000002640 0.000002699 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005943 RMS 0.000002048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000089 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= -1.73D-11 DEPred=-3.52D-11 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.16240011D-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: 0.44712 0.55288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.896840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100679 6.703111 2 9 0 -1.707135 11.025985 3.033203 3 9 0 2.316900 9.183277 -0.078972 4 8 0 1.179266 8.317531 4.484312 5 7 0 1.080580 11.284213 4.983508 6 7 0 2.361974 11.070286 5.345114 7 7 0 2.167761 13.017909 4.215785 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011945 12.032596 10 6 0 2.969817 12.137000 4.863576 11 6 0 0.986150 12.441974 4.309061 12 6 0 0.046447 10.312763 5.238650 13 6 0 0.063908 9.133629 4.236209 14 6 0 -1.255966 8.316075 4.393502 15 6 0 -1.256771 7.085938 3.485355 16 6 0 -1.425138 7.892690 5.822010 17 6 0 -2.169916 7.374449 8.070353 18 6 0 -0.876122 7.028282 7.795046 19 6 0 2.818158 4.523549 11.316137 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204462 6.282039 10.080697 22 6 0 0.690291 5.670404 10.936740 23 6 0 1.888761 5.153199 10.434668 24 6 0 2.176274 5.255939 9.071139 25 6 0 1.271773 5.867288 8.223120 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313088 9.636222 0.689989 29 6 0 0.414738 10.538072 0.151305 30 6 0 -0.614915 11.000274 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028935 12.287428 4.991128 33 1 0 0.050763 12.814646 3.926066 34 1 0 1.005182 7.864185 5.326172 35 1 0 -2.084650 8.969948 4.122706 36 1 0 -2.727089 7.230720 8.979672 37 1 0 -1.118493 6.693094 10.485071 38 1 0 0.472176 5.595923 11.992046 39 1 0 3.102219 4.855720 8.684543 40 1 0 1.487716 5.941819 7.167878 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870672 -0.869990 43 1 0 -1.342559 11.711144 0.596739 44 1 0 -0.908164 10.830486 5.204906 45 1 0 0.196298 9.918724 6.241035 46 1 0 -0.403641 6.452333 3.719973 47 1 0 -2.170092 6.510806 3.625972 48 1 0 -1.192593 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380468 3.411997 5.618819 3.010006 0.000000 6 N 6.194158 4.680229 5.743130 3.117280 1.348515 7 N 7.487593 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395853 2.800231 4.520604 9 N 9.329093 12.572118 13.229087 9.013392 10.429964 10 C 7.358597 5.143783 5.794787 4.235357 2.076258 11 C 6.300212 3.299488 5.625374 4.132678 1.343207 12 C 3.965950 2.906498 5.891332 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753533 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299318 17 C 1.712331 6.238651 9.477071 4.996611 5.948159 18 C 2.538659 6.272748 8.765818 4.104601 5.463184 19 C 8.172585 11.461542 12.321235 7.984617 9.424858 20 C 3.975885 7.546074 9.495914 4.779377 6.238427 21 C 4.689341 8.627295 10.862473 6.113711 7.256336 22 C 6.060636 9.843567 11.676132 6.991439 8.191957 23 C 6.749772 10.109489 11.267717 6.776660 8.243642 24 C 6.283676 9.210373 9.958327 5.604137 7.365416 25 C 4.971442 7.900715 9.000711 4.471123 6.314643 26 C 5.202104 2.364524 3.614915 2.348165 2.873060 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356436 4.054412 3.668097 3.342679 32 H 8.275967 6.190897 6.186496 4.912999 3.114369 33 H 6.216891 2.662089 5.861958 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127751 10.550514 6.053845 6.848246 37 H 4.411789 8.640069 11.384285 6.627791 7.495432 38 H 6.754908 10.700273 12.727198 8.017057 9.046900 39 H 7.106427 9.650892 9.805288 5.772680 7.688317 40 H 4.913502 7.290498 7.981944 3.597316 5.786053 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029673 44 H 3.697314 2.322255 6.405755 3.345379 2.051825 45 H 3.621544 3.890921 6.706737 2.572182 2.056183 46 H 4.225612 4.805107 5.412151 2.562962 5.210230 47 H 3.539991 4.577395 6.403266 3.901180 5.932553 48 H 4.648203 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798340 12.007607 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852389 0.000000 11 C 2.201777 1.317803 5.759592 11.722051 2.082169 12 C 2.438614 3.586648 3.289178 9.914110 3.466210 13 C 3.203345 4.417493 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287108 6.728801 16 C 4.966564 6.461946 1.301183 8.865994 6.184528 17 C 6.451679 8.094553 2.300774 7.744592 7.705983 18 C 5.729331 7.612619 1.376286 6.844230 7.034470 19 C 8.872485 11.090184 6.465631 1.159209 9.981141 20 C 6.207570 8.282579 2.455603 5.378172 7.503033 21 C 7.206917 9.241028 3.728765 4.819448 8.460199 22 C 7.951072 10.066777 4.867131 3.501042 9.159499 23 C 7.819169 10.030255 5.070981 2.586522 8.998846 24 C 6.908283 9.155475 4.228859 3.502372 8.104461 25 C 6.045052 8.245782 2.849542 4.821491 7.312946 26 C 3.636321 4.166633 4.412748 11.318212 4.269678 27 C 4.016396 4.537240 5.171994 11.535203 4.479388 28 C 4.982658 4.959587 6.514444 12.860451 5.139792 29 C 5.572309 5.073725 7.181166 13.918533 5.593791 30 C 5.301335 4.735011 6.659631 13.747451 5.421035 31 C 4.384405 4.269164 5.337221 12.509203 4.779859 32 H 2.094159 2.144465 6.873708 10.875405 1.077325 33 H 3.224622 2.146377 6.090476 12.474155 3.139906 34 H 3.481425 5.398650 1.973874 8.148983 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338313 8.952415 3.340273 7.704739 8.571381 37 H 7.595566 9.492455 4.074239 5.620215 8.829020 38 H 8.815991 10.882607 5.825165 3.481569 9.991946 39 H 7.093700 9.352238 4.862516 3.484592 8.224011 40 H 5.512529 7.697296 2.492322 5.633413 6.773972 41 H 3.963605 4.904615 4.925250 10.761266 4.543009 42 H 6.484282 5.760038 8.249716 14.926875 6.360812 43 H 6.056510 5.208403 7.413727 14.635991 6.081434 44 H 3.281914 3.901858 3.765089 10.638811 4.106363 45 H 2.611306 4.194431 2.693091 8.934737 3.809271 46 H 5.622739 7.068573 2.925831 9.532219 6.708464 47 H 6.654617 7.842655 3.442583 10.482870 7.720388 48 H 5.887546 6.796171 4.133666 11.228736 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529291 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056053 4.643759 4.773400 3.903998 4.683939 18 C 6.702850 4.263111 4.240456 3.656938 4.326853 19 C 10.731114 8.839300 8.886175 8.882827 9.191955 20 C 7.543381 5.242821 5.252543 4.913265 5.438684 21 C 8.524912 6.305166 6.508581 6.130836 6.726972 22 C 9.479864 7.377958 7.568580 7.321302 7.830577 23 C 9.563681 7.550750 7.589124 7.509246 7.869105 24 C 8.702463 6.692952 6.547909 6.559344 6.807032 25 C 7.656888 5.492789 5.293712 5.201153 5.506820 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555684 3.569901 28 C 4.590949 4.769947 3.793247 4.696683 4.574078 29 C 4.608503 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694083 4.707778 5.892535 34 H 4.689459 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089770 2.154320 36 H 7.922116 5.584509 5.823330 4.937120 5.689492 37 H 8.696105 6.479508 6.811943 6.305568 7.012095 38 H 10.303438 8.248526 8.534345 8.253700 8.807565 39 H 9.009652 7.140815 6.878919 7.027152 7.141865 40 H 7.118737 4.990424 4.561750 4.567498 4.733095 41 H 4.512776 3.891165 2.721138 3.781800 3.657692 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265298 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072513 8.468572 7.878821 11.887795 8.745114 29 C 6.522276 8.910684 8.509508 12.907533 9.521503 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053439 8.487918 7.718819 10.087098 8.021651 33 H 5.477092 7.190430 7.022118 11.446132 8.014722 34 H 2.480549 4.225118 3.214558 7.094111 3.811796 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274645 9.812471 6.928058 42 H 7.579574 9.970452 9.581589 13.930231 10.590082 43 H 6.472315 8.680228 8.600139 13.560184 9.809270 44 H 3.046099 4.663368 4.600718 9.539920 5.745613 45 H 2.628583 3.926667 3.452490 7.857399 4.313110 46 H 2.745295 4.784959 4.142605 8.473600 5.016056 47 H 2.699471 4.527516 4.395830 9.379257 5.559918 48 H 3.427649 5.714218 5.375814 10.151188 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015836 9.055601 9.005371 7.893684 6.682488 27 C 8.709651 9.623448 9.377889 8.150412 7.057274 28 C 10.086570 11.005067 10.741865 9.496085 8.423457 29 C 10.820816 11.836205 11.701161 10.515102 9.365092 30 C 10.277855 11.387054 11.412434 10.324427 9.092501 31 C 8.921401 10.049846 10.130360 9.091859 7.832082 32 H 8.938124 9.501677 9.225492 8.337906 7.698436 33 H 8.978841 10.029893 10.219487 9.387419 8.259621 34 H 5.154797 6.032438 5.850375 4.711601 3.528594 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266799 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715192 7.431276 6.435701 42 H 11.895529 12.902301 12.741573 11.536102 10.405664 43 H 10.987079 12.146549 12.256954 11.219060 9.957262 44 H 6.704991 7.876257 8.210042 7.452321 6.204440 45 H 5.303687 6.351528 6.569720 5.802702 4.636749 46 H 6.366120 7.340969 7.213181 6.059892 4.840209 47 H 6.751260 7.895277 8.042122 7.079225 5.778782 48 H 7.782365 8.869588 8.853212 7.735911 6.466319 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153500 5.153245 5.736245 6.288605 6.283280 33 H 3.376243 4.281206 4.708294 4.423131 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322781 9.153679 10.512765 11.131998 10.466619 38 H 10.034785 10.649481 12.031942 12.830872 12.333505 39 H 8.112799 8.187431 9.485098 10.598483 10.547776 40 H 5.856718 6.111263 7.459367 8.456307 8.279996 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739165 0.000000 33 H 2.919824 4.151888 0.000000 34 H 4.416840 5.368465 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760880 9.333951 8.027181 5.261101 5.198823 37 H 9.092241 9.379552 9.047714 5.700499 6.826215 38 H 10.981856 10.316958 10.832710 7.061372 8.935766 39 H 9.387650 8.350473 9.762121 4.972634 8.039953 40 H 7.076321 7.173757 7.733689 2.705589 5.586093 41 H 3.358089 5.071126 4.978635 3.152772 4.414233 42 H 3.376666 6.974614 5.196637 6.903842 5.945103 43 H 2.129151 6.963885 3.774053 6.532879 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452932 45 H 4.131425 4.675696 3.710341 2.390062 3.254261 46 H 4.352828 7.437197 6.381849 2.560856 3.053911 47 H 4.501098 8.582596 6.690340 3.847685 2.510264 48 H 3.199828 7.603745 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267785 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765337 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846353 10.142971 7.364174 5.437881 42 H 10.992450 12.210119 13.901713 11.580870 9.477862 43 H 9.605451 11.090994 13.059181 11.496324 9.191052 44 H 5.524099 6.711363 8.681662 7.993051 5.787276 45 H 4.824074 5.490465 7.199781 6.328438 4.282823 46 H 5.802476 6.807021 8.362277 6.283883 3.965589 47 H 5.430527 6.941637 8.820985 7.491710 5.123319 48 H 6.718701 8.074662 9.859150 7.989143 5.622528 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904310 48 H 3.318259 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190753382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792326319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2322 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000086 0.000003801 0.000001219 2 9 0.000002235 0.000003252 0.000001485 3 9 -0.000001435 -0.000001096 -0.000000640 4 8 -0.000000654 -0.000000829 -0.000000385 5 7 0.000003391 -0.000000819 0.000000487 6 7 0.000003167 -0.000002590 -0.000000265 7 7 0.000005228 -0.000001963 0.000000455 8 7 -0.000001046 0.000000842 -0.000000137 9 7 -0.000003180 -0.000005816 -0.000002572 10 6 0.000004419 -0.000003273 -0.000000115 11 6 0.000004545 -0.000000627 0.000000730 12 6 0.000002267 0.000000506 0.000000594 13 6 0.000000233 0.000000619 0.000000240 14 6 -0.000000698 0.000002349 0.000000654 15 6 -0.000002683 0.000002568 0.000000278 16 6 -0.000000794 0.000002203 0.000000498 17 6 -0.000000514 0.000002556 0.000000711 18 6 -0.000001015 0.000000920 0.000000244 19 6 -0.000002467 -0.000004919 -0.000001793 20 6 -0.000001408 -0.000000526 -0.000000409 21 6 -0.000001022 -0.000000509 -0.000000364 22 6 -0.000001607 -0.000001823 -0.000000847 23 6 -0.000002361 -0.000003243 -0.000001615 24 6 -0.000002682 -0.000003278 -0.000001769 25 6 -0.000002263 -0.000001921 -0.000001105 26 6 0.000000397 0.000000861 0.000000305 27 6 -0.000000625 -0.000000226 -0.000000143 28 6 -0.000000467 -0.000000055 -0.000000106 29 6 0.000000419 0.000001294 0.000000478 30 6 0.000001296 0.000002428 0.000001068 31 6 0.000001272 0.000002162 0.000000974 32 1 0.000004664 -0.000004626 -0.000000531 33 1 0.000004895 0.000000800 0.000001251 34 1 -0.000000895 -0.000000821 -0.000000457 35 1 0.000000052 0.000003429 0.000001110 36 1 -0.000000211 0.000002990 0.000000915 37 1 -0.000000290 0.000000532 0.000000112 38 1 -0.000001085 -0.000001912 -0.000000784 39 1 -0.000003354 -0.000004399 -0.000002080 40 1 -0.000002607 -0.000001915 -0.000001163 41 1 -0.000001338 -0.000001248 -0.000000673 42 1 0.000000436 0.000001418 0.000000512 43 1 0.000002109 0.000003435 0.000001516 44 1 0.000002852 0.000001662 0.000001120 45 1 0.000002107 -0.000000037 0.000000424 46 1 -0.000003361 0.000001395 -0.000000244 47 1 -0.000003319 0.000003709 0.000000497 48 1 -0.000002691 0.000002743 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005816 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000045 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= 3.18D-12 DEPred=-3.90D-11 R=-8.17D-02 Trust test=-8.17D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.25904038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62781 0.37219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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-3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 -0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.972471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100666 6.703106 2 9 0 -1.707130 11.025992 3.033211 3 9 0 2.316892 9.183275 -0.078977 4 8 0 1.179264 8.317523 4.484306 5 7 0 1.080588 11.284206 4.983507 6 7 0 2.361984 11.070272 5.345100 7 7 0 2.167768 13.017904 4.215786 8 7 0 -0.478478 7.325601 6.511441 9 7 0 3.572293 4.011966 12.032605 10 6 0 2.969827 12.136987 4.863564 11 6 0 0.986156 12.441971 4.309069 12 6 0 0.046454 10.312758 5.238651 13 6 0 0.063908 9.133625 4.236208 14 6 0 -1.255968 8.316076 4.393502 15 6 0 -1.256780 7.085941 3.485352 16 6 0 -1.425140 7.892689 5.822009 17 6 0 -2.169922 7.374437 8.070349 18 6 0 -0.876125 7.028278 7.795045 19 6 0 2.818161 4.523565 11.316144 20 6 0 0.069863 6.386680 8.713199 21 6 0 -0.204473 6.282024 10.080695 22 6 0 0.690281 5.670394 10.936740 23 6 0 1.888763 5.153210 10.434673 24 6 0 2.176285 5.255965 9.071147 25 6 0 1.271782 5.867308 8.223126 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219461 9.178803 1.991245 28 6 0 1.313083 9.636222 0.689987 29 6 0 0.414736 10.538077 0.151306 30 6 0 -0.614913 11.000281 0.959074 31 6 0 -0.705582 10.541016 2.257568 32 1 0 4.028946 12.287411 4.991108 33 1 0 0.050766 12.814650 3.926084 34 1 0 1.005181 7.864179 5.326168 35 1 0 -2.084650 8.969953 4.122709 36 1 0 -2.727096 7.230703 8.979666 37 1 0 -1.118513 6.693062 10.485065 38 1 0 0.472159 5.595900 11.992043 39 1 0 3.102239 4.855762 8.684555 40 1 0 1.487732 5.941851 7.167886 41 1 0 1.940016 8.476300 2.378055 42 1 0 0.523887 10.870680 -0.869988 43 1 0 -1.342555 11.711156 0.596748 44 1 0 -0.908155 10.830483 5.204912 45 1 0 0.196308 9.918716 6.241035 46 1 0 -0.403651 6.452332 3.719967 47 1 0 -2.170102 6.510812 3.625970 48 1 0 -1.192603 7.383754 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380480 3.411993 5.618817 3.010008 0.000000 6 N 6.194174 4.680222 5.743118 3.117278 1.348515 7 N 7.487605 4.514535 5.759480 4.810699 2.185650 8 N 2.551247 5.224994 7.395854 2.800231 4.520600 9 N 9.329094 12.572111 13.229093 9.013392 10.429950 10 C 7.358611 5.143776 5.794779 4.235359 2.076258 11 C 6.300222 3.299485 5.625381 4.132684 1.343207 12 C 3.965962 2.906497 5.891332 2.415213 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753526 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299320 17 C 1.712331 6.238653 9.477073 4.996615 5.948168 18 C 2.538659 6.272746 8.765820 4.104603 5.463185 19 C 8.172585 11.461536 12.321240 7.984617 9.424846 20 C 3.975885 7.546071 9.495917 4.779379 6.238424 21 C 4.689341 8.627296 10.862480 6.113718 7.256344 22 C 6.060636 9.843565 11.676139 6.991445 8.191960 23 C 6.749772 10.109483 11.267722 6.776661 8.243632 24 C 6.283677 9.210363 9.958328 5.604132 7.365395 25 C 4.971443 7.900706 9.000712 4.471117 6.314623 26 C 5.202107 2.364523 3.614915 2.348164 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376231 31 C 5.526346 1.356436 4.054412 3.668096 3.342675 32 H 8.275983 6.190889 6.186482 4.912999 3.114369 33 H 6.216898 2.662089 5.861973 4.670040 2.126249 34 H 4.149051 4.755139 5.716310 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127754 10.550515 6.053849 6.848258 37 H 4.411788 8.640074 11.384294 6.627802 7.495451 38 H 6.754908 10.700274 12.727208 8.017065 9.046910 39 H 7.106428 9.650879 9.805287 5.772670 7.688285 40 H 4.913504 7.290485 7.981940 3.597301 5.786021 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894431 43 H 7.263180 2.557092 4.498704 5.743642 5.029668 44 H 3.697324 2.322255 6.405756 3.345379 2.051825 45 H 3.621559 3.890922 6.706736 2.572182 2.056183 46 H 4.225606 4.805107 5.412151 2.562961 5.210230 47 H 3.539979 4.577396 6.403266 3.901179 5.932553 48 H 4.648196 3.725873 4.679934 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683933 0.000000 9 N 9.798330 12.007593 7.607376 0.000000 10 C 1.318799 1.356072 6.144570 10.852377 0.000000 11 C 2.201777 1.317803 5.759587 11.722035 2.082169 12 C 2.438614 3.586648 3.289172 9.914097 3.466210 13 C 3.203341 4.417495 2.956319 9.966142 4.225887 14 C 4.645504 5.818997 2.463981 10.009664 5.716438 15 C 5.694647 6.888341 3.133753 10.287119 6.728799 16 C 4.966567 6.461948 1.301183 8.865995 6.184531 17 C 6.451694 8.094562 2.300774 7.744593 7.705996 18 C 5.729337 7.612621 1.376286 6.844230 7.034475 19 C 8.872477 11.090171 6.465632 1.159209 9.981132 20 C 6.207572 8.282576 2.455603 5.378172 7.503034 21 C 7.206933 9.241037 3.728767 4.819448 8.460215 22 C 7.951083 10.066782 4.867132 3.501042 9.159510 23 C 7.819164 10.030245 5.070982 2.586523 8.998839 24 C 6.908262 9.155452 4.228859 3.502372 8.104439 25 C 6.045032 8.245762 2.849542 4.821492 7.312926 26 C 3.636313 4.166633 4.412747 11.318211 4.269673 27 C 4.016387 4.537243 5.171995 11.535205 4.479381 28 C 4.982647 4.959588 6.514445 12.860454 5.139783 29 C 5.572298 5.073722 7.181166 13.918533 5.593780 30 C 5.301324 4.735007 6.659630 13.747449 5.421025 31 C 4.384396 4.269160 5.337219 12.509200 4.779851 32 H 2.094159 2.144465 6.873707 10.875395 1.077325 33 H 3.224622 2.146377 6.090471 12.474137 3.139906 34 H 3.481423 5.398652 1.973875 8.148982 4.725540 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338331 8.952427 3.340273 7.704740 8.571398 37 H 7.595596 9.492478 4.074241 5.620215 8.829050 38 H 8.816010 10.882619 5.825167 3.481569 9.991965 39 H 7.093665 9.352203 4.862516 3.484592 8.223974 40 H 5.512492 7.697264 2.492321 5.633413 6.773937 41 H 3.963597 4.904620 4.925251 10.761270 4.543005 42 H 6.484269 5.760035 8.249716 14.926876 6.360800 43 H 6.056500 5.208397 7.413725 14.635987 6.081422 44 H 3.281915 3.901857 3.765081 10.638796 4.106363 45 H 2.611309 4.194431 2.693084 8.934722 3.809273 46 H 5.622736 7.068576 2.925838 9.532234 6.708463 47 H 6.654615 7.842656 3.442589 10.482884 7.720386 48 H 5.887541 6.796172 4.133670 11.228747 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547757 0.000000 14 C 4.696516 2.529292 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643766 4.773403 3.903998 4.683936 18 C 6.702850 4.263110 4.240456 3.656939 4.326856 19 C 10.731100 8.839289 8.886173 8.882829 9.191965 20 C 7.543375 5.242816 5.252542 4.913266 5.438689 21 C 8.524917 6.305170 6.508586 6.130838 6.726974 22 C 9.479864 7.377958 7.568583 7.321304 7.830581 23 C 9.563669 7.550740 7.589122 7.509248 7.869114 24 C 8.702441 6.692933 6.547902 6.559345 6.807044 25 C 7.656868 5.492771 5.293704 5.201154 5.506832 26 C 3.283857 2.527462 1.516873 2.516005 3.004834 27 C 4.009366 3.634205 2.525313 3.555683 3.569901 28 C 4.590955 4.769947 3.793247 4.696683 4.574078 29 C 4.608506 5.105632 4.333819 5.071958 5.082034 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268680 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825300 3.694089 4.707781 5.892540 34 H 4.689460 2.631037 1.919766 2.487342 3.018398 35 H 4.638911 2.755006 2.157770 1.089769 2.154319 36 H 7.922123 5.584517 5.823333 4.937120 5.689488 37 H 8.696121 6.479522 6.811952 6.305570 7.012094 38 H 10.303444 8.248531 8.534351 8.253702 8.807567 39 H 9.009621 7.140790 6.878907 7.027153 7.141881 40 H 7.118706 4.990396 4.561736 4.567499 4.733112 41 H 4.512784 3.891165 2.721138 3.781800 3.657691 42 H 5.431876 6.152616 5.413148 6.115407 6.038543 43 H 4.442783 5.043028 4.676267 5.094056 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135217 45 H 3.274625 1.087427 2.157135 2.844458 4.210685 46 H 6.176923 4.172755 2.770280 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815901 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760333 2.478832 3.709946 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190213 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887798 8.745116 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827670 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779376 6.559883 11.431723 7.715893 32 H 7.053442 8.487934 7.718826 10.087091 8.021654 33 H 5.477092 7.190432 7.022114 11.446115 8.014714 34 H 2.480551 4.225122 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326278 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052075 4.635123 2.666546 3.396762 39 H 6.157456 5.875087 4.619355 2.667642 3.397033 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850329 7.106891 6.274647 9.812476 6.928061 42 H 7.579575 9.970453 9.581590 13.930232 10.590083 43 H 6.472315 8.680229 8.600138 13.560180 9.809269 44 H 3.046098 4.663372 4.600714 9.539906 5.745606 45 H 2.628586 3.926677 3.452491 7.857385 4.313104 46 H 2.745296 4.784957 4.142609 8.473614 5.016064 47 H 2.699470 4.527510 4.395831 9.379270 5.559924 48 H 3.427649 5.714215 5.375816 10.151198 6.475859 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015841 9.055604 9.005370 7.893678 6.682483 27 C 8.709657 9.623453 9.377891 8.150410 7.057271 28 C 10.086576 11.005073 10.741867 9.496084 8.423455 29 C 10.820821 11.836209 11.701162 10.515100 9.365088 30 C 10.277858 11.387056 11.412432 10.324422 9.092496 31 C 8.921403 10.049847 10.130357 9.091853 7.832075 32 H 8.938144 9.501692 9.225488 8.337884 7.698417 33 H 8.978841 10.029889 10.219473 9.387397 8.259601 34 H 5.154804 6.032443 5.850376 4.711595 3.528588 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093186 8.715196 7.431275 6.435699 42 H 11.895533 12.902305 12.741574 11.536100 10.405661 43 H 10.987081 12.146550 12.256951 11.219054 9.957257 44 H 6.704991 7.876253 8.210029 7.452301 6.204421 45 H 5.303692 6.351527 6.569708 5.802680 4.636727 46 H 6.366124 7.340976 7.213194 6.059909 4.840224 47 H 6.751260 7.895280 8.042133 7.079243 5.778798 48 H 7.782368 8.869593 8.853221 7.735923 6.466330 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153492 5.153236 5.736232 6.288590 6.283266 33 H 3.376253 4.281219 4.708308 4.423144 3.540934 34 H 3.182158 3.591081 4.972838 5.854703 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235182 8.258840 9.530391 9.937291 9.110484 37 H 8.322789 9.153689 10.512773 11.132006 10.466626 38 H 10.034790 10.649489 12.031950 12.830879 12.333509 39 H 8.112790 8.187426 9.485094 10.598477 10.547767 40 H 5.856708 6.111255 7.459360 8.456300 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359962 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040056 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739155 0.000000 33 H 2.919832 4.151888 0.000000 34 H 4.416840 5.368464 5.232429 0.000000 35 H 2.801574 7.009687 4.402313 3.495441 0.000000 36 H 7.760882 9.333971 8.027184 5.261106 5.198823 37 H 9.092248 9.379587 9.047723 5.700510 6.826216 38 H 10.981860 10.316983 10.832710 7.061380 8.935766 39 H 9.387640 8.350435 9.762092 4.972624 8.039952 40 H 7.076311 7.173721 7.733662 2.705573 5.586092 41 H 3.358089 5.071119 4.978648 3.152773 4.414232 42 H 3.376667 6.974597 5.196649 6.903842 5.945103 43 H 2.129151 6.963871 3.774059 6.532879 4.527394 44 H 2.968445 5.152022 2.547911 3.531928 2.452932 45 H 4.131425 4.675698 3.710339 2.390059 3.254263 46 H 4.352828 7.437195 6.381854 2.560859 3.053911 47 H 4.501099 8.582593 6.690344 3.847688 2.510264 48 H 3.199828 7.603740 5.766111 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267780 0.000000 38 H 4.688521 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180141 8.846363 10.142981 7.364170 5.437874 42 H 10.992452 12.210126 13.901719 11.580865 9.477857 43 H 9.605453 11.091000 13.059184 11.496315 9.191043 44 H 5.524104 6.711372 8.681662 7.993026 5.787250 45 H 4.824086 5.490482 7.199786 6.328407 4.282790 46 H 5.802473 6.807021 8.362282 6.283903 3.965611 47 H 5.430520 6.941631 8.820985 7.491732 5.123343 48 H 6.718697 8.074662 9.859153 7.989158 5.622543 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650568 4.327997 47 H 4.723718 6.817599 6.074915 4.769185 4.904312 48 H 3.318258 5.105218 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191185027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792757965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000003 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2536 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2813 838. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000103 0.000003894 0.000001236 2 9 0.000002217 0.000003248 0.000001493 3 9 -0.000001453 -0.000001089 -0.000000606 4 8 -0.000000639 -0.000000866 -0.000000378 5 7 0.000003147 -0.000000884 0.000000489 6 7 0.000003271 -0.000002614 -0.000000146 7 7 0.000005224 -0.000002081 0.000000469 8 7 -0.000001075 0.000000713 0.000000128 9 7 -0.000003036 -0.000005938 -0.000002446 10 6 0.000004411 -0.000003089 -0.000000189 11 6 0.000004675 -0.000000568 0.000000649 12 6 0.000002246 0.000000469 0.000000598 13 6 0.000000272 0.000000695 0.000000344 14 6 -0.000000656 0.000002347 0.000000537 15 6 -0.000002674 0.000002535 0.000000253 16 6 -0.000000693 0.000002155 0.000000606 17 6 -0.000000329 0.000002522 0.000000730 18 6 -0.000000947 0.000000965 0.000000026 19 6 -0.000002967 -0.000004561 -0.000002263 20 6 -0.000001443 -0.000000494 -0.000000486 21 6 -0.000000953 -0.000000513 -0.000000342 22 6 -0.000001346 -0.000001922 -0.000000901 23 6 -0.000002237 -0.000003345 -0.000001431 24 6 -0.000002766 -0.000003309 -0.000001557 25 6 -0.000002265 -0.000001958 -0.000001073 26 6 0.000000278 0.000000901 0.000000374 27 6 -0.000000562 -0.000000254 -0.000000168 28 6 -0.000000490 0.000000033 -0.000000276 29 6 0.000000392 0.000001281 0.000000549 30 6 0.000001345 0.000002373 0.000001085 31 6 0.000001301 0.000002188 0.000000841 32 1 0.000004636 -0.000004643 -0.000000510 33 1 0.000004914 0.000000782 0.000001243 34 1 -0.000000918 -0.000000806 -0.000000476 35 1 0.000000017 0.000003448 0.000001100 36 1 -0.000000224 0.000002993 0.000000914 37 1 -0.000000297 0.000000572 0.000000114 38 1 -0.000001089 -0.000001871 -0.000000850 39 1 -0.000003406 -0.000004405 -0.000002095 40 1 -0.000002630 -0.000001938 -0.000001134 41 1 -0.000001304 -0.000001272 -0.000000641 42 1 0.000000434 0.000001400 0.000000549 43 1 0.000002112 0.000003416 0.000001521 44 1 0.000002881 0.000001655 0.000001126 45 1 0.000002107 -0.000000033 0.000000404 46 1 -0.000003364 0.000001407 -0.000000236 47 1 -0.000003329 0.000003716 0.000000504 48 1 -0.000002686 0.000002746 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005938 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000036 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.00D-11 DEPred=-9.97D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.21084500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-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 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00000 0.00000 2.14950 A41 2.14807 -0.00000 0.00000 -0.00000 -0.00000 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13344 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 0.00000 0.00000 0.00002 0.00002 -2.94914 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00000 -0.00000 -0.00826 D11 -3.13802 -0.00000 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D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 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 0.000042 0.000004 NO Predicted change in Energy=-1.604748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100711 6.703125 2 9 0 -1.707146 11.025973 3.033187 3 9 0 2.316917 9.183275 -0.078959 4 8 0 1.179271 8.317552 4.484326 5 7 0 1.080563 11.284230 4.983510 6 7 0 2.361951 11.070317 5.345143 7 7 0 2.167747 13.017921 4.215779 8 7 0 -0.478477 7.325597 6.511441 9 7 0 3.572282 4.011900 12.032572 10 6 0 2.969797 12.137028 4.863601 11 6 0 0.986139 12.441978 4.309040 12 6 0 0.046432 10.312777 5.238647 13 6 0 0.063906 9.133638 4.236213 14 6 0 -1.255961 8.316075 4.393504 15 6 0 -1.256752 7.085933 3.485364 16 6 0 -1.425136 7.892697 5.822014 17 6 0 -2.169905 7.374476 8.070365 18 6 0 -0.876117 7.028292 7.795050 19 6 0 2.818153 4.523514 11.316119 20 6 0 0.069868 6.386678 8.713198 21 6 0 -0.204441 6.282064 10.080702 22 6 0 0.690309 5.670418 10.936740 23 6 0 1.888759 5.153176 10.434656 24 6 0 2.176253 5.255890 9.071121 25 6 0 1.271754 5.867249 8.223108 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219473 9.178810 1.991256 28 6 0 1.313098 9.636218 0.689995 29 6 0 0.414744 10.538058 0.151301 30 6 0 -0.614916 11.000257 0.959058 31 6 0 -0.705588 10.541003 2.257555 32 1 0 4.028911 12.287466 4.991171 33 1 0 0.050756 12.814639 3.926021 34 1 0 1.005182 7.864201 5.326183 35 1 0 -2.084650 8.969940 4.122700 36 1 0 -2.727073 7.230755 8.979687 37 1 0 -1.118455 6.693149 10.485084 38 1 0 0.472209 5.595957 11.992050 39 1 0 3.102182 4.855642 8.684517 40 1 0 1.487682 5.941760 7.167861 41 1 0 1.940034 8.476319 2.378079 42 1 0 0.523898 10.870652 -0.869996 43 1 0 -1.342564 11.711119 0.596720 44 1 0 -0.908181 10.830495 5.204894 45 1 0 0.196277 9.918743 6.241035 46 1 0 -0.403618 6.452335 3.719992 47 1 0 -2.170069 6.510794 3.625980 48 1 0 -1.192569 7.383737 2.440349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842749 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650080 4.215774 4.781975 0.000000 5 N 5.380440 3.412005 5.618823 3.010001 0.000000 6 N 6.194125 4.680242 5.743156 3.117283 1.348515 7 N 7.487568 4.514551 5.759473 4.810683 2.185650 8 N 2.551247 5.225004 7.395848 2.800232 4.520614 9 N 9.329093 12.572133 13.229069 9.013388 10.429992 10 C 7.358566 5.143797 5.794808 4.235355 2.076258 11 C 6.300191 3.299493 5.625358 4.132664 1.343207 12 C 3.965926 2.906500 5.891334 2.415212 1.441611 13 C 3.993315 2.857417 4.868185 1.404135 2.493409 14 C 2.844066 3.065547 5.789682 2.436926 3.823270 15 C 3.753551 3.991396 5.465743 2.906719 5.033208 16 C 1.731890 4.204106 7.105634 2.958521 4.299315 17 C 1.712331 6.238649 9.477067 4.996603 5.948141 18 C 2.538659 6.272752 8.765811 4.104596 5.463183 19 C 8.172584 11.461556 12.321218 7.984614 9.424884 20 C 3.975885 7.546082 9.495905 4.779373 6.238436 21 C 4.689343 8.627297 10.862458 6.113697 7.256326 22 C 6.060637 9.843572 11.676114 6.991427 8.191955 23 C 6.749771 10.109502 11.267703 6.776657 8.243664 24 C 6.283675 9.210391 9.958319 5.604145 7.365459 25 C 4.971441 7.900732 9.000706 4.471133 6.314683 26 C 5.202098 2.364524 3.614915 2.348165 2.873064 27 C 6.351920 3.614241 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737241 3.611890 2.346640 4.928514 4.934605 30 C 6.828645 2.344278 3.602020 4.779490 4.376243 31 C 5.526336 1.356437 4.054412 3.668097 3.342686 32 H 8.275933 6.190914 6.186529 4.912999 3.114370 33 H 6.216878 2.662086 5.861924 4.670015 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437980 35 H 2.842795 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127749 10.550510 6.053836 6.848225 37 H 4.411791 8.640063 11.384266 6.627769 7.495400 38 H 6.754910 10.700275 12.727178 8.017040 9.046887 39 H 7.106425 9.650915 9.805283 5.772696 7.688377 40 H 4.913498 7.290520 7.981945 3.597341 5.786114 41 H 6.502930 4.497981 2.584350 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894442 43 H 7.263173 2.557091 4.498704 5.743643 5.029682 44 H 3.697291 2.322255 6.405755 3.345378 2.051826 45 H 3.621511 3.890922 6.706740 2.572182 2.056182 46 H 4.225627 4.805107 5.412150 2.562962 5.210228 47 H 3.540018 4.577395 6.403262 3.901180 5.932552 48 H 4.648220 3.725873 4.679930 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683944 0.000000 9 N 9.798360 12.007639 7.607373 0.000000 10 C 1.318799 1.356071 6.144577 10.852412 0.000000 11 C 2.201777 1.317803 5.759602 11.722086 2.082169 12 C 2.438614 3.586647 3.289191 9.914136 3.466210 13 C 3.203351 4.417490 2.956325 9.966149 4.225892 14 C 4.645509 5.818996 2.463978 10.009656 5.716441 15 C 5.694656 6.888337 3.133735 10.287080 6.728805 16 C 4.966559 6.461944 1.301183 8.865992 6.184524 17 C 6.451650 8.094536 2.300774 7.744592 7.705957 18 C 5.729320 7.612618 1.376286 6.844229 7.034461 19 C 8.872503 11.090212 6.465629 1.159209 9.981161 20 C 6.207569 8.282587 2.455602 5.378171 7.503033 21 C 7.206889 9.241015 3.728764 4.819448 8.460173 22 C 7.951054 10.066774 4.867129 3.501042 9.159483 23 C 7.819183 10.030278 5.070979 2.586522 8.998861 24 C 6.908325 9.155520 4.228858 3.502371 8.104505 25 C 6.045091 8.245823 2.849542 4.821490 7.312986 26 C 3.636338 4.166631 4.412749 11.318213 4.269691 27 C 4.016417 4.537235 5.171992 11.535194 4.479403 28 C 4.982683 4.959586 6.514441 12.860441 5.139814 29 C 5.572334 5.073729 7.181165 13.918527 5.593815 30 C 5.301357 4.735020 6.659632 13.747454 5.421058 31 C 4.384424 4.269171 5.337224 12.509209 4.779877 32 H 2.094159 2.144465 6.873711 10.875423 1.077325 33 H 3.224622 2.146376 6.090490 12.474195 3.139906 34 H 3.481431 5.398647 1.973873 8.148981 4.725542 35 H 5.067367 5.871771 3.315077 10.915544 6.010558 36 H 7.338278 8.952395 3.340273 7.704739 8.571349 37 H 7.595513 9.492420 4.074236 5.620216 8.828969 38 H 8.815958 10.882591 5.825163 3.481570 9.991913 39 H 7.093769 9.352304 4.862516 3.484590 8.224081 40 H 5.512598 7.697358 2.492323 5.633412 6.774040 41 H 3.963623 4.904604 4.925245 10.761251 4.543019 42 H 6.484308 5.760044 8.249714 14.926868 6.360837 43 H 6.056532 5.208416 7.413729 14.635997 6.081457 44 H 3.281912 3.901860 3.765106 10.638843 4.106363 45 H 2.611300 4.194432 2.693106 8.934769 3.809268 46 H 5.622743 7.068567 2.925813 9.532182 6.708464 47 H 6.654621 7.842653 3.442568 10.482837 7.720390 48 H 5.887556 6.796169 4.133655 11.228706 6.766921 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435248 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864829 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056043 4.643747 4.773393 3.903999 4.683945 18 C 6.702855 4.263114 4.240454 3.656937 4.326847 19 C 10.731146 8.839325 8.886180 8.882822 9.191929 20 C 7.543395 5.242833 5.252544 4.913263 5.438669 21 C 8.524910 6.305163 6.508574 6.130833 6.726964 22 C 9.479870 7.377963 7.568576 7.321298 7.830564 23 C 9.563709 7.550772 7.589128 7.509242 7.869082 24 C 8.702508 6.692989 6.547922 6.559339 6.807001 25 C 7.656928 5.492826 5.293725 5.201150 5.506791 26 C 3.283842 2.527463 1.516873 2.516005 3.004834 27 C 4.009343 3.634207 2.525313 3.555683 3.569900 28 C 4.590934 4.769949 3.793248 4.696682 4.574076 29 C 4.608492 5.105634 4.333819 5.071957 5.082031 30 C 3.983004 4.384621 3.832077 4.405813 4.702777 31 C 3.268676 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637697 7.567142 33 H 1.077275 2.825300 3.694071 4.707773 5.892523 34 H 4.689455 2.631044 1.919767 2.487338 3.018387 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922104 5.584494 5.823323 4.937122 5.689500 37 H 8.696083 6.479488 6.811927 6.305564 7.012096 38 H 10.303434 8.248522 8.534337 8.253697 8.807555 39 H 9.009713 7.140865 6.878938 7.027148 7.141828 40 H 7.118794 4.990476 4.561774 4.567495 4.733057 41 H 4.512757 3.891164 2.721137 3.781799 3.657690 42 H 5.431864 6.152619 5.413148 6.115406 6.038540 43 H 4.442785 5.043031 4.676267 5.094055 5.453804 44 H 2.643460 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844453 4.210681 46 H 6.176910 4.172753 2.770279 2.157228 1.088271 47 H 6.753307 4.687072 3.498906 2.164192 1.088442 48 H 5.815890 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713880 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265298 6.738287 27 C 4.829363 7.190206 6.534543 10.544222 7.368995 28 C 6.072513 8.468568 7.878817 11.887786 8.745108 29 C 6.522275 8.910681 8.509506 12.907528 9.521501 30 C 5.827669 8.132341 7.910470 12.688691 9.048797 31 C 4.498515 6.779371 6.559884 11.431732 7.715897 32 H 7.053433 8.487886 7.718805 10.087112 8.021645 33 H 5.477094 7.190431 7.022129 11.446169 8.014743 34 H 2.480546 4.225109 3.214552 7.094109 3.811792 35 H 2.117328 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157454 5.875084 4.619354 2.667641 3.397032 40 H 3.755259 4.030525 2.676092 4.581443 2.143879 41 H 4.850327 7.106882 6.274637 9.812457 6.928048 42 H 7.579574 9.970450 9.581586 13.930225 10.590078 43 H 6.472315 8.680227 8.600140 13.560190 9.809274 44 H 3.046102 4.663361 4.600727 9.539950 5.745632 45 H 2.628578 3.926647 3.452492 7.857430 4.313125 46 H 2.745294 4.784962 4.142594 8.473565 5.016035 47 H 2.699471 4.527528 4.395824 9.379226 5.559902 48 H 3.427650 5.714224 5.375808 10.151160 6.475840 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055594 9.005371 7.893691 6.682497 27 C 8.709638 9.623435 9.377882 8.150412 7.057275 28 C 10.086558 11.005054 10.741856 9.496083 8.423457 29 C 10.820808 11.836197 11.701157 10.515104 9.365094 30 C 10.277851 11.387051 11.412437 10.324435 9.092509 31 C 8.921398 10.049845 10.130365 9.091871 7.832093 32 H 8.938089 9.501651 9.225501 8.337948 7.698474 33 H 8.978850 10.029910 10.219521 9.387464 8.259662 34 H 5.154784 6.032427 5.850373 4.711609 3.528604 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911343 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861849 3.384476 2.137042 1.079686 41 H 8.291196 9.093161 8.715179 7.431270 6.435698 42 H 11.895520 12.902292 12.741567 11.536101 10.405665 43 H 10.987078 12.146549 12.256960 11.219070 9.957272 44 H 6.704996 7.876269 8.210069 7.452360 6.204477 45 H 5.303682 6.351533 6.569747 5.802749 4.636795 46 H 6.366106 7.340949 7.213150 6.059852 4.840171 47 H 6.751255 7.895265 8.042094 7.079185 5.778744 48 H 7.782357 8.869574 8.853188 7.735880 6.466291 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153517 5.153268 5.736277 6.288639 6.283310 33 H 3.376219 4.281176 4.708262 4.423101 3.540900 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235174 8.258833 9.530385 9.937287 9.110481 37 H 8.322766 9.153662 10.512748 11.131985 10.466609 38 H 10.034775 10.649465 12.031926 12.830861 12.333499 39 H 8.112812 8.187436 9.485100 10.598489 10.547789 40 H 5.856735 6.111273 7.459373 8.456315 8.280009 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613393 4.718591 5.486200 5.324565 47 H 3.996693 4.612984 5.524558 5.913840 5.448509 48 H 2.664248 3.040053 3.796812 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739188 0.000000 33 H 2.919804 4.151888 0.000000 34 H 4.416841 5.368467 5.232420 0.000000 35 H 2.801574 7.009696 4.402312 3.495439 0.000000 36 H 7.760877 9.333912 8.027182 5.261092 5.198827 37 H 9.092231 9.379489 9.047707 5.700479 6.826217 38 H 10.981852 10.316914 10.832719 7.061358 8.935768 39 H 9.387667 8.350547 9.762178 4.972650 8.039953 40 H 7.076339 7.173827 7.733740 2.705616 5.586092 41 H 3.358089 5.071143 4.978606 3.152769 4.414232 42 H 3.376666 6.974651 5.196607 6.903840 5.945102 43 H 2.129151 6.963916 3.774035 6.532879 4.527394 44 H 2.968444 5.152021 2.547922 3.531936 2.452935 45 H 4.131427 4.675691 3.710348 2.390069 3.254259 46 H 4.352827 7.437200 6.381834 2.560846 3.053911 47 H 4.501097 8.582600 6.690332 3.847677 2.510263 48 H 3.199827 7.603756 5.766089 3.659097 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267794 0.000000 38 H 4.688528 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180132 8.846331 10.142950 7.364174 5.437887 42 H 10.992448 12.210106 13.901701 11.580873 9.477868 43 H 9.605450 11.090987 13.059178 11.496339 9.191066 44 H 5.524090 6.711352 8.681667 7.993101 5.787324 45 H 4.824052 5.490439 7.199776 6.328498 4.282887 46 H 5.802481 6.807015 8.362260 6.283835 3.965540 47 H 5.430542 6.941646 8.820980 7.491660 5.123267 48 H 6.718709 8.074662 9.859139 7.989105 5.622492 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374899 6.438151 6.187993 4.650570 4.327993 47 H 4.723716 6.817596 6.074912 4.769187 4.904307 48 H 3.318255 5.105215 4.706135 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190259778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791832683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000018 0.000018 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2410 2175. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000051 0.000003576 0.000001123 2 9 0.000002188 0.000003296 0.000001511 3 9 -0.000001388 -0.000001097 -0.000000665 4 8 -0.000000773 -0.000000799 -0.000000443 5 7 0.000004110 -0.000000780 0.000000139 6 7 0.000003151 -0.000002328 -0.000000035 7 7 0.000005472 -0.000001809 0.000000155 8 7 -0.000001180 0.000000858 -0.000000211 9 7 -0.000003204 -0.000005791 -0.000002544 10 6 0.000004252 -0.000003888 0.000000013 11 6 0.000004144 -0.000000225 0.000001230 12 6 0.000002090 0.000000229 0.000000514 13 6 0.000000354 0.000000592 0.000000151 14 6 -0.000000863 0.000002175 0.000000704 15 6 -0.000002553 0.000002621 0.000000365 16 6 -0.000000463 0.000002285 0.000000504 17 6 -0.000000581 0.000002697 0.000000709 18 6 -0.000001041 0.000000856 0.000000166 19 6 -0.000002583 -0.000004850 -0.000001993 20 6 -0.000001296 -0.000000572 -0.000000372 21 6 -0.000001072 -0.000000528 -0.000000382 22 6 -0.000001263 -0.000001972 -0.000000927 23 6 -0.000002384 -0.000003230 -0.000001620 24 6 -0.000002634 -0.000003362 -0.000001399 25 6 -0.000002293 -0.000001866 -0.000001059 26 6 0.000000554 0.000000723 0.000000345 27 6 -0.000000519 -0.000000163 -0.000000418 28 6 -0.000000623 -0.000000109 0.000000350 29 6 0.000000516 0.000001238 0.000000380 30 6 0.000001388 0.000002463 0.000000747 31 6 0.000001135 0.000002237 0.000001272 32 1 0.000004655 -0.000004558 -0.000000581 33 1 0.000004759 0.000000711 0.000001179 34 1 -0.000000871 -0.000000832 -0.000000400 35 1 0.000000032 0.000003519 0.000001113 36 1 -0.000000205 0.000003066 0.000000923 37 1 -0.000000329 0.000000536 0.000000101 38 1 -0.000001099 -0.000001904 -0.000000828 39 1 -0.000003444 -0.000004349 -0.000002074 40 1 -0.000002628 -0.000001890 -0.000001184 41 1 -0.000001371 -0.000001225 -0.000000738 42 1 0.000000388 0.000001438 0.000000538 43 1 0.000002083 0.000003456 0.000001521 44 1 0.000002769 0.000001708 0.000001062 45 1 0.000002114 0.000000014 0.000000461 46 1 -0.000003417 0.000001393 -0.000000250 47 1 -0.000003389 0.000003646 0.000000482 48 1 -0.000002737 0.000002793 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005791 RMS 0.000002045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000089 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= -2.23D-11 DEPred=-1.60D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.41369029D-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: 0.28536 0.71464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 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 0.000161 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.926606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901569 8.100678 6.703111 2 9 0 -1.707135 11.025986 3.033203 3 9 0 2.316899 9.183275 -0.078972 4 8 0 1.179266 8.317532 4.484312 5 7 0 1.080581 11.284213 4.983508 6 7 0 2.361974 11.070285 5.345113 7 7 0 2.167762 13.017909 4.215784 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572289 4.011946 12.032596 10 6 0 2.969818 12.136999 4.863575 11 6 0 0.986152 12.441973 4.309061 12 6 0 0.046448 10.312764 5.238650 13 6 0 0.063907 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393503 15 6 0 -1.256772 7.085939 3.485355 16 6 0 -1.425139 7.892691 5.822010 17 6 0 -2.169917 7.374448 8.070353 18 6 0 -0.876123 7.028282 7.795047 19 6 0 2.818159 4.523550 11.316137 20 6 0 0.069865 6.386679 8.713199 21 6 0 -0.204464 6.282036 10.080697 22 6 0 0.690289 5.670401 10.936740 23 6 0 1.888762 5.153200 10.434668 24 6 0 2.176276 5.255943 9.071139 25 6 0 1.271774 5.867291 8.223121 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219465 9.178805 1.991248 28 6 0 1.313087 9.636221 0.689989 29 6 0 0.414738 10.538071 0.151305 30 6 0 -0.614914 11.000274 0.959069 31 6 0 -0.705584 10.541012 2.257564 32 1 0 4.028936 12.287426 4.991127 33 1 0 0.050764 12.814647 3.926065 34 1 0 1.005181 7.864186 5.326173 35 1 0 -2.084650 8.969949 4.122706 36 1 0 -2.727090 7.230717 8.979672 37 1 0 -1.118496 6.693087 10.485070 38 1 0 0.472174 5.595917 11.992045 39 1 0 3.102222 4.855727 8.684544 40 1 0 1.487718 5.941825 7.167879 41 1 0 1.940022 8.476306 2.378062 42 1 0 0.523890 10.870671 -0.869990 43 1 0 -1.342558 11.711145 0.596739 44 1 0 -0.908163 10.830487 5.204906 45 1 0 0.196298 9.918725 6.241035 46 1 0 -0.403641 6.452333 3.719974 47 1 0 -2.170093 6.510807 3.625973 48 1 0 -1.192593 7.383749 2.440342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650087 4.215774 4.781975 0.000000 5 N 5.380469 3.411997 5.618819 3.010006 0.000000 6 N 6.194160 4.680228 5.743130 3.117279 1.348515 7 N 7.487595 4.514541 5.759478 4.810694 2.185650 8 N 2.551247 5.224997 7.395852 2.800231 4.520604 9 N 9.329093 12.572117 13.229086 9.013391 10.429962 10 C 7.358598 5.143783 5.794787 4.235357 2.076258 11 C 6.300214 3.299488 5.625374 4.132678 1.343207 12 C 3.965952 2.906498 5.891333 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753533 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238652 9.477071 4.996611 5.948161 18 C 2.538659 6.272748 8.765817 4.104601 5.463185 19 C 8.172585 11.461542 12.321233 7.984616 9.424857 20 C 3.975885 7.546075 9.495914 4.779377 6.238427 21 C 4.689342 8.627297 10.862473 6.113712 7.256339 22 C 6.060636 9.843568 11.676132 6.991439 8.191959 23 C 6.749772 10.109489 11.267716 6.776660 8.243642 24 C 6.283676 9.210372 9.958325 5.604136 7.365414 25 C 4.971443 7.900713 9.000710 4.471121 6.314641 26 C 5.202105 2.364524 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828651 2.344278 3.602020 4.779490 4.376235 31 C 5.526343 1.356437 4.054412 3.668097 3.342679 32 H 8.275969 6.190897 6.186496 4.912998 3.114369 33 H 6.216893 2.662089 5.861958 4.670032 2.126249 34 H 4.149047 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550513 6.053845 6.848249 37 H 4.411789 8.640071 11.384286 6.627792 7.495436 38 H 6.754908 10.700274 12.727199 8.017058 9.046903 39 H 7.106427 9.650890 9.805285 5.772677 7.688312 40 H 4.913502 7.290495 7.981941 3.597312 5.786048 41 H 6.502934 4.497981 2.584349 2.245049 3.925726 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263179 2.557092 4.498704 5.743642 5.029673 44 H 3.697315 2.322255 6.405755 3.345379 2.051825 45 H 3.621546 3.890922 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412151 2.562962 5.210230 47 H 3.539990 4.577395 6.403265 3.901180 5.932553 48 H 4.648203 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798338 12.007606 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852387 0.000000 11 C 2.201777 1.317803 5.759591 11.722050 2.082169 12 C 2.438614 3.586647 3.289178 9.914109 3.466210 13 C 3.203344 4.417493 2.956321 9.966144 4.225888 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133748 10.287107 6.728801 16 C 4.966564 6.461947 1.301183 8.865994 6.184529 17 C 6.451681 8.094555 2.300774 7.744592 7.705985 18 C 5.729331 7.612620 1.376286 6.844229 7.034470 19 C 8.872484 11.090183 6.465631 1.159209 9.981140 20 C 6.207571 8.282579 2.455603 5.378172 7.503033 21 C 7.206920 9.241031 3.728766 4.819448 8.460202 22 C 7.951074 10.066779 4.867131 3.501042 9.159502 23 C 7.819169 10.030255 5.070981 2.586522 8.998845 24 C 6.908280 9.155471 4.228859 3.502371 8.104458 25 C 6.045049 8.245779 2.849542 4.821491 7.312943 26 C 3.636321 4.166632 4.412748 11.318211 4.269678 27 C 4.016396 4.537240 5.171994 11.535201 4.479387 28 C 4.982658 4.959587 6.514444 12.860450 5.139792 29 C 5.572309 5.073724 7.181166 13.918531 5.593791 30 C 5.301335 4.735011 6.659631 13.747450 5.421035 31 C 4.384405 4.269164 5.337221 12.509203 4.779859 32 H 2.094159 2.144465 6.873707 10.875403 1.077325 33 H 3.224622 2.146377 6.090476 12.474154 3.139906 34 H 3.481425 5.398650 1.973874 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338316 8.952418 3.340273 7.704739 8.571383 37 H 7.595571 9.492461 4.074239 5.620215 8.829026 38 H 8.815994 10.882611 5.825165 3.481569 9.991950 39 H 7.093695 9.352232 4.862516 3.484591 8.224005 40 H 5.512523 7.697291 2.492322 5.633413 6.773966 41 H 3.963605 4.904615 4.925249 10.761264 4.543009 42 H 6.484281 5.760038 8.249715 14.926874 6.360811 43 H 6.056510 5.208403 7.413726 14.635990 6.081433 44 H 3.281914 3.901858 3.765089 10.638810 4.106363 45 H 2.611306 4.194431 2.693090 8.934737 3.809272 46 H 5.622738 7.068573 2.925831 9.532219 6.708463 47 H 6.654616 7.842655 3.442583 10.482870 7.720387 48 H 5.887546 6.796171 4.133666 11.228735 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864836 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504386 1.499503 2.477731 17 C 7.056055 4.643761 4.773400 3.903998 4.683938 18 C 6.702851 4.263111 4.240456 3.656938 4.326853 19 C 10.731113 8.839300 8.886175 8.882827 9.191955 20 C 7.543381 5.242821 5.252543 4.913265 5.438683 21 C 8.524915 6.305168 6.508582 6.130836 6.726971 22 C 9.479866 7.377960 7.568581 7.321302 7.830576 23 C 9.563681 7.550750 7.589124 7.509246 7.869105 24 C 8.702460 6.692950 6.547908 6.559343 6.807032 25 C 7.656885 5.492788 5.293710 5.201153 5.506820 26 C 3.283853 2.527462 1.516873 2.516005 3.004834 27 C 4.009359 3.634206 2.525313 3.555683 3.569901 28 C 4.590949 4.769948 3.793247 4.696683 4.574078 29 C 4.608502 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825300 3.694083 4.707779 5.892535 34 H 4.689458 2.631039 1.919767 2.487341 3.018395 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922119 5.584511 5.823330 4.937120 5.689491 37 H 8.696110 6.479512 6.811945 6.305568 7.012094 38 H 10.303441 8.248529 8.534347 8.253701 8.807564 39 H 9.009648 7.140812 6.878916 7.027152 7.141865 40 H 7.118732 4.990420 4.561747 4.567498 4.733096 41 H 4.512776 3.891165 2.721137 3.781800 3.657691 42 H 5.431873 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176920 4.172754 2.770280 2.157229 1.088271 47 H 6.753312 4.687073 3.498906 2.164192 1.088442 48 H 5.815898 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544229 7.369000 28 C 6.072513 8.468572 7.878821 11.887794 8.745114 29 C 6.522276 8.910684 8.509508 12.907531 9.521503 30 C 5.827669 8.132344 7.910470 12.688687 9.048796 31 C 4.498515 6.779375 6.559883 11.431726 7.715894 32 H 7.053439 8.487920 7.718819 10.087096 8.021651 33 H 5.477093 7.190432 7.022119 11.446131 8.014723 34 H 2.480549 4.225118 3.214557 7.094110 3.811796 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106888 6.274644 9.812470 6.928057 42 H 7.579574 9.970452 9.581589 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560183 9.809270 44 H 3.046100 4.663370 4.600719 9.539919 5.745614 45 H 2.628584 3.926668 3.452491 7.857399 4.313110 46 H 2.745295 4.784958 4.142604 8.473599 5.016055 47 H 2.699470 4.527515 4.395829 9.379257 5.559918 48 H 3.427649 5.714217 5.375814 10.151187 6.475854 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015837 9.055601 9.005370 7.893682 6.682487 27 C 8.709651 9.623448 9.377889 8.150410 7.057272 28 C 10.086571 11.005067 10.741864 9.496084 8.423456 29 C 10.820817 11.836205 11.701160 10.515101 9.365090 30 C 10.277857 11.387055 11.412434 10.324426 9.092500 31 C 8.921402 10.049846 10.130360 9.091858 7.832080 32 H 8.938127 9.501679 9.225491 8.337902 7.698433 33 H 8.978844 10.029896 10.219487 9.387417 8.259619 34 H 5.154798 6.032439 5.850375 4.711599 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291213 9.093178 8.715191 7.431274 6.435699 42 H 11.895529 12.902301 12.741572 11.536100 10.405662 43 H 10.987080 12.146550 12.256954 11.219059 9.957261 44 H 6.704993 7.876259 8.210042 7.452319 6.204438 45 H 5.303689 6.351529 6.569720 5.802700 4.636747 46 H 6.366119 7.340968 7.213181 6.059892 4.840209 47 H 6.751259 7.895276 8.042122 7.079226 5.778783 48 H 7.782364 8.869588 8.853211 7.735911 6.466319 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153499 5.153245 5.736245 6.288605 6.283279 33 H 3.376243 4.281206 4.708295 4.423131 3.540924 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875663 4.947523 4.036204 36 H 7.235180 8.258838 9.530389 9.937290 9.110484 37 H 8.322783 9.153681 10.512766 11.132000 10.466621 38 H 10.034786 10.649482 12.031943 12.830873 12.333507 39 H 8.112796 8.187429 9.485095 10.598480 10.547774 40 H 5.856715 6.111260 7.459364 8.456304 8.279993 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193143 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739165 0.000000 33 H 2.919824 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495440 0.000000 36 H 7.760881 9.333954 8.027184 5.261101 5.198824 37 H 9.092243 9.379558 9.047719 5.700500 6.826216 38 H 10.981858 10.316962 10.832713 7.061373 8.935767 39 H 9.387648 8.350467 9.762117 4.972632 8.039952 40 H 7.076319 7.173751 7.733685 2.705586 5.586092 41 H 3.358089 5.071125 4.978636 3.152772 4.414233 42 H 3.376667 6.974613 5.196637 6.903842 5.945103 43 H 2.129151 6.963885 3.774053 6.532880 4.527394 44 H 2.968444 5.152021 2.547914 3.531931 2.452933 45 H 4.131426 4.675696 3.710341 2.390062 3.254262 46 H 4.352828 7.437196 6.381849 2.560856 3.053911 47 H 4.501098 8.582595 6.690341 3.847685 2.510264 48 H 3.199828 7.603744 5.766104 3.659105 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846354 10.142971 7.364171 5.437878 42 H 10.992451 12.210120 13.901714 11.580867 9.477860 43 H 9.605453 11.090996 13.059183 11.496322 9.191050 44 H 5.524101 6.711367 8.681664 7.993049 5.787272 45 H 4.824076 5.490470 7.199784 6.328434 4.282819 46 H 5.802475 6.807019 8.362276 6.283883 3.965590 47 H 5.430526 6.941636 8.820984 7.491712 5.123321 48 H 6.718700 8.074662 9.859149 7.989143 5.622528 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477019 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190804665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792377597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000014 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000003826 0.000001205 2 9 0.000002221 0.000003256 0.000001493 3 9 -0.000001398 -0.000001108 -0.000000645 4 8 -0.000000681 -0.000000836 -0.000000396 5 7 0.000003332 -0.000000848 0.000000413 6 7 0.000003169 -0.000002545 -0.000000151 7 7 0.000005290 -0.000001989 0.000000371 8 7 -0.000001105 0.000000754 -0.000000004 9 7 -0.000003106 -0.000005890 -0.000002503 10 6 0.000004435 -0.000003246 -0.000000105 11 6 0.000004533 -0.000000600 0.000000795 12 6 0.000002202 0.000000425 0.000000572 13 6 0.000000302 0.000000736 0.000000277 14 6 -0.000000696 0.000002313 0.000000601 15 6 -0.000002651 0.000002551 0.000000275 16 6 -0.000000721 0.000002201 0.000000501 17 6 -0.000000382 0.000002542 0.000000718 18 6 -0.000001017 0.000000933 0.000000188 19 6 -0.000002738 -0.000004717 -0.000002064 20 6 -0.000001418 -0.000000496 -0.000000488 21 6 -0.000000970 -0.000000523 -0.000000325 22 6 -0.000001390 -0.000001894 -0.000000893 23 6 -0.000002341 -0.000003282 -0.000001491 24 6 -0.000002729 -0.000003323 -0.000001605 25 6 -0.000002269 -0.000001940 -0.000001083 26 6 0.000000261 0.000000916 0.000000377 27 6 -0.000000585 -0.000000226 -0.000000171 28 6 -0.000000563 0.000000044 -0.000000164 29 6 0.000000404 0.000001282 0.000000519 30 6 0.000001363 0.000002363 0.000001061 31 6 0.000001355 0.000002134 0.000000906 32 1 0.000004653 -0.000004613 -0.000000526 33 1 0.000004903 0.000000759 0.000001233 34 1 -0.000000886 -0.000000827 -0.000000453 35 1 0.000000028 0.000003450 0.000001113 36 1 -0.000000215 0.000003017 0.000000915 37 1 -0.000000303 0.000000573 0.000000115 38 1 -0.000001085 -0.000001871 -0.000000841 39 1 -0.000003397 -0.000004411 -0.000002098 40 1 -0.000002625 -0.000001935 -0.000001156 41 1 -0.000001301 -0.000001271 -0.000000659 42 1 0.000000424 0.000001405 0.000000551 43 1 0.000002105 0.000003422 0.000001519 44 1 0.000002891 0.000001650 0.000001114 45 1 0.000002111 -0.000000013 0.000000402 46 1 -0.000003380 0.000001406 -0.000000242 47 1 -0.000003340 0.000003694 0.000000497 48 1 -0.000002701 0.000002751 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000024 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.86D-11 DEPred=-4.93D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.37205921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76070 0.23930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 0.00000 2.49029 R13 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-0.00000 -3.14123 D97 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.003917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901567 8.100685 6.703114 2 9 0 -1.707138 11.025983 3.033199 3 9 0 2.316904 9.183276 -0.078968 4 8 0 1.179267 8.317536 4.484315 5 7 0 1.080576 11.284217 4.983509 6 7 0 2.361968 11.070292 5.345121 7 7 0 2.167759 13.017911 4.215784 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572288 4.011936 12.032590 10 6 0 2.969813 12.137005 4.863582 11 6 0 0.986149 12.441974 4.309057 12 6 0 0.046443 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316076 4.393503 15 6 0 -1.256767 7.085937 3.485357 16 6 0 -1.425138 7.892692 5.822011 17 6 0 -2.169914 7.374454 8.070356 18 6 0 -0.876122 7.028284 7.795047 19 6 0 2.818158 4.523542 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204458 6.282044 10.080698 22 6 0 0.690295 5.670406 10.936740 23 6 0 1.888761 5.153194 10.434665 24 6 0 2.176270 5.255930 9.071135 25 6 0 1.271769 5.867280 8.223117 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219467 9.178806 1.991250 28 6 0 1.313090 9.636221 0.689991 29 6 0 0.414740 10.538068 0.151304 30 6 0 -0.614915 11.000270 0.959066 31 6 0 -0.705585 10.541010 2.257562 32 1 0 4.028930 12.287435 4.991139 33 1 0 0.050763 12.814645 3.926055 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969946 4.122705 36 1 0 -2.727086 7.230726 8.979675 37 1 0 -1.118485 6.693104 10.485074 38 1 0 0.472184 5.595929 11.992046 39 1 0 3.102212 4.855705 8.684537 40 1 0 1.487708 5.941808 7.167874 41 1 0 1.940025 8.476309 2.378067 42 1 0 0.523892 10.870667 -0.869991 43 1 0 -1.342560 11.711138 0.596734 44 1 0 -0.908168 10.830489 5.204903 45 1 0 0.196292 9.918729 6.241035 46 1 0 -0.403636 6.452334 3.719978 47 1 0 -2.170087 6.510804 3.625974 48 1 0 -1.192588 7.383746 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842758 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650085 4.215774 4.781975 0.000000 5 N 5.380462 3.412000 5.618820 3.010004 0.000000 6 N 6.194151 4.680232 5.743136 3.117280 1.348515 7 N 7.487589 4.514544 5.759476 4.810691 2.185650 8 N 2.551247 5.224999 7.395851 2.800231 4.520606 9 N 9.329093 12.572121 13.229081 9.013390 10.429969 10 C 7.358590 5.143787 5.794792 4.235356 2.076258 11 C 6.300209 3.299491 5.625370 4.132674 1.343207 12 C 3.965945 2.906499 5.891333 2.415213 1.441611 13 C 3.993323 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753537 3.991396 5.465745 2.906719 5.033208 16 C 1.731890 4.204106 7.105634 2.958521 4.299317 17 C 1.712331 6.238651 9.477070 4.996609 5.948155 18 C 2.538659 6.272749 8.765816 4.104600 5.463184 19 C 8.172585 11.461545 12.321229 7.984615 9.424863 20 C 3.975885 7.546077 9.495911 4.779376 6.238429 21 C 4.689342 8.627297 10.862469 6.113708 7.256334 22 C 6.060636 9.843569 11.676127 6.991436 8.191956 23 C 6.749772 10.109492 11.267713 6.776659 8.243646 24 C 6.283676 9.210377 9.958324 5.604138 7.365424 25 C 4.971442 7.900718 9.000709 4.471124 6.314651 26 C 5.202103 2.364524 3.614915 2.348164 2.873061 27 C 6.351923 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737244 3.611890 2.346640 4.928514 4.934600 30 C 6.828649 2.344278 3.602020 4.779490 4.376237 31 C 5.526342 1.356437 4.054412 3.668097 3.342681 32 H 8.275960 6.190902 6.186503 4.912998 3.114369 33 H 6.216890 2.662089 5.861950 4.670028 2.126249 34 H 4.149045 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014410 36 H 2.443359 7.127752 10.550512 6.053843 6.848242 37 H 4.411789 8.640069 11.384280 6.627786 7.495425 38 H 6.754909 10.700274 12.727193 8.017053 9.046898 39 H 7.106426 9.650896 9.805285 5.772682 7.688328 40 H 4.913501 7.290502 7.981942 3.597320 5.786064 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263177 2.557091 4.498704 5.743642 5.029676 44 H 3.697310 2.322255 6.405755 3.345379 2.051825 45 H 3.621537 3.890921 6.706738 2.572183 2.056183 46 H 4.225615 4.805107 5.412151 2.562962 5.210230 47 H 3.539997 4.577395 6.403264 3.901180 5.932553 48 H 4.648207 3.725873 4.679932 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683938 0.000000 9 N 9.798342 12.007612 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852391 0.000000 11 C 2.201777 1.317803 5.759594 11.722058 2.082169 12 C 2.438614 3.586647 3.289181 9.914115 3.466210 13 C 3.203346 4.417492 2.956321 9.966145 4.225889 14 C 4.645506 5.818997 2.463979 10.009661 5.716439 15 C 5.694651 6.888339 3.133745 10.287101 6.728801 16 C 4.966562 6.461946 1.301183 8.865993 6.184527 17 C 6.451673 8.094550 2.300774 7.744593 7.705977 18 C 5.729327 7.612619 1.376286 6.844229 7.034467 19 C 8.872487 11.090188 6.465631 1.159209 9.981143 20 C 6.207569 8.282580 2.455603 5.378172 7.503031 21 C 7.206910 9.241025 3.728765 4.819448 8.460193 22 C 7.951066 10.066776 4.867131 3.501042 9.159495 23 C 7.819170 10.030259 5.070981 2.586522 8.998847 24 C 6.908290 9.155482 4.228859 3.502371 8.104468 25 C 6.045058 8.245789 2.849542 4.821491 7.312952 26 C 3.636325 4.166632 4.412748 11.318211 4.269681 27 C 4.016401 4.537238 5.171993 11.535199 4.479391 28 C 4.982664 4.959587 6.514443 12.860447 5.139797 29 C 5.572316 5.073726 7.181166 13.918530 5.593797 30 C 5.301341 4.735014 6.659631 13.747451 5.421041 31 C 4.384410 4.269166 5.337222 12.509204 4.779864 32 H 2.094159 2.144465 6.873707 10.875405 1.077325 33 H 3.224622 2.146377 6.090479 12.474163 3.139906 34 H 3.481426 5.398648 1.973874 8.148981 4.725539 35 H 5.067363 5.871769 3.315076 10.915544 6.010554 36 H 7.338305 8.952412 3.340273 7.704740 8.571374 37 H 7.595554 9.492449 4.074238 5.620215 8.829009 38 H 8.815983 10.882603 5.825165 3.481569 9.991938 39 H 7.093712 9.352249 4.862516 3.484591 8.224023 40 H 5.512541 7.697308 2.492322 5.633413 6.773984 41 H 3.963609 4.904611 4.925248 10.761261 4.543011 42 H 6.484289 5.760040 8.249715 14.926872 6.360818 43 H 6.056516 5.208408 7.413727 14.635991 6.081440 44 H 3.281914 3.901858 3.765093 10.638819 4.106363 45 H 2.611305 4.194431 2.693094 8.934745 3.809271 46 H 5.622740 7.068572 2.925827 9.532210 6.708463 47 H 6.654617 7.842654 3.442580 10.482863 7.720388 48 H 5.887548 6.796170 4.133663 11.228728 6.766915 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529292 1.560513 0.000000 15 C 5.864835 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056052 4.643757 4.773399 3.903998 4.683940 18 C 6.702852 4.263112 4.240455 3.656938 4.326852 19 C 10.731120 8.839306 8.886176 8.882826 9.191949 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524912 6.305166 6.508580 6.130836 6.726970 22 C 9.479865 7.377960 7.568579 7.321301 7.830574 23 C 9.563686 7.550755 7.589125 7.509245 7.869100 24 C 8.702472 6.692960 6.547911 6.559343 6.807025 25 C 7.656895 5.492797 5.293714 5.201152 5.506813 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555683 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574077 29 C 4.608501 5.105633 4.333819 5.071958 5.082032 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122285 6.637694 7.567136 33 H 1.077275 2.825299 3.694080 4.707778 5.892533 34 H 4.689457 2.631040 1.919767 2.487341 3.018394 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922114 5.584507 5.823328 4.937121 5.689494 37 H 8.696101 6.479505 6.811940 6.305567 7.012095 38 H 10.303437 8.248526 8.534344 8.253700 8.807562 39 H 9.009664 7.140826 6.878922 7.027151 7.141856 40 H 7.118747 4.990434 4.561754 4.567497 4.733087 41 H 4.512771 3.891165 2.721137 3.781800 3.657691 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664884 4.135218 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265297 6.738287 27 C 4.829364 7.190210 6.534546 10.544227 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907530 9.521502 30 C 5.827669 8.132343 7.910470 12.688688 9.048796 31 C 4.498515 6.779374 6.559883 11.431727 7.715895 32 H 7.053437 8.487910 7.718815 10.087098 8.021648 33 H 5.477093 7.190432 7.022121 11.446139 8.014727 34 H 2.480549 4.225116 3.214556 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720405 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030528 2.676093 4.581443 2.143879 41 H 4.850328 7.106887 6.274643 9.812467 6.928055 42 H 7.579574 9.970451 9.581588 13.930228 10.590081 43 H 6.472315 8.680228 8.600139 13.560185 9.809271 44 H 3.046101 4.663368 4.600721 9.539927 5.745618 45 H 2.628582 3.926663 3.452491 7.857406 4.313114 46 H 2.745295 4.784959 4.142602 8.473592 5.016051 47 H 2.699471 4.527519 4.395829 9.379250 5.559915 48 H 3.427649 5.714219 5.375813 10.151181 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015835 9.055599 9.005370 7.893685 6.682489 27 C 8.709648 9.623444 9.377887 8.150411 7.057273 28 C 10.086567 11.005064 10.741862 9.496083 8.423456 29 C 10.820814 11.836203 11.701159 10.515101 9.365091 30 C 10.277855 11.387054 11.412434 10.324428 9.092502 31 C 8.921400 10.049846 10.130361 9.091861 7.832083 32 H 8.938115 9.501669 9.225491 8.337912 7.698441 33 H 8.978845 10.029898 10.219495 9.387428 8.259629 34 H 5.154794 6.032435 5.850374 4.711602 3.528596 35 H 6.801296 8.063397 8.378332 7.512411 6.140478 36 H 2.911340 4.235941 5.266800 5.286879 4.292110 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291209 9.093174 8.715188 7.431273 6.435698 42 H 11.895527 12.902298 12.741570 11.536100 10.405663 43 H 10.987079 12.146549 12.256955 11.219062 9.957264 44 H 6.704994 7.876261 8.210049 7.452330 6.204448 45 H 5.303687 6.351530 6.569726 5.802713 4.636759 46 H 6.366116 7.340964 7.213174 6.059883 4.840200 47 H 6.751259 7.895274 8.042116 7.079217 5.778774 48 H 7.782363 8.869585 8.853206 7.735903 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153504 5.153250 5.736253 6.288614 6.283288 33 H 3.376237 4.281199 4.708287 4.423124 3.540919 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235178 8.258837 9.530388 9.937290 9.110483 37 H 8.322778 9.153675 10.512761 11.131996 10.466617 38 H 10.034783 10.649477 12.031938 12.830870 12.333504 39 H 8.112800 8.187431 9.485097 10.598483 10.547778 40 H 5.856720 6.111264 7.459366 8.456307 8.279997 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913841 5.448510 48 H 2.664249 3.040054 3.796814 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919820 4.151888 0.000000 34 H 4.416840 5.368464 5.232424 0.000000 35 H 2.801574 7.009691 4.402314 3.495440 0.000000 36 H 7.760880 9.333942 8.027183 5.261099 5.198824 37 H 9.092240 9.379538 9.047714 5.700495 6.826216 38 H 10.981856 10.316947 10.832713 7.061369 8.935767 39 H 9.387653 8.350485 9.762132 4.972636 8.039953 40 H 7.076324 7.173769 7.733699 2.705594 5.586092 41 H 3.358089 5.071129 4.978628 3.152771 4.414233 42 H 3.376666 6.974623 5.196630 6.903841 5.945103 43 H 2.129151 6.963894 3.774049 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390064 3.254260 46 H 4.352828 7.437197 6.381846 2.560854 3.053911 47 H 4.501097 8.582596 6.690339 3.847684 2.510264 48 H 3.199827 7.603747 5.766101 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267787 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301472 4.942899 4.290058 0.000000 40 H 4.765336 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846348 10.142965 7.364172 5.437880 42 H 10.992450 12.210116 13.901710 11.580868 9.477862 43 H 9.605452 11.090994 13.059181 11.496326 9.191054 44 H 5.524098 6.711363 8.681665 7.993062 5.787286 45 H 4.824070 5.490461 7.199781 6.328451 4.282837 46 H 5.802477 6.807019 8.362273 6.283872 3.965578 47 H 5.430530 6.941640 8.820984 7.491699 5.123308 48 H 6.718703 8.074662 9.859147 7.989133 5.622519 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374900 6.438151 6.187993 4.650570 4.327995 47 H 4.723717 6.817597 6.074913 4.769186 4.904310 48 H 3.318257 5.105216 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190727860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792300791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3095. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3057 760. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 0.000000111 0.000003761 0.000001199 2 9 0.000002207 0.000003271 0.000001511 3 9 -0.000001371 -0.000001129 -0.000000665 4 8 -0.000000707 -0.000000843 -0.000000399 5 7 0.000003512 -0.000000862 0.000000420 6 7 0.000002999 -0.000002497 -0.000000255 7 7 0.000005352 -0.000001794 0.000000322 8 7 -0.000001007 0.000000792 -0.000000102 9 7 -0.000003137 -0.000005852 -0.000002521 10 6 0.000004504 -0.000003430 -0.000000034 11 6 0.000004354 -0.000000751 0.000000904 12 6 0.000002210 0.000000469 0.000000561 13 6 0.000000335 0.000000787 0.000000279 14 6 -0.000000690 0.000002295 0.000000658 15 6 -0.000002659 0.000002553 0.000000275 16 6 -0.000000862 0.000002263 0.000000439 17 6 -0.000000397 0.000002544 0.000000657 18 6 -0.000001150 0.000000906 0.000000404 19 6 -0.000002644 -0.000004792 -0.000001996 20 6 -0.000001403 -0.000000485 -0.000000536 21 6 -0.000000958 -0.000000570 -0.000000278 22 6 -0.000001398 -0.000001912 -0.000000902 23 6 -0.000002434 -0.000003224 -0.000001521 24 6 -0.000002699 -0.000003306 -0.000001600 25 6 -0.000002243 -0.000001929 -0.000001082 26 6 0.000000182 0.000000949 0.000000416 27 6 -0.000000587 -0.000000236 -0.000000170 28 6 -0.000000635 0.000000108 -0.000000192 29 6 0.000000395 0.000001282 0.000000544 30 6 0.000001405 0.000002339 0.000001068 31 6 0.000001438 0.000002095 0.000000845 32 1 0.000004677 -0.000004588 -0.000000549 33 1 0.000004903 0.000000786 0.000001237 34 1 -0.000000875 -0.000000819 -0.000000460 35 1 0.000000038 0.000003439 0.000001119 36 1 -0.000000203 0.000003017 0.000000901 37 1 -0.000000327 0.000000553 0.000000109 38 1 -0.000001090 -0.000001891 -0.000000862 39 1 -0.000003378 -0.000004389 -0.000002096 40 1 -0.000002610 -0.000001914 -0.000001176 41 1 -0.000001289 -0.000001294 -0.000000660 42 1 0.000000422 0.000001400 0.000000573 43 1 0.000002113 0.000003424 0.000001525 44 1 0.000002912 0.000001638 0.000001120 45 1 0.000002106 -0.000000006 0.000000379 46 1 -0.000003379 0.000001403 -0.000000243 47 1 -0.000003339 0.000003688 0.000000494 48 1 -0.000002706 0.000002751 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000002042 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 0.000000046 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= -6.37D-12 DEPred=-4.00D-12 R= 1.59D+00 Trust test= 1.59D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.89455635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 -0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22898 0.00000 0.00000 -0.00002 -0.00002 1.22896 D6 -0.86698 -0.00000 0.00000 -0.00002 -0.00002 -0.86700 D7 -2.94915 0.00000 0.00000 -0.00002 -0.00002 -2.94916 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000043 0.000004 NO Predicted change in Energy=-1.655107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901585 8.100640 6.703096 2 9 0 -1.707122 11.026002 3.033222 3 9 0 2.316877 9.183273 -0.078988 4 8 0 1.179260 8.317509 4.484296 5 7 0 1.080602 11.284193 4.983506 6 7 0 2.362001 11.070248 5.345082 7 7 0 2.167783 13.017893 4.215790 8 7 0 -0.478478 7.325604 6.511442 9 7 0 3.572300 4.012001 12.032621 10 6 0 2.969845 12.136963 4.863549 11 6 0 0.986169 12.441967 4.309084 12 6 0 0.046465 10.312749 5.238653 13 6 0 0.063908 9.133620 4.236205 14 6 0 -1.255971 8.316078 4.393501 15 6 0 -1.256794 7.085946 3.485346 16 6 0 -1.425143 7.892685 5.822006 17 6 0 -2.169932 7.374415 8.070340 18 6 0 -0.876130 7.028271 7.795042 19 6 0 2.818167 4.523593 11.316156 20 6 0 0.069861 6.386681 8.713200 21 6 0 -0.204490 6.282001 10.080690 22 6 0 0.690266 5.670379 10.936739 23 6 0 1.888766 5.153228 10.434681 24 6 0 2.176303 5.256008 9.071160 25 6 0 1.271797 5.867342 8.223136 26 6 0 0.189268 9.631600 2.808899 27 6 0 1.219454 9.178799 1.991238 28 6 0 1.313074 9.636223 0.689982 29 6 0 0.414730 10.538086 0.151308 30 6 0 -0.614913 11.000293 0.959082 31 6 0 -0.705580 10.541023 2.257574 32 1 0 4.028967 12.287379 4.991080 33 1 0 0.050776 12.814655 3.926114 34 1 0 1.005180 7.864169 5.326161 35 1 0 -2.084651 8.969960 4.122713 36 1 0 -2.727110 7.230674 8.979653 37 1 0 -1.118545 6.693012 10.485055 38 1 0 0.472132 5.595867 11.992038 39 1 0 3.102270 4.855830 8.684575 40 1 0 1.487760 5.941903 7.167899 41 1 0 1.940006 8.476290 2.378043 42 1 0 0.523879 10.870692 -0.869985 43 1 0 -1.342552 11.711173 0.596761 44 1 0 -0.908142 10.830478 5.204920 45 1 0 0.196322 9.918704 6.241035 46 1 0 -0.403668 6.452331 3.719954 47 1 0 -2.170120 6.510821 3.625965 48 1 0 -1.192620 7.383764 2.440334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842773 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650096 4.215773 4.781975 0.000000 5 N 5.380503 3.411990 5.618816 3.010010 0.000000 6 N 6.194199 4.680215 5.743104 3.117274 1.348515 7 N 7.487627 4.514531 5.759484 4.810705 2.185650 8 N 2.551246 5.224990 7.395857 2.800230 4.520591 9 N 9.329094 12.572099 13.229105 9.013393 10.429926 10 C 7.358636 5.143768 5.794766 4.235358 2.076257 11 C 6.300242 3.299484 5.625393 4.132692 1.343207 12 C 3.965982 2.906496 5.891332 2.415214 1.441611 13 C 3.993337 2.857416 4.868185 1.404135 2.493410 14 C 2.844061 3.065548 5.789683 2.436924 3.823270 15 C 3.753512 3.991397 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105636 2.958523 4.299322 17 C 1.712331 6.238656 9.477076 4.996621 5.948183 18 C 2.538659 6.272744 8.765824 4.104607 5.463186 19 C 8.172586 11.461525 12.321251 7.984618 9.424824 20 C 3.975886 7.546066 9.495924 4.779381 6.238416 21 C 4.689340 8.627297 10.862492 6.113729 7.256354 22 C 6.060635 9.843563 11.676152 6.991454 8.191963 23 C 6.749772 10.109474 11.267732 6.776662 8.243614 24 C 6.283678 9.210348 9.958332 5.604124 7.365358 25 C 4.971445 7.900692 9.000713 4.471107 6.314589 26 C 5.202113 2.364523 3.614915 2.348164 2.873057 27 C 6.351928 3.614240 2.343116 2.637949 3.661371 28 C 7.501926 4.067412 1.343168 4.019171 4.604802 29 C 7.737248 3.611890 2.346640 4.928514 4.934592 30 C 6.828656 2.344278 3.602019 4.779490 4.376227 31 C 5.526352 1.356437 4.054412 3.668096 3.342672 32 H 8.276010 6.190880 6.186462 4.912996 3.114369 33 H 6.216913 2.662094 5.861996 4.670050 2.126249 34 H 4.149058 4.755138 5.716311 0.971883 3.437974 35 H 2.842793 2.357292 6.088780 3.348066 4.014408 36 H 2.443358 7.127758 10.550518 6.053856 6.848276 37 H 4.411787 8.640082 11.384310 6.627820 7.495480 38 H 6.754907 10.700275 12.727224 8.017079 9.046922 39 H 7.106429 9.650858 9.805286 5.772654 7.688232 40 H 4.913506 7.290466 7.981935 3.597277 5.785968 41 H 6.502937 4.497981 2.584348 2.245050 3.925728 42 H 8.761195 4.498501 2.586097 5.967963 5.894428 43 H 7.263185 2.557091 4.498704 5.743642 5.029664 44 H 3.697345 2.322255 6.405756 3.345379 2.051824 45 H 3.621585 3.890921 6.706735 2.572183 2.056184 46 H 4.225594 4.805107 5.412150 2.562961 5.210232 47 H 3.539957 4.577397 6.403266 3.901179 5.932553 48 H 4.648183 3.725873 4.679935 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842631 6.683926 0.000000 9 N 9.798309 12.007564 7.607377 0.000000 10 C 1.318799 1.356072 6.144564 10.852353 0.000000 11 C 2.201777 1.317804 5.759579 11.722006 2.082170 12 C 2.438614 3.586648 3.289162 9.914078 3.466210 13 C 3.203336 4.417497 2.956316 9.966137 4.225884 14 C 4.645501 5.818998 2.463982 10.009667 5.716436 15 C 5.694643 6.888343 3.133763 10.287138 6.728796 16 C 4.966570 6.461951 1.301183 8.865996 6.184534 17 C 6.451715 8.094576 2.300774 7.744593 7.706016 18 C 5.729343 7.612622 1.376286 6.844231 7.034480 19 C 8.872458 11.090146 6.465633 1.159209 9.981110 20 C 6.207569 8.282568 2.455604 5.378173 7.503030 21 C 7.206953 9.241048 3.728768 4.819448 8.460234 22 C 7.951095 10.066785 4.867134 3.501042 9.159521 23 C 7.819149 10.030224 5.070983 2.586523 8.998822 24 C 6.908222 9.155411 4.228859 3.502372 8.104397 25 C 6.044995 8.245725 2.849542 4.821492 7.312889 26 C 3.636303 4.166634 4.412746 11.318209 4.269665 27 C 4.016374 4.537246 5.171996 11.535210 4.479372 28 C 4.982633 4.959591 6.514446 12.860460 5.139771 29 C 5.572284 5.073722 7.181167 13.918535 5.593767 30 C 5.301312 4.735004 6.659629 13.747445 5.421012 31 C 4.384385 4.269158 5.337217 12.509194 4.779841 32 H 2.094159 2.144465 6.873702 10.875373 1.077325 33 H 3.224622 2.146377 6.090461 12.474106 3.139906 34 H 3.481416 5.398651 1.973876 8.148982 4.725535 35 H 5.067357 5.871765 3.315075 10.915544 6.010547 36 H 7.338357 8.952445 3.340273 7.704740 8.571423 37 H 7.595637 9.492510 4.074243 5.620214 8.829092 38 H 8.816035 10.882634 5.825168 3.481568 9.991990 39 H 7.093603 9.352143 4.862515 3.484593 8.223910 40 H 5.512430 7.697208 2.492320 5.633413 6.773875 41 H 3.963586 4.904626 4.925254 10.761280 4.542999 42 H 6.484255 5.760035 8.249716 14.926880 6.360786 43 H 6.056488 5.208392 7.413723 14.635981 6.081410 44 H 3.281915 3.901855 3.765070 10.638773 4.106363 45 H 2.611312 4.194431 2.693073 8.934699 3.809275 46 H 5.622732 7.068579 2.925851 9.532260 6.708460 47 H 6.654611 7.842657 3.442601 10.482908 7.720384 48 H 5.887534 6.796173 4.133679 11.228768 6.766904 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435264 1.547756 0.000000 14 C 4.696518 2.529292 1.560513 0.000000 15 C 5.864844 3.896771 2.549708 1.529042 0.000000 16 C 5.366501 2.891823 2.504388 1.499503 2.477731 17 C 7.056069 4.643778 4.773409 3.903997 4.683930 18 C 6.702848 4.263109 4.240458 3.656940 4.326860 19 C 10.731073 8.839270 8.886169 8.882832 9.191983 20 C 7.543364 5.242807 5.252541 4.913268 5.438699 21 C 8.524922 6.305175 6.508592 6.130841 6.726979 22 C 9.479862 7.377958 7.568587 7.321306 7.830590 23 C 9.563647 7.550724 7.589119 7.509251 7.869130 24 C 8.702403 6.692903 6.547891 6.559347 6.807067 25 C 7.656833 5.492742 5.293692 5.201156 5.506853 26 C 3.283865 2.527461 1.516873 2.516005 3.004834 27 C 4.009377 3.634205 2.525313 3.555683 3.569901 28 C 4.590965 4.769946 3.793247 4.696683 4.574078 29 C 4.608515 5.105631 4.333819 5.071958 5.082033 30 C 3.983015 4.384617 3.832076 4.405814 4.702779 31 C 3.268684 3.082939 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122277 6.637689 7.567127 33 H 1.077275 2.825299 3.694097 4.707785 5.892548 34 H 4.689461 2.631033 1.919766 2.487345 3.018404 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922136 5.584531 5.823340 4.937119 5.689481 37 H 8.696144 6.479542 6.811966 6.305573 7.012092 38 H 10.303451 8.248537 8.534359 8.253705 8.807573 39 H 9.009567 7.140749 6.878890 7.027155 7.141908 40 H 7.118656 4.990352 4.561715 4.567500 4.733140 41 H 4.512796 3.891165 2.721138 3.781800 3.657692 42 H 5.431885 6.152616 5.413148 6.115407 6.038543 43 H 4.442786 5.043027 4.676267 5.094056 5.453806 44 H 2.643451 1.086488 2.182342 2.664882 4.135216 45 H 3.274623 1.087427 2.157135 2.844459 4.210687 46 H 6.176930 4.172756 2.770280 2.157229 1.088271 47 H 6.753318 4.687074 3.498906 2.164192 1.088442 48 H 5.815907 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222948 1.367306 0.000000 19 C 7.716356 6.598760 5.685023 0.000000 20 C 3.586375 2.530921 1.466135 4.218965 0.000000 21 C 4.713882 3.016262 2.496439 3.708751 1.398663 22 C 5.964402 4.393258 3.764004 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427314 2.791652 24 C 5.520823 4.937514 3.753231 2.447126 2.417365 25 C 4.140160 3.760334 2.478833 3.709946 1.398044 26 C 3.835227 6.192210 5.724860 10.265295 6.738288 27 C 4.829365 7.190216 6.534553 10.544237 7.369006 28 C 6.072514 8.468576 7.878826 11.887804 8.745120 29 C 6.522277 8.910687 8.509511 12.907535 9.521506 30 C 5.827670 8.132347 7.910470 12.688683 9.048794 31 C 4.498516 6.779379 6.559883 11.431718 7.715891 32 H 7.053446 8.487957 7.718834 10.087071 8.021654 33 H 5.477092 7.190436 7.022108 11.446087 8.014700 34 H 2.480554 4.225129 3.214565 7.094111 3.811801 35 H 2.117326 4.258731 4.326277 9.775143 5.691030 36 H 3.479096 1.076086 2.206897 6.598305 2.933661 37 H 4.824649 2.720399 2.721641 4.571084 2.155370 38 H 6.851592 5.052074 4.635123 2.666546 3.396762 39 H 6.157456 5.875089 4.619355 2.667642 3.397032 40 H 3.755261 4.030534 2.676095 4.581443 2.143879 41 H 4.850331 7.106895 6.274652 9.812484 6.928067 42 H 7.579575 9.970455 9.581592 13.930235 10.590085 43 H 6.472315 8.680231 8.600138 13.560174 9.809266 44 H 3.046099 4.663381 4.600710 9.539884 5.745594 45 H 2.628590 3.926693 3.452490 7.857363 4.313093 46 H 2.745296 4.784953 4.142616 8.473638 5.016078 47 H 2.699469 4.527500 4.395836 9.379292 5.559936 48 H 3.427649 5.714209 5.375820 10.151217 6.475869 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782196 2.404484 1.382392 0.000000 26 C 8.015848 9.055609 9.005369 7.893671 6.682475 27 C 8.709667 9.623463 9.377896 8.150408 7.057268 28 C 10.086586 11.005082 10.741873 9.496084 8.423454 29 C 10.820828 11.836216 11.701164 10.515096 9.365084 30 C 10.277863 11.387059 11.412430 10.324414 9.092488 31 C 8.921408 10.049849 10.130353 9.091842 7.832065 32 H 8.938169 9.501709 9.225474 8.337842 7.698380 33 H 8.978839 10.029880 10.219448 9.387360 8.259567 34 H 5.154814 6.032452 5.850376 4.711587 3.528578 35 H 6.801295 8.063395 8.378330 7.512410 6.140476 36 H 2.911335 4.235937 5.266801 5.286883 4.292115 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291233 9.093199 8.715204 7.431277 6.435699 42 H 11.895541 12.902312 12.741577 11.536097 10.405658 43 H 10.987084 12.146551 12.256946 11.219044 9.957248 44 H 6.704992 7.876248 8.210010 7.452271 6.204392 45 H 5.303698 6.351526 6.569688 5.802644 4.636691 46 H 6.366133 7.340990 7.213216 6.059938 4.840252 47 H 6.751262 7.895288 8.042153 7.079273 5.778827 48 H 7.782373 8.869603 8.853238 7.735945 6.466350 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389879 2.373256 2.711267 2.385678 1.380301 32 H 5.153481 5.153221 5.736213 6.288571 6.283250 33 H 3.376269 4.281239 4.708330 4.423165 3.540951 34 H 3.182159 3.591083 4.972839 5.854704 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036205 36 H 7.235186 8.258844 9.530393 9.937294 9.110487 37 H 8.322802 9.153704 10.512788 11.132018 10.466636 38 H 10.034799 10.649502 12.031963 12.830888 12.333516 39 H 8.112776 8.187419 9.485089 10.598469 10.547755 40 H 5.856692 6.111244 7.459352 8.456290 8.279974 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444130 4.433399 5.669314 6.125039 5.452244 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040056 3.796816 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739142 0.000000 33 H 2.919846 4.151888 0.000000 34 H 4.416840 5.368459 5.232431 0.000000 35 H 2.801575 7.009683 4.402316 3.495442 0.000000 36 H 7.760886 9.334000 8.027189 5.261113 5.198821 37 H 9.092258 9.379636 9.047736 5.700526 6.826217 38 H 10.981865 10.317016 10.832709 7.061392 8.935766 39 H 9.387625 8.350366 9.762043 4.972609 8.039951 40 H 7.076295 7.173657 7.733617 2.705549 5.586091 41 H 3.358089 5.071107 4.978667 3.152775 4.414233 42 H 3.376666 6.974577 5.196670 6.903843 5.945103 43 H 2.129151 6.963855 3.774073 6.532879 4.527395 44 H 2.968444 5.152022 2.547906 3.531925 2.452932 45 H 4.131424 4.675701 3.710334 2.390054 3.254265 46 H 4.352828 7.437191 6.381864 2.560868 3.053911 47 H 4.501100 8.582589 6.690351 3.847694 2.510264 48 H 3.199828 7.603731 5.766122 3.659114 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267773 0.000000 38 H 4.688518 2.450506 0.000000 39 H 6.301478 4.942899 4.290057 0.000000 40 H 4.765345 4.284917 4.942019 2.467084 0.000000 41 H 8.180146 8.846381 10.142997 7.364166 5.437864 42 H 10.992453 12.210138 13.901729 11.580858 9.477848 43 H 9.605455 11.091009 13.059188 11.496300 9.191029 44 H 5.524115 6.711387 8.681664 7.992987 5.787211 45 H 4.824105 5.490507 7.199793 6.328359 4.282737 46 H 5.802468 6.807023 8.362292 6.283939 3.965648 47 H 5.430507 6.941622 8.820987 7.491771 5.123383 48 H 6.718690 8.074661 9.859159 7.989186 5.622569 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181934 6.118734 1.767684 0.000000 46 H 3.374899 6.438151 6.187993 4.650569 4.327999 47 H 4.723718 6.817599 6.074916 4.769185 4.904314 48 H 3.318259 5.105218 4.706136 4.427607 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191437821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793010799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000015 -0.000018 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3094 1577. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000135 0.000004097 0.000001334 2 9 0.000002269 0.000003226 0.000001451 3 9 -0.000001542 -0.000001048 -0.000000574 4 8 -0.000000513 -0.000000831 -0.000000366 5 7 0.000002828 -0.000000805 0.000000753 6 7 0.000003479 -0.000002809 -0.000000353 7 7 0.000004978 -0.000002369 0.000000744 8 7 -0.000001023 0.000000743 0.000000092 9 7 -0.000003073 -0.000005921 -0.000002529 10 6 0.000004378 -0.000002675 -0.000000203 11 6 0.000005018 -0.000000645 0.000000140 12 6 0.000002316 0.000000616 0.000000678 13 6 0.000000138 0.000000511 0.000000353 14 6 -0.000000590 0.000002464 0.000000516 15 6 -0.000002733 0.000002540 0.000000211 16 6 -0.000000754 0.000001963 0.000000792 17 6 -0.000000483 0.000002449 0.000000751 18 6 -0.000000781 0.000001066 -0.000000164 19 6 -0.000002833 -0.000004649 -0.000002037 20 6 -0.000001469 -0.000000529 -0.000000324 21 6 -0.000001038 -0.000000423 -0.000000417 22 6 -0.000001690 -0.000001757 -0.000000868 23 6 -0.000002025 -0.000003439 -0.000001502 24 6 -0.000002805 -0.000003252 -0.000001832 25 6 -0.000002215 -0.000002010 -0.000001128 26 6 0.000000568 0.000000816 0.000000188 27 6 -0.000000633 -0.000000276 -0.000000035 28 6 -0.000000199 -0.000000223 -0.000000235 29 6 0.000000431 0.000001322 0.000000435 30 6 0.000001119 0.000002515 0.000001198 31 6 0.000001093 0.000002245 0.000000962 32 1 0.000004606 -0.000004699 -0.000000481 33 1 0.000004960 0.000000836 0.000001281 34 1 -0.000000974 -0.000000806 -0.000000480 35 1 0.000000021 0.000003433 0.000001069 36 1 -0.000000245 0.000002945 0.000000940 37 1 -0.000000222 0.000000544 0.000000111 38 1 -0.000001099 -0.000001881 -0.000000713 39 1 -0.000003360 -0.000004432 -0.000002097 40 1 -0.000002625 -0.000001953 -0.000001096 41 1 -0.000001387 -0.000001180 -0.000000657 42 1 0.000000467 0.000001427 0.000000430 43 1 0.000002099 0.000003427 0.000001512 44 1 0.000002837 0.000001652 0.000001138 45 1 0.000002113 -0.000000112 0.000000463 46 1 -0.000003332 0.000001417 -0.000000230 47 1 -0.000003283 0.000003761 0.000000518 48 1 -0.000002657 0.000002709 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000084 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= 8.64D-12 DEPred=-1.66D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.17997639D-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: 0.31824 0.68176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.926406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100672 6.703109 2 9 0 -1.707132 11.025989 3.033207 3 9 0 2.316894 9.183273 -0.078975 4 8 0 1.179265 8.317528 4.484309 5 7 0 1.080585 11.284209 4.983508 6 7 0 2.361979 11.070278 5.345109 7 7 0 2.167767 13.017905 4.215785 8 7 0 -0.478478 7.325601 6.511441 9 7 0 3.572292 4.011957 12.032600 10 6 0 2.969824 12.136992 4.863572 11 6 0 0.986156 12.441972 4.309064 12 6 0 0.046451 10.312761 5.238651 13 6 0 0.063907 9.133628 4.236209 14 6 0 -1.255967 8.316077 4.393502 15 6 0 -1.256776 7.085940 3.485354 16 6 0 -1.425140 7.892690 5.822010 17 6 0 -2.169920 7.374442 8.070351 18 6 0 -0.876125 7.028280 7.795046 19 6 0 2.818161 4.523558 11.316140 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204469 6.282028 10.080695 22 6 0 0.690284 5.670395 10.936739 23 6 0 1.888763 5.153205 10.434670 24 6 0 2.176282 5.255957 9.071143 25 6 0 1.271779 5.867302 8.223123 26 6 0 0.189269 9.631602 2.808900 27 6 0 1.219462 9.178803 1.991246 28 6 0 1.313084 9.636221 0.689988 29 6 0 0.414736 10.538073 0.151305 30 6 0 -0.614915 11.000277 0.959071 31 6 0 -0.705584 10.541014 2.257566 32 1 0 4.028943 12.287417 4.991121 33 1 0 0.050768 12.814648 3.926072 34 1 0 1.005181 7.864183 5.326171 35 1 0 -2.084650 8.969951 4.122707 36 1 0 -2.727094 7.230710 8.979668 37 1 0 -1.118506 6.693071 10.485067 38 1 0 0.472165 5.595905 11.992043 39 1 0 3.102233 4.855749 8.684550 40 1 0 1.487727 5.941842 7.167883 41 1 0 1.940018 8.476302 2.378059 42 1 0 0.523887 10.870674 -0.869990 43 1 0 -1.342558 11.711149 0.596743 44 1 0 -0.908159 10.830486 5.204908 45 1 0 0.196302 9.918721 6.241035 46 1 0 -0.403646 6.452333 3.719971 47 1 0 -2.170097 6.510810 3.625972 48 1 0 -1.192598 7.383752 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380475 3.411996 5.618819 3.010006 0.000000 6 N 6.194167 4.680227 5.743127 3.117278 1.348515 7 N 7.487601 4.514540 5.759479 4.810695 2.185650 8 N 2.551246 5.224996 7.395853 2.800231 4.520601 9 N 9.329094 12.572114 13.229089 9.013391 10.429955 10 C 7.358605 5.143781 5.794786 4.235357 2.076258 11 C 6.300219 3.299488 5.625377 4.132679 1.343207 12 C 3.965957 2.906498 5.891333 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823270 15 C 3.753529 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238653 9.477072 4.996613 5.948165 18 C 2.538659 6.272748 8.765818 4.104603 5.463185 19 C 8.172585 11.461539 12.321236 7.984616 9.424850 20 C 3.975886 7.546073 9.495915 4.779378 6.238425 21 C 4.689342 8.627298 10.862477 6.113716 7.256343 22 C 6.060636 9.843567 11.676135 6.991442 8.191960 23 C 6.749772 10.109486 11.267719 6.776660 8.243636 24 C 6.283677 9.210367 9.958326 5.604133 7.365402 25 C 4.971443 7.900709 9.000709 4.471118 6.314630 26 C 5.202106 2.364523 3.614915 2.348164 2.873060 27 C 6.351924 3.614240 2.343116 2.637949 3.661373 28 C 7.501924 4.067412 1.343168 4.019171 4.604806 29 C 7.737245 3.611890 2.346640 4.928514 4.934598 30 C 6.828651 2.344278 3.602020 4.779490 4.376234 31 C 5.526345 1.356437 4.054412 3.668096 3.342678 32 H 8.275976 6.190895 6.186493 4.912997 3.114369 33 H 6.216898 2.662090 5.861963 4.670034 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014410 36 H 2.443359 7.127754 10.550514 6.053847 6.848254 37 H 4.411788 8.640075 11.384291 6.627798 7.495446 38 H 6.754908 10.700275 12.727204 8.017062 9.046908 39 H 7.106427 9.650883 9.805284 5.772672 7.688295 40 H 4.913503 7.290489 7.981939 3.597304 5.786030 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894434 43 H 7.263180 2.557091 4.498704 5.743642 5.029672 44 H 3.697321 2.322255 6.405756 3.345379 2.051825 45 H 3.621552 3.890921 6.706737 2.572182 2.056183 46 H 4.225608 4.805107 5.412150 2.562961 5.210230 47 H 3.539984 4.577396 6.403264 3.901179 5.932553 48 H 4.648199 3.725873 4.679932 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683934 0.000000 9 N 9.798331 12.007597 7.607376 0.000000 10 C 1.318799 1.356072 6.144570 10.852379 0.000000 11 C 2.201777 1.317803 5.759589 11.722041 2.082169 12 C 2.438614 3.586647 3.289175 9.914103 3.466210 13 C 3.203343 4.417494 2.956320 9.966142 4.225888 14 C 4.645505 5.818997 2.463980 10.009662 5.716438 15 C 5.694649 6.888340 3.133750 10.287112 6.728800 16 C 4.966565 6.461948 1.301183 8.865994 6.184529 17 C 6.451687 8.094559 2.300774 7.744593 7.705990 18 C 5.729333 7.612620 1.376286 6.844230 7.034472 19 C 8.872478 11.090175 6.465632 1.159209 9.981133 20 C 6.207569 8.282577 2.455603 5.378172 7.503032 21 C 7.206926 9.241035 3.728766 4.819448 8.460208 22 C 7.951077 10.066781 4.867132 3.501042 9.159505 23 C 7.819164 10.030248 5.070982 2.586522 8.998839 24 C 6.908267 9.155458 4.228859 3.502372 8.104444 25 C 6.045036 8.245767 2.849542 4.821491 7.312930 26 C 3.636319 4.166633 4.412747 11.318210 4.269677 27 C 4.016393 4.537241 5.171994 11.535202 4.479386 28 C 4.982655 4.959588 6.514444 12.860451 5.139790 29 C 5.572306 5.073725 7.181166 13.918532 5.593789 30 C 5.301332 4.735011 6.659630 13.747449 5.421033 31 C 4.384402 4.269163 5.337220 12.509201 4.779857 32 H 2.094159 2.144465 6.873706 10.875395 1.077325 33 H 3.224622 2.146377 6.090474 12.474145 3.139906 34 H 3.481423 5.398649 1.973875 8.148981 4.725538 35 H 5.067362 5.871767 3.315076 10.915544 6.010552 36 H 7.338322 8.952423 3.340273 7.704740 8.571390 37 H 7.595584 9.492472 4.074240 5.620215 8.829039 38 H 8.816002 10.882616 5.825166 3.481569 9.991957 39 H 7.093675 9.352212 4.862515 3.484592 8.223983 40 H 5.512502 7.697272 2.492321 5.633413 6.773946 41 H 3.963603 4.904616 4.925250 10.761267 4.543008 42 H 6.484279 5.760039 8.249715 14.926874 6.360809 43 H 6.056508 5.208403 7.413726 14.635988 6.081431 44 H 3.281914 3.901857 3.765086 10.638804 4.106363 45 H 2.611307 4.194431 2.693087 8.934730 3.809272 46 H 5.622737 7.068574 2.925834 9.532225 6.708462 47 H 6.654615 7.842655 3.442586 10.482876 7.720387 48 H 5.887544 6.796171 4.133668 11.228740 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056058 4.643764 4.773402 3.903998 4.683937 18 C 6.702851 4.263111 4.240456 3.656938 4.326854 19 C 10.731105 8.839294 8.886173 8.882827 9.191959 20 C 7.543378 5.242819 5.252542 4.913266 5.438686 21 C 8.524918 6.305170 6.508585 6.130837 6.726972 22 C 9.479866 7.377960 7.568582 7.321303 7.830578 23 C 9.563674 7.550745 7.589123 7.509247 7.869109 24 C 8.702448 6.692940 6.547904 6.559344 6.807038 25 C 7.656874 5.492778 5.293706 5.201153 5.506825 26 C 3.283855 2.527462 1.516873 2.516005 3.004834 27 C 4.009361 3.634206 2.525313 3.555683 3.569900 28 C 4.590951 4.769948 3.793247 4.696682 4.574077 29 C 4.608505 5.105633 4.333819 5.071958 5.082032 30 C 3.983010 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567134 33 H 1.077275 2.825299 3.694085 4.707780 5.892537 34 H 4.689458 2.631038 1.919766 2.487342 3.018396 35 H 4.638912 2.755007 2.157771 1.089769 2.154320 36 H 7.922122 5.584515 5.823332 4.937120 5.689489 37 H 8.696119 6.479520 6.811949 6.305570 7.012093 38 H 10.303445 8.248532 8.534349 8.253702 8.807565 39 H 9.009630 7.140799 6.878910 7.027152 7.141873 40 H 7.118715 4.990406 4.561740 4.567497 4.733104 41 H 4.512778 3.891165 2.721138 3.781799 3.657691 42 H 5.431875 6.152617 5.413148 6.115406 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176921 4.172755 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544230 7.369001 28 C 6.072513 8.468573 7.878822 11.887795 8.745115 29 C 6.522276 8.910684 8.509509 12.907532 9.521504 30 C 5.827669 8.132344 7.910470 12.688686 9.048795 31 C 4.498515 6.779376 6.559883 11.431724 7.715894 32 H 7.053440 8.487926 7.718821 10.087089 8.021650 33 H 5.477093 7.190434 7.022118 11.446123 8.014719 34 H 2.480551 4.225120 3.214559 7.094110 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598304 2.933661 37 H 4.824647 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274646 9.812472 6.928059 42 H 7.579574 9.970452 9.581590 13.930230 10.590082 43 H 6.472315 8.680229 8.600139 13.560181 9.809270 44 H 3.046100 4.663372 4.600718 9.539913 5.745611 45 H 2.628585 3.926673 3.452491 7.857392 4.313108 46 H 2.745295 4.784957 4.142606 8.473605 5.016059 47 H 2.699470 4.527512 4.395830 9.379263 5.559921 48 H 3.427649 5.714216 5.375815 10.151192 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893679 6.682484 27 C 8.709654 9.623451 9.377889 8.150409 7.057271 28 C 10.086574 11.005070 10.741865 9.496083 8.423455 29 C 10.820819 11.836208 11.701160 10.515099 9.365088 30 C 10.277858 11.387056 11.412433 10.324422 9.092497 31 C 8.921404 10.049847 10.130358 9.091854 7.832077 32 H 8.938135 9.501684 9.225486 8.337888 7.698420 33 H 8.978845 10.029894 10.219480 9.387405 8.259608 34 H 5.154801 6.032441 5.850375 4.711596 3.528589 35 H 6.801296 8.063396 8.378331 7.512410 6.140477 36 H 2.911339 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291217 9.093182 8.715193 7.431273 6.435698 42 H 11.895532 12.902303 12.741572 11.536099 10.405661 43 H 10.987082 12.146550 12.256952 11.219055 9.957258 44 H 6.704994 7.876258 8.210036 7.452310 6.204429 45 H 5.303692 6.351530 6.569714 5.802689 4.636736 46 H 6.366120 7.340971 7.213186 6.059900 4.840216 47 H 6.751259 7.895277 8.042127 7.079234 5.778790 48 H 7.782365 8.869590 8.853215 7.735916 6.466324 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153497 5.153242 5.736242 6.288602 6.283277 33 H 3.376246 4.281211 4.708300 4.423136 3.540928 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322787 9.153686 10.512771 11.132004 10.466625 38 H 10.034789 10.649486 12.031947 12.830877 12.333509 39 H 8.112791 8.187426 9.485093 10.598477 10.547769 40 H 5.856710 6.111256 7.459360 8.456300 8.279988 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996694 4.612985 5.524559 5.913842 5.448510 48 H 2.664249 3.040054 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739162 0.000000 33 H 2.919827 4.151888 0.000000 34 H 4.416840 5.368463 5.232426 0.000000 35 H 2.801574 7.009689 4.402314 3.495441 0.000000 36 H 7.760882 9.333961 8.027186 5.261104 5.198823 37 H 9.092247 9.379573 9.047725 5.700506 6.826217 38 H 10.981860 10.316972 10.832715 7.061377 8.935767 39 H 9.387643 8.350444 9.762101 4.972626 8.039951 40 H 7.076313 7.173730 7.733670 2.705577 5.586091 41 H 3.358089 5.071123 4.978640 3.152772 4.414232 42 H 3.376666 6.974610 5.196642 6.903842 5.945102 43 H 2.129151 6.963882 3.774056 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531930 2.452933 45 H 4.131425 4.675697 3.710340 2.390061 3.254262 46 H 4.352828 7.437195 6.381851 2.560858 3.053911 47 H 4.501098 8.582594 6.690342 3.847687 2.510264 48 H 3.199828 7.603742 5.766107 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467085 0.000000 41 H 8.180140 8.846359 10.142976 7.364169 5.437874 42 H 10.992451 12.210124 13.901717 11.580864 9.477856 43 H 9.605453 11.091000 13.059184 11.496317 9.191044 44 H 5.524104 6.711373 8.681666 7.993036 5.787260 45 H 4.824082 5.490478 7.199787 6.328419 4.282802 46 H 5.802473 6.807019 8.362277 6.283893 3.965600 47 H 5.430522 6.941632 8.820983 7.491722 5.123332 48 H 6.718698 8.074661 9.859150 7.989150 5.622535 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711630 0.000000 45 H 4.477020 7.181936 6.118735 1.767684 0.000000 46 H 3.374899 6.438151 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074914 4.769186 4.904311 48 H 3.318257 5.105216 4.706136 4.427609 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191021162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792594104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2384 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2357. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2370 1182. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000151 0.000003890 0.000001221 2 9 0.000002183 0.000003269 0.000001512 3 9 -0.000001454 -0.000001086 -0.000000609 4 8 -0.000000624 -0.000000825 -0.000000402 5 7 0.000003290 -0.000000856 0.000000463 6 7 0.000003368 -0.000002628 -0.000000152 7 7 0.000005227 -0.000002168 0.000000527 8 7 -0.000001126 0.000000748 0.000000153 9 7 -0.000003079 -0.000005891 -0.000002480 10 6 0.000004322 -0.000003107 -0.000000202 11 6 0.000004700 -0.000000388 0.000000630 12 6 0.000002235 0.000000398 0.000000596 13 6 0.000000264 0.000000555 0.000000293 14 6 -0.000000704 0.000002355 0.000000561 15 6 -0.000002674 0.000002570 0.000000275 16 6 -0.000000571 0.000002096 0.000000647 17 6 -0.000000378 0.000002508 0.000000746 18 6 -0.000000847 0.000000970 -0.000000078 19 6 -0.000002825 -0.000004673 -0.000002130 20 6 -0.000001444 -0.000000509 -0.000000436 21 6 -0.000001008 -0.000000489 -0.000000435 22 6 -0.000001431 -0.000001893 -0.000000882 23 6 -0.000002214 -0.000003343 -0.000001500 24 6 -0.000002730 -0.000003302 -0.000001604 25 6 -0.000002323 -0.000001910 -0.000001080 26 6 0.000000378 0.000000856 0.000000373 27 6 -0.000000518 -0.000000261 -0.000000240 28 6 -0.000000492 -0.000000025 -0.000000131 29 6 0.000000411 0.000001284 0.000000515 30 6 0.000001344 0.000002411 0.000001000 31 6 0.000001216 0.000002251 0.000000895 32 1 0.000004610 -0.000004650 -0.000000520 33 1 0.000004857 0.000000775 0.000001237 34 1 -0.000000934 -0.000000826 -0.000000439 35 1 0.000000012 0.000003474 0.000001089 36 1 -0.000000235 0.000003007 0.000000922 37 1 -0.000000286 0.000000547 0.000000119 38 1 -0.000001095 -0.000001888 -0.000000797 39 1 -0.000003393 -0.000004397 -0.000002089 40 1 -0.000002620 -0.000001931 -0.000001119 41 1 -0.000001331 -0.000001252 -0.000000660 42 1 0.000000430 0.000001410 0.000000536 43 1 0.000002114 0.000003418 0.000001530 44 1 0.000002789 0.000001696 0.000001108 45 1 0.000002113 -0.000000051 0.000000460 46 1 -0.000003354 0.000001396 -0.000000231 47 1 -0.000003330 0.000003711 0.000000503 48 1 -0.000002693 0.000002754 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005891 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000028 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= -4.50D-11 DEPred=-3.93D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.75438028D-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= 1.74383050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 -0.00000 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-0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.414706D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100669 6.703108 2 9 0 -1.707132 11.025990 3.033208 3 9 0 2.316893 9.183273 -0.078976 4 8 0 1.179264 8.317526 4.484308 5 7 0 1.080586 11.284208 4.983507 6 7 0 2.361981 11.070276 5.345106 7 7 0 2.167768 13.017904 4.215785 8 7 0 -0.478478 7.325601 6.511442 9 7 0 3.572293 4.011961 12.032602 10 6 0 2.969825 12.136990 4.863569 11 6 0 0.986157 12.441971 4.309066 12 6 0 0.046452 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236209 14 6 0 -1.255968 8.316077 4.393502 15 6 0 -1.256778 7.085941 3.485353 16 6 0 -1.425140 7.892690 5.822010 17 6 0 -2.169921 7.374439 8.070350 18 6 0 -0.876125 7.028279 7.795046 19 6 0 2.818161 4.523561 11.316141 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204471 6.282025 10.080695 22 6 0 0.690283 5.670394 10.936739 23 6 0 1.888763 5.153207 10.434671 24 6 0 2.176283 5.255961 9.071144 25 6 0 1.271780 5.867305 8.223124 26 6 0 0.189269 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991246 28 6 0 1.313084 9.636221 0.689988 29 6 0 0.414736 10.538074 0.151305 30 6 0 -0.614914 11.000278 0.959072 31 6 0 -0.705583 10.541015 2.257566 32 1 0 4.028944 12.287415 4.991116 33 1 0 0.050768 12.814649 3.926076 34 1 0 1.005181 7.864182 5.326170 35 1 0 -2.084651 8.969952 4.122708 36 1 0 -2.727095 7.230706 8.979667 37 1 0 -1.118509 6.693066 10.485066 38 1 0 0.472162 5.595902 11.992042 39 1 0 3.102236 4.855755 8.684552 40 1 0 1.487729 5.941846 7.167884 41 1 0 1.940017 8.476301 2.378058 42 1 0 0.523888 10.870676 -0.869989 43 1 0 -1.342556 11.711152 0.596744 44 1 0 -0.908158 10.830485 5.204910 45 1 0 0.196304 9.918720 6.241035 46 1 0 -0.403649 6.452333 3.719970 47 1 0 -2.170100 6.510811 3.625971 48 1 0 -1.192600 7.383753 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380478 3.411996 5.618818 3.010007 0.000000 6 N 6.194170 4.680225 5.743124 3.117278 1.348515 7 N 7.487603 4.514538 5.759480 4.810697 2.185650 8 N 2.551247 5.224996 7.395853 2.800231 4.520601 9 N 9.329093 12.572113 13.229089 9.013390 10.429953 10 C 7.358608 5.143779 5.794783 4.235357 2.076258 11 C 6.300221 3.299487 5.625378 4.132681 1.343207 12 C 3.965960 2.906498 5.891332 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753528 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204106 7.105635 2.958522 4.299319 17 C 1.712331 6.238654 9.477072 4.996614 5.948167 18 C 2.538659 6.272747 8.765819 4.104602 5.463185 19 C 8.172585 11.461537 12.321237 7.984616 9.424848 20 C 3.975885 7.546073 9.495916 4.779378 6.238425 21 C 4.689341 8.627298 10.862478 6.113716 7.256344 22 C 6.060636 9.843567 11.676136 6.991443 8.191960 23 C 6.749772 10.109485 11.267719 6.776660 8.243635 24 C 6.283677 9.210365 9.958326 5.604132 7.365398 25 C 4.971443 7.900708 9.000710 4.471117 6.314627 26 C 5.202107 2.364524 3.614915 2.348165 2.873060 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501925 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828652 2.344278 3.602020 4.779490 4.376233 31 C 5.526346 1.356437 4.054412 3.668097 3.342677 32 H 8.275979 6.190893 6.186489 4.912998 3.114369 33 H 6.216899 2.662090 5.861967 4.670036 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437977 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127755 10.550514 6.053848 6.848256 37 H 4.411788 8.640075 11.384292 6.627799 7.495449 38 H 6.754908 10.700275 12.727205 8.017063 9.046909 39 H 7.106427 9.650881 9.805284 5.772670 7.688290 40 H 4.913503 7.290487 7.981938 3.597302 5.786026 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761194 4.498501 2.586097 5.967964 5.894433 43 H 7.263181 2.557091 4.498704 5.743642 5.029671 44 H 3.697323 2.322255 6.405756 3.345379 2.051825 45 H 3.621556 3.890922 6.706737 2.572182 2.056183 46 H 4.225607 4.805107 5.412150 2.562961 5.210230 47 H 3.539982 4.577396 6.403265 3.901179 5.932553 48 H 4.648198 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842637 6.683934 0.000000 9 N 9.798330 12.007595 7.607375 0.000000 10 C 1.318799 1.356072 6.144570 10.852377 0.000000 11 C 2.201777 1.317803 5.759588 11.722039 2.082169 12 C 2.438614 3.586648 3.289174 9.914101 3.466210 13 C 3.203343 4.417494 2.956319 9.966141 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888340 3.133752 10.287115 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451690 8.094561 2.300774 7.744593 7.705993 18 C 5.729334 7.612621 1.376286 6.844230 7.034473 19 C 8.872477 11.090173 6.465632 1.159209 9.981132 20 C 6.207570 8.282576 2.455603 5.378172 7.503032 21 C 7.206929 9.241036 3.728766 4.819448 8.460211 22 C 7.951080 10.066782 4.867132 3.501042 9.159507 23 C 7.819163 10.030247 5.070982 2.586522 8.998839 24 C 6.908264 9.155455 4.228859 3.502372 8.104441 25 C 6.045034 8.245764 2.849542 4.821491 7.312928 26 C 3.636317 4.166633 4.412747 11.318210 4.269675 27 C 4.016391 4.537241 5.171994 11.535203 4.479384 28 C 4.982652 4.959588 6.514444 12.860452 5.139788 29 C 5.572303 5.073724 7.181166 13.918532 5.593786 30 C 5.301329 4.735009 6.659630 13.747448 5.421030 31 C 4.384400 4.269162 5.337220 12.509200 4.779855 32 H 2.094159 2.144465 6.873706 10.875394 1.077325 33 H 3.224622 2.146377 6.090473 12.474142 3.139906 34 H 3.481423 5.398650 1.973874 8.148981 4.725539 35 H 5.067361 5.871767 3.315076 10.915544 6.010551 36 H 7.338326 8.952426 3.340273 7.704740 8.571394 37 H 7.595589 9.492475 4.074240 5.620215 8.829044 38 H 8.816006 10.882618 5.825166 3.481569 9.991961 39 H 7.093669 9.352208 4.862515 3.484592 8.223979 40 H 5.512497 7.697268 2.492321 5.633413 6.773941 41 H 3.963601 4.904617 4.925250 10.761267 4.543007 42 H 6.484275 5.760037 8.249715 14.926875 6.360805 43 H 6.056505 5.208400 7.413726 14.635987 6.081428 44 H 3.281914 3.901857 3.765084 10.638801 4.106363 45 H 2.611308 4.194431 2.693086 8.934727 3.809272 46 H 5.622737 7.068574 2.925835 9.532228 6.708462 47 H 6.654615 7.842655 3.442588 10.482879 7.720386 48 H 5.887543 6.796171 4.133669 11.228743 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643766 4.773403 3.903998 4.683936 18 C 6.702851 4.263111 4.240456 3.656938 4.326854 19 C 10.731103 8.839292 8.886173 8.882828 9.191961 20 C 7.543377 5.242818 5.252542 4.913266 5.438687 21 C 8.524918 6.305170 6.508585 6.130837 6.726973 22 C 9.479866 7.377960 7.568583 7.321303 7.830579 23 C 9.563672 7.550743 7.589122 7.509247 7.869111 24 C 8.702445 6.692937 6.547903 6.559344 6.807040 25 C 7.656871 5.492775 5.293705 5.201153 5.506828 26 C 3.283855 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634206 2.525313 3.555683 3.569900 28 C 4.590952 4.769947 3.793247 4.696683 4.574078 29 C 4.608505 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825300 3.694087 4.707780 5.892538 34 H 4.689459 2.631037 1.919766 2.487342 3.018397 35 H 4.638912 2.755006 2.157771 1.089770 2.154319 36 H 7.922124 5.584517 5.823333 4.937120 5.689488 37 H 8.696121 6.479521 6.811950 6.305569 7.012093 38 H 10.303446 8.248532 8.534350 8.253702 8.807565 39 H 9.009625 7.140795 6.878909 7.027152 7.141876 40 H 7.118711 4.990401 4.561738 4.567498 4.733107 41 H 4.512780 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094056 5.453805 44 H 2.643454 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844457 4.210685 46 H 6.176922 4.172755 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265296 6.738288 27 C 4.829364 7.190212 6.534549 10.544230 7.369001 28 C 6.072514 8.468573 7.878822 11.887796 8.745115 29 C 6.522276 8.910685 8.509509 12.907532 9.521504 30 C 5.827670 8.132345 7.910470 12.688686 9.048795 31 C 4.498516 6.779376 6.559884 11.431724 7.715893 32 H 7.053441 8.487929 7.718823 10.087089 8.021652 33 H 5.477093 7.190434 7.022117 11.446120 8.014717 34 H 2.480550 4.225120 3.214559 7.094110 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824647 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812473 6.928059 42 H 7.579575 9.970453 9.581590 13.930230 10.590082 43 H 6.472315 8.680230 8.600139 13.560180 9.809269 44 H 3.046100 4.663373 4.600717 9.539910 5.745609 45 H 2.628585 3.926675 3.452491 7.857389 4.313106 46 H 2.745295 4.784956 4.142607 8.473608 5.016060 47 H 2.699470 4.527511 4.395831 9.379266 5.559922 48 H 3.427649 5.714215 5.375815 10.151194 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005369 7.893679 6.682483 27 C 8.709655 9.623451 9.377890 8.150409 7.057270 28 C 10.086574 11.005071 10.741866 9.496083 8.423454 29 C 10.820820 11.836208 11.701161 10.515099 9.365088 30 C 10.277859 11.387056 11.412433 10.324422 9.092496 31 C 8.921404 10.049847 10.130358 9.091854 7.832076 32 H 8.938139 9.501687 9.225486 8.337885 7.698418 33 H 8.978844 10.029893 10.219478 9.387402 8.259605 34 H 5.154802 6.032442 5.850375 4.711596 3.528588 35 H 6.801296 8.063396 8.378331 7.512410 6.140477 36 H 2.911338 4.235939 5.266800 5.286881 4.292112 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291218 9.093183 8.715193 7.431273 6.435698 42 H 11.895532 12.902304 12.741572 11.536098 10.405660 43 H 10.987082 12.146550 12.256952 11.219054 9.957257 44 H 6.704994 7.876257 8.210034 7.452306 6.204426 45 H 5.303692 6.351529 6.569711 5.802685 4.636732 46 H 6.366121 7.340972 7.213189 6.059903 4.840219 47 H 6.751259 7.895278 8.042130 7.079238 5.778794 48 H 7.782366 8.869591 8.853217 7.735919 6.466326 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153495 5.153240 5.736238 6.288597 6.283273 33 H 3.376249 4.281214 4.708303 4.423139 3.540930 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235181 8.258839 9.530390 9.937292 9.110485 37 H 8.322788 9.153687 10.512772 11.132005 10.466626 38 H 10.034790 10.649487 12.031948 12.830877 12.333509 39 H 8.112790 8.187425 9.485092 10.598476 10.547768 40 H 5.856708 6.111255 7.459360 8.456299 8.279987 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125041 5.452245 46 H 3.359962 3.613393 4.718591 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739160 0.000000 33 H 2.919829 4.151888 0.000000 34 H 4.416840 5.368464 5.232427 0.000000 35 H 2.801575 7.009688 4.402314 3.495440 0.000000 36 H 7.760883 9.333966 8.027187 5.261104 5.198823 37 H 9.092248 9.379579 9.047725 5.700507 6.826217 38 H 10.981860 10.316977 10.832714 7.061378 8.935767 39 H 9.387641 8.350439 9.762097 4.972625 8.039952 40 H 7.076312 7.173725 7.733666 2.705575 5.586091 41 H 3.358089 5.071122 4.978643 3.152773 4.414232 42 H 3.376666 6.974605 5.196644 6.903842 5.945103 43 H 2.129151 6.963878 3.774057 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452933 45 H 4.131425 4.675697 3.710340 2.390060 3.254262 46 H 4.352828 7.437195 6.381852 2.560858 3.053911 47 H 4.501098 8.582594 6.690343 3.847687 2.510264 48 H 3.199828 7.603741 5.766108 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765340 4.284916 4.942020 2.467084 0.000000 41 H 8.180140 8.846361 10.142978 7.364168 5.437873 42 H 10.992452 12.210125 13.901718 11.580863 9.477856 43 H 9.605454 11.091000 13.059185 11.496315 9.191043 44 H 5.524105 6.711374 8.681665 7.993032 5.787256 45 H 4.824084 5.490480 7.199787 6.328414 4.282797 46 H 5.802472 6.807019 8.362279 6.283897 3.965605 47 H 5.430521 6.941631 8.820984 7.491727 5.123337 48 H 6.718698 8.074661 9.859151 7.989153 5.622538 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074915 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191004688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792577629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2604 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000094 0.000003882 0.000001233 2 9 0.000002151 0.000003277 0.000001546 3 9 -0.000001476 -0.000001076 -0.000000576 4 8 -0.000000626 -0.000000816 -0.000000407 5 7 0.000003380 -0.000000966 0.000000527 6 7 0.000003308 -0.000002499 -0.000000154 7 7 0.000005308 -0.000002054 0.000000431 8 7 -0.000001161 0.000000724 0.000000121 9 7 -0.000003131 -0.000005884 -0.000002537 10 6 0.000004292 -0.000003276 -0.000000099 11 6 0.000004595 -0.000000431 0.000000609 12 6 0.000002202 0.000000446 0.000000588 13 6 0.000000269 0.000000577 0.000000375 14 6 -0.000000691 0.000002324 0.000000558 15 6 -0.000002658 0.000002547 0.000000283 16 6 -0.000000603 0.000002144 0.000000570 17 6 -0.000000368 0.000002522 0.000000764 18 6 -0.000000899 0.000000973 -0.000000023 19 6 -0.000002631 -0.000004784 -0.000001936 20 6 -0.000001452 -0.000000500 -0.000000438 21 6 -0.000000992 -0.000000479 -0.000000415 22 6 -0.000001510 -0.000001835 -0.000000846 23 6 -0.000002305 -0.000003290 -0.000001543 24 6 -0.000002724 -0.000003314 -0.000001720 25 6 -0.000002329 -0.000001921 -0.000001084 26 6 0.000000328 0.000000851 0.000000461 27 6 -0.000000439 -0.000000275 -0.000000312 28 6 -0.000000558 0.000000070 -0.000000233 29 6 0.000000416 0.000001240 0.000000595 30 6 0.000001432 0.000002363 0.000000931 31 6 0.000001215 0.000002288 0.000000792 32 1 0.000004641 -0.000004624 -0.000000518 33 1 0.000004839 0.000000778 0.000001212 34 1 -0.000000918 -0.000000834 -0.000000443 35 1 0.000000006 0.000003478 0.000001094 36 1 -0.000000223 0.000003013 0.000000906 37 1 -0.000000276 0.000000561 0.000000128 38 1 -0.000001079 -0.000001880 -0.000000798 39 1 -0.000003380 -0.000004426 -0.000002090 40 1 -0.000002618 -0.000001946 -0.000001135 41 1 -0.000001319 -0.000001266 -0.000000630 42 1 0.000000421 0.000001396 0.000000576 43 1 0.000002110 0.000003406 0.000001541 44 1 0.000002824 0.000001678 0.000001106 45 1 0.000002114 -0.000000033 0.000000422 46 1 -0.000003362 0.000001403 -0.000000235 47 1 -0.000003336 0.000003705 0.000000502 48 1 -0.000002692 0.000002761 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005884 RMS 0.000002042 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 0.000000047 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 Trust test= 0.00D+00 RLast= 7.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.50333591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 -0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13855 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 -0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 -0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 -0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 -0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22900 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13801 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 -0.00000 0.00000 0.00001 0.00001 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00003 -0.00003 -1.35973 D15 2.78518 -0.00000 0.00000 -0.00003 -0.00003 2.78515 D16 0.73745 -0.00000 0.00000 -0.00003 -0.00003 0.73742 D17 1.69609 -0.00000 0.00000 -0.00004 -0.00004 1.69605 D18 -0.44221 -0.00000 0.00000 -0.00004 -0.00004 -0.44225 D19 -2.48994 -0.00000 0.00000 -0.00004 -0.00004 -2.48998 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 -0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D29 -3.13940 -0.00000 0.00000 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0.00000 0.00000 0.00311 D84 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.12248 -0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00173 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.203349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901549 8.100734 6.703135 2 9 0 -1.707157 11.025964 3.033172 3 9 0 2.316930 9.183273 -0.078948 4 8 0 1.179273 8.317569 4.484337 5 7 0 1.080550 11.284242 4.983512 6 7 0 2.361933 11.070339 5.345171 7 7 0 2.167741 13.017926 4.215775 8 7 0 -0.478477 7.325597 6.511442 9 7 0 3.572279 4.011866 12.032553 10 6 0 2.969783 12.137046 4.863625 11 6 0 0.986134 12.441980 4.309023 12 6 0 0.046418 10.312790 5.238645 13 6 0 0.063904 9.133646 4.236216 14 6 0 -1.255960 8.316076 4.393506 15 6 0 -1.256740 7.085930 3.485371 16 6 0 -1.425135 7.892703 5.822017 17 6 0 -2.169896 7.374496 8.070374 18 6 0 -0.876114 7.028299 7.795054 19 6 0 2.818151 4.523488 11.316104 20 6 0 0.069870 6.386678 8.713197 21 6 0 -0.204426 6.282081 10.080705 22 6 0 0.690323 5.670426 10.936738 23 6 0 1.888758 5.153159 10.434646 24 6 0 2.176241 5.255857 9.071107 25 6 0 1.271743 5.867225 8.223098 26 6 0 0.189271 9.631605 2.808902 27 6 0 1.219479 9.178813 1.991264 28 6 0 1.313106 9.636214 0.690000 29 6 0 0.414748 10.538045 0.151297 30 6 0 -0.614918 11.000242 0.959047 31 6 0 -0.705592 10.540995 2.257546 32 1 0 4.028894 12.287489 4.991213 33 1 0 0.050757 12.814632 3.925981 34 1 0 1.005181 7.864214 5.326192 35 1 0 -2.084651 8.969935 4.122697 36 1 0 -2.727062 7.230780 8.979699 37 1 0 -1.118428 6.693185 10.485093 38 1 0 0.472233 5.595977 11.992051 39 1 0 3.102159 4.855590 8.684496 40 1 0 1.487661 5.941724 7.167848 41 1 0 1.940043 8.476329 2.378093 42 1 0 0.523904 10.870634 -0.870001 43 1 0 -1.342569 11.711098 0.596702 44 1 0 -0.908196 10.830505 5.204881 45 1 0 0.196256 9.918761 6.241036 46 1 0 -0.403603 6.452339 3.720004 47 1 0 -2.170054 6.510787 3.625986 48 1 0 -1.192555 7.383730 2.440355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650074 4.215775 4.781974 0.000000 5 N 5.380422 3.412014 5.618826 3.009995 0.000000 6 N 6.194099 4.680256 5.743179 3.117285 1.348515 7 N 7.487553 4.514565 5.759468 4.810671 2.185650 8 N 2.551247 5.225010 7.395843 2.800231 4.520620 9 N 9.329093 12.572147 13.229051 9.013385 10.430012 10 C 7.358542 5.143814 5.794826 4.235350 2.076258 11 C 6.300180 3.299502 5.625342 4.132651 1.343207 12 C 3.965909 2.906502 5.891335 2.415211 1.441610 13 C 3.993308 2.857418 4.868185 1.404135 2.493408 14 C 2.844068 3.065548 5.789682 2.436926 3.823270 15 C 3.753562 3.991395 5.465741 2.906721 5.033207 16 C 1.731890 4.204108 7.105632 2.958519 4.299312 17 C 1.712331 6.238650 9.477063 4.996597 5.948129 18 C 2.538659 6.272757 8.765805 4.104592 5.463182 19 C 8.172584 11.461570 12.321202 7.984610 9.424902 20 C 3.975885 7.546091 9.495895 4.779369 6.238442 21 C 4.689344 8.627303 10.862444 6.113687 7.256319 22 C 6.060638 9.843580 11.676099 6.991417 8.191955 23 C 6.749771 10.109514 11.267688 6.776653 8.243679 24 C 6.283674 9.210406 9.958307 5.604148 7.365487 25 C 4.971440 7.900745 9.000697 4.471137 6.314709 26 C 5.202095 2.364524 3.614915 2.348165 2.873067 27 C 6.351918 3.614241 2.343116 2.637949 3.661377 28 C 7.501921 4.067413 1.343167 4.019171 4.604815 29 C 7.737241 3.611890 2.346639 4.928514 4.934613 30 C 6.828644 2.344278 3.602019 4.779491 4.376252 31 C 5.526334 1.356437 4.054412 3.668098 3.342695 32 H 8.275907 6.190933 6.186559 4.912996 3.114370 33 H 6.216875 2.662086 5.861891 4.669999 2.126250 34 H 4.149030 4.755143 5.716304 0.971883 3.437979 35 H 2.842797 2.357292 6.088780 3.348069 4.014414 36 H 2.443360 7.127750 10.550506 6.053829 6.848210 37 H 4.411793 8.640064 11.384251 6.627754 7.495379 38 H 6.754912 10.700281 12.727160 8.017027 9.046880 39 H 7.106423 9.650933 9.805273 5.772705 7.688417 40 H 4.913495 7.290535 7.981940 3.597356 5.786153 41 H 6.502927 4.497981 2.584350 2.245048 3.925724 42 H 8.761191 4.498501 2.586096 5.967963 5.894450 43 H 7.263172 2.557091 4.498704 5.743643 5.029693 44 H 3.697280 2.322254 6.405752 3.345379 2.051826 45 H 3.621485 3.890922 6.706742 2.572183 2.056182 46 H 4.225637 4.805106 5.412147 2.562963 5.210225 47 H 3.540037 4.577394 6.403260 3.901181 5.932552 48 H 4.648231 3.725871 4.679928 3.267336 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842645 6.683948 0.000000 9 N 9.798370 12.007658 7.607372 0.000000 10 C 1.318799 1.356071 6.144577 10.852423 0.000000 11 C 2.201777 1.317803 5.759610 11.722111 2.082169 12 C 2.438614 3.586647 3.289202 9.914158 3.466210 13 C 3.203357 4.417486 2.956327 9.966153 4.225894 14 C 4.645512 5.818996 2.463977 10.009653 5.716443 15 C 5.694661 6.888334 3.133726 10.287060 6.728807 16 C 4.966552 6.461942 1.301183 8.865991 6.184518 17 C 6.451625 8.094525 2.300774 7.744593 7.705934 18 C 5.729307 7.612616 1.376285 6.844229 7.034450 19 C 8.872510 11.090229 6.465628 1.159209 9.981169 20 C 6.207563 8.282591 2.455602 5.378171 7.503028 21 C 7.206865 9.241006 3.728763 4.819449 8.460150 22 C 7.951036 10.066771 4.867128 3.501043 9.159466 23 C 7.819186 10.030292 5.070978 2.586522 8.998865 24 C 6.908349 9.155546 4.228857 3.502371 8.104528 25 C 6.045112 8.245846 2.849541 4.821490 7.313006 26 C 3.636355 4.166630 4.412750 11.318213 4.269703 27 C 4.016437 4.537229 5.171989 11.535185 4.479415 28 C 4.982707 4.959584 6.514438 12.860430 5.139833 29 C 5.572359 5.073734 7.181164 13.918522 5.593839 30 C 5.301380 4.735031 6.659634 13.747456 5.421082 31 C 4.384443 4.269179 5.337227 12.509215 4.779896 32 H 2.094158 2.144465 6.873708 10.875426 1.077325 33 H 3.224622 2.146376 6.090501 12.474226 3.139906 34 H 3.481433 5.398640 1.973871 8.148979 4.725539 35 H 5.067371 5.871775 3.315078 10.915545 6.010563 36 H 7.338248 8.952381 3.340273 7.704740 8.571322 37 H 7.595472 9.492397 4.074235 5.620217 8.828929 38 H 8.815930 10.882580 5.825162 3.481571 9.991886 39 H 7.093810 9.352344 4.862515 3.484590 8.224122 40 H 5.512640 7.697394 2.492322 5.633413 6.774078 41 H 3.963639 4.904593 4.925240 10.761236 4.543025 42 H 6.484334 5.760050 8.249712 14.926861 6.360863 43 H 6.056555 5.208432 7.413732 14.636003 6.081483 44 H 3.281911 3.901862 3.765122 10.638872 4.106364 45 H 2.611296 4.194432 2.693117 8.934798 3.809265 46 H 5.622747 7.068559 2.925800 9.532156 6.708464 47 H 6.654624 7.842651 3.442557 10.482812 7.720392 48 H 5.887566 6.796166 4.133647 11.228685 6.766927 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435241 1.547756 0.000000 14 C 4.696510 2.529291 1.560513 0.000000 15 C 5.864824 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504384 1.499503 2.477732 17 C 7.056039 4.643739 4.773389 3.903999 4.683949 18 C 6.702859 4.263118 4.240453 3.656936 4.326842 19 C 10.731169 8.839346 8.886183 8.882819 9.191911 20 C 7.543405 5.242844 5.252545 4.913261 5.438659 21 C 8.524911 6.305164 6.508570 6.130831 6.726959 22 C 9.479877 7.377969 7.568573 7.321296 7.830554 23 C 9.563728 7.550791 7.589131 7.509239 7.869065 24 C 8.702537 6.693017 6.547930 6.559336 6.806979 25 C 7.656955 5.492853 5.293733 5.201147 5.506771 26 C 3.283833 2.527463 1.516874 2.516005 3.004833 27 C 4.009329 3.634207 2.525313 3.555683 3.569898 28 C 4.590921 4.769950 3.793248 4.696682 4.574074 29 C 4.608485 5.105636 4.333819 5.071957 5.082029 30 C 3.983003 4.384623 3.832077 4.405813 4.702775 31 C 3.268675 3.082944 2.547133 3.132969 3.707937 32 H 3.122121 4.452053 5.122294 6.637700 7.567146 33 H 1.077275 2.825300 3.694060 4.707770 5.892514 34 H 4.689449 2.631048 1.919768 2.487336 3.018383 35 H 4.638916 2.755006 2.157771 1.089769 2.154320 36 H 7.922099 5.584484 5.823317 4.937123 5.689506 37 H 8.696072 6.479477 6.811918 6.305563 7.012096 38 H 10.303435 8.248523 8.534331 8.253695 8.807549 39 H 9.009752 7.140902 6.878950 7.027145 7.141801 40 H 7.118829 4.990513 4.561789 4.567491 4.733031 41 H 4.512739 3.891164 2.721136 3.781799 3.657689 42 H 5.431857 6.152620 5.413148 6.115406 6.038538 43 H 4.442789 5.043033 4.676268 5.094055 5.453802 44 H 2.643463 1.086488 2.182343 2.664887 4.135220 45 H 3.274632 1.087427 2.157133 2.844450 4.210679 46 H 6.176901 4.172753 2.770279 2.157228 1.088271 47 H 6.753304 4.687072 3.498905 2.164191 1.088442 48 H 5.815883 4.236139 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598760 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708751 1.398663 22 C 5.964399 4.393262 3.764004 2.446843 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520819 4.937510 3.753229 2.447126 2.417365 25 C 4.140157 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724854 10.265298 6.738287 27 C 4.829362 7.190202 6.534539 10.544214 7.368989 28 C 6.072512 8.468566 7.878813 11.887776 8.745102 29 C 6.522275 8.910680 8.509504 12.907523 9.521498 30 C 5.827670 8.132341 7.910471 12.688693 9.048798 31 C 4.498516 6.779371 6.559886 11.431738 7.715900 32 H 7.053426 8.487858 7.718789 10.087113 8.021633 33 H 5.477098 7.190436 7.022141 11.446198 8.014761 34 H 2.480543 4.225101 3.214546 7.094107 3.811787 35 H 2.117328 4.258738 4.326282 9.775145 5.691034 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720411 2.721641 4.571085 2.155369 38 H 6.851589 5.052081 4.635123 2.666547 3.396761 39 H 6.157453 5.875083 4.619354 2.667641 3.397032 40 H 3.755257 4.030522 2.676091 4.581443 2.143879 41 H 4.850325 7.106876 6.274630 9.812444 6.928039 42 H 7.579573 9.970449 9.581584 13.930218 10.590075 43 H 6.472316 8.680228 8.600143 13.560195 9.809277 44 H 3.046107 4.663362 4.600739 9.539978 5.745650 45 H 2.628573 3.926632 3.452494 7.857456 4.313138 46 H 2.745293 4.784964 4.142587 8.473541 5.016021 47 H 2.699472 4.527535 4.395819 9.379203 5.559890 48 H 3.427650 5.714228 5.375804 10.151141 6.475830 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397295 0.000000 25 C 2.408710 2.782198 2.404484 1.382391 0.000000 26 C 8.015824 9.055590 9.005371 7.893695 6.682501 27 C 8.709628 9.623425 9.377874 8.150408 7.057273 28 C 10.086549 11.005044 10.741848 9.496077 8.423453 29 C 10.820802 11.836190 11.701152 10.515102 9.365093 30 C 10.277850 11.387051 11.412439 10.324439 9.092513 31 C 8.921398 10.049846 10.130370 9.091878 7.832100 32 H 8.938057 9.501624 9.225498 8.337968 7.698490 33 H 8.978863 10.029928 10.219547 9.387496 8.259690 34 H 5.154774 6.032419 5.850370 4.711613 3.528610 35 H 6.801299 8.063399 8.378333 7.512412 6.140479 36 H 2.911346 4.235944 5.266800 5.286876 4.292105 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862357 39 H 3.862354 3.399045 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291182 9.093145 8.715166 7.431262 6.435691 42 H 11.895514 12.902285 12.741561 11.536098 10.405662 43 H 10.987079 12.146552 12.256965 11.219077 9.957278 44 H 6.705007 7.876286 8.210095 7.452392 6.204508 45 H 5.303682 6.351541 6.569771 5.802785 4.636829 46 H 6.366096 7.340934 7.213127 6.059823 4.840144 47 H 6.751251 7.895256 8.042074 7.079157 5.778718 48 H 7.782351 8.869565 8.853171 7.735858 6.466272 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153533 5.153288 5.736305 6.288672 6.283340 33 H 3.376198 4.281148 4.708232 4.423074 3.540880 34 H 3.182158 3.591078 4.972834 5.854701 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235171 8.258829 9.530383 9.937286 9.110481 37 H 8.322758 9.153649 10.512737 11.131977 10.466605 38 H 10.034769 10.649452 12.031914 12.830853 12.333497 39 H 8.112820 8.187436 9.485097 10.598489 10.547795 40 H 5.856744 6.111276 7.459373 8.456317 8.280015 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895257 4.193140 5.171525 5.232057 4.259334 45 H 3.444133 4.433404 5.669320 6.125045 5.452248 46 H 3.359961 3.613391 4.718589 5.486197 5.324562 47 H 3.996692 4.612983 5.524556 5.913837 5.448507 48 H 2.664247 3.040052 3.796810 4.215793 3.950582 31 32 33 34 35 31 C 0.000000 32 H 5.739210 0.000000 33 H 2.919788 4.151888 0.000000 34 H 4.416841 5.368464 5.232414 0.000000 35 H 2.801575 7.009702 4.402314 3.495437 0.000000 36 H 7.760877 9.333878 8.027188 5.261083 5.198829 37 H 9.092228 9.379439 9.047710 5.700464 6.826219 38 H 10.981851 10.316875 10.832733 7.061346 8.935770 39 H 9.387678 8.350587 9.762217 4.972660 8.039953 40 H 7.076349 7.173865 7.733774 2.705633 5.586091 41 H 3.358089 5.071157 4.978578 3.152766 4.414232 42 H 3.376666 6.974687 5.196580 6.903839 5.945103 43 H 2.129151 6.963947 3.774022 6.532880 4.527394 44 H 2.968442 5.152020 2.547928 3.531942 2.452936 45 H 4.131428 4.675687 3.710353 2.390075 3.254254 46 H 4.352826 7.437202 6.381821 2.560840 3.053911 47 H 4.501095 8.582604 6.690326 3.847673 2.510264 48 H 3.199824 7.603766 5.766074 3.659094 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267801 0.000000 38 H 4.688532 2.450508 0.000000 39 H 6.301467 4.942900 4.290058 0.000000 40 H 4.765329 4.284916 4.942021 2.467086 0.000000 41 H 8.180126 8.846315 10.142932 7.364169 5.437887 42 H 10.992448 12.210098 13.901692 11.580871 9.477869 43 H 9.605452 11.090986 13.059180 11.496348 9.191074 44 H 5.524088 6.711353 8.681679 7.993140 5.787361 45 H 4.824034 5.490424 7.199778 6.328544 4.282934 46 H 5.802485 6.807012 8.362249 6.283801 3.965505 47 H 5.430552 6.941652 8.820975 7.491624 5.123231 48 H 6.718715 8.074662 9.859132 7.989078 5.622467 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652455 6.241531 4.711628 0.000000 45 H 4.477022 7.181940 6.118738 1.767684 0.000000 46 H 3.374897 6.438148 6.187990 4.650571 4.327991 47 H 4.723715 6.817593 6.074910 4.769189 4.904303 48 H 3.318255 5.105212 4.706132 4.427610 4.774971 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390415 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3188783382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2790356292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000027 0.000025 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3450 3308. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000107 0.000003567 0.000001061 2 9 0.000002339 0.000003241 0.000001398 3 9 -0.000001165 -0.000001181 -0.000000829 4 8 -0.000000877 -0.000000797 -0.000000450 5 7 0.000003725 -0.000000549 -0.000000274 6 7 0.000003101 -0.000002498 0.000000285 7 7 0.000005383 -0.000002002 0.000000158 8 7 -0.000001340 0.000000791 0.000000045 9 7 -0.000003132 -0.000005841 -0.000002455 10 6 0.000004452 -0.000003520 -0.000000260 11 6 0.000004313 -0.000000203 0.000001553 12 6 0.000002015 0.000000025 0.000000480 13 6 0.000000465 0.000000856 -0.000000042 14 6 -0.000000892 0.000002151 0.000000634 15 6 -0.000002514 0.000002636 0.000000359 16 6 -0.000000254 0.000002254 0.000000465 17 6 -0.000000362 0.000002648 0.000000730 18 6 -0.000000947 0.000000819 0.000000072 19 6 -0.000002734 -0.000004747 -0.000002177 20 6 -0.000001299 -0.000000536 -0.000000440 21 6 -0.000000976 -0.000000564 -0.000000506 22 6 -0.000001120 -0.000002019 -0.000000959 23 6 -0.000002496 -0.000003192 -0.000001557 24 6 -0.000002642 -0.000003396 -0.000001316 25 6 -0.000002464 -0.000001792 -0.000000976 26 6 0.000000230 0.000000977 0.000000265 27 6 -0.000000688 -0.000000095 -0.000000202 28 6 -0.000000720 -0.000000075 0.000000459 29 6 0.000000404 0.000001358 0.000000289 30 6 0.000001349 0.000002371 0.000001010 31 6 0.000001410 0.000001989 0.000001367 32 1 0.000004637 -0.000004565 -0.000000563 33 1 0.000004880 0.000000561 0.000001235 34 1 -0.000000841 -0.000000873 -0.000000364 35 1 0.000000042 0.000003510 0.000001155 36 1 -0.000000226 0.000003120 0.000000925 37 1 -0.000000343 0.000000564 0.000000127 38 1 -0.000001077 -0.000001878 -0.000000882 39 1 -0.000003465 -0.000004368 -0.000002073 40 1 -0.000002621 -0.000001918 -0.000001156 41 1 -0.000001298 -0.000001268 -0.000000771 42 1 0.000000392 0.000001438 0.000000519 43 1 0.000002090 0.000003452 0.000001490 44 1 0.000002884 0.000001683 0.000001054 45 1 0.000002128 0.000000071 0.000000451 46 1 -0.000003453 0.000001397 -0.000000252 47 1 -0.000003418 0.000003604 0.000000474 48 1 -0.000002765 0.000002795 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005841 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000096 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= 2.09D-11 DEPred=-3.20D-11 R=-6.53D-01 Trust test=-6.53D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.22297211D-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: 0.43766 0.56234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 -0.00000 0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 -0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 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 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.739428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100696 6.703119 2 9 0 -1.707143 11.025978 3.033192 3 9 0 2.316911 9.183276 -0.078963 4 8 0 1.179268 8.317544 4.484320 5 7 0 1.080569 11.284223 4.983510 6 7 0 2.361959 11.070304 5.345134 7 7 0 2.167755 13.017915 4.215782 8 7 0 -0.478477 7.325599 6.511441 9 7 0 3.572286 4.011918 12.032581 10 6 0 2.969806 12.137014 4.863594 11 6 0 0.986145 12.441976 4.309049 12 6 0 0.046437 10.312772 5.238648 13 6 0 0.063906 9.133635 4.236211 14 6 0 -1.255964 8.316076 4.393503 15 6 0 -1.256761 7.085936 3.485360 16 6 0 -1.425137 7.892694 5.822012 17 6 0 -2.169909 7.374464 8.070360 18 6 0 -0.876119 7.028288 7.795049 19 6 0 2.818156 4.523528 11.316125 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204449 6.282055 10.080700 22 6 0 0.690303 5.670413 10.936740 23 6 0 1.888761 5.153186 10.434660 24 6 0 2.176263 5.255911 9.071128 25 6 0 1.271762 5.867266 8.223112 26 6 0 0.189270 9.631603 2.808901 27 6 0 1.219470 9.178808 1.991254 28 6 0 1.313095 9.636220 0.689993 29 6 0 0.414742 10.538062 0.151302 30 6 0 -0.614916 11.000263 0.959061 31 6 0 -0.705587 10.541006 2.257557 32 1 0 4.028921 12.287448 4.991158 33 1 0 0.050761 12.814642 3.926037 34 1 0 1.005181 7.864196 5.326179 35 1 0 -2.084651 8.969944 4.122703 36 1 0 -2.727080 7.230739 8.979681 37 1 0 -1.118469 6.693127 10.485079 38 1 0 0.472197 5.595943 11.992048 39 1 0 3.102198 4.855674 8.684527 40 1 0 1.487696 5.941785 7.167867 41 1 0 1.940030 8.476314 2.378073 42 1 0 0.523895 10.870659 -0.869994 43 1 0 -1.342562 11.711128 0.596726 44 1 0 -0.908175 10.830493 5.204896 45 1 0 0.196282 9.918737 6.241035 46 1 0 -0.403629 6.452335 3.719984 47 1 0 -2.170080 6.510800 3.625976 48 1 0 -1.192580 7.383743 2.440346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215775 4.781974 0.000000 5 N 5.380453 3.412004 5.618821 3.010002 0.000000 6 N 6.194138 4.680239 5.743147 3.117282 1.348515 7 N 7.487580 4.514551 5.759474 4.810686 2.185650 8 N 2.551247 5.225002 7.395849 2.800231 4.520609 9 N 9.329093 12.572128 13.229074 9.013389 10.429979 10 C 7.358579 5.143795 5.794800 4.235354 2.076258 11 C 6.300203 3.299495 5.625364 4.132669 1.343207 12 C 3.965937 2.906500 5.891333 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753543 3.991395 5.465745 2.906719 5.033208 16 C 1.731890 4.204107 7.105634 2.958520 4.299316 17 C 1.712331 6.238651 9.477068 4.996606 5.948149 18 C 2.538659 6.272751 8.765813 4.104598 5.463183 19 C 8.172584 11.461552 12.321223 7.984614 9.424872 20 C 3.975885 7.546080 9.495907 4.779374 6.238431 21 C 4.689342 8.627298 10.862463 6.113702 7.256329 22 C 6.060637 9.843571 11.676120 6.991431 8.191955 23 C 6.749771 10.109498 11.267707 6.776658 8.243654 24 C 6.283675 9.210385 9.958320 5.604141 7.365440 25 C 4.971441 7.900726 9.000706 4.471128 6.314666 26 C 5.202101 2.364524 3.614915 2.348165 2.873063 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501923 4.067412 1.343168 4.019171 4.604809 29 C 7.737243 3.611890 2.346640 4.928514 4.934604 30 C 6.828649 2.344278 3.602019 4.779490 4.376242 31 C 5.526340 1.356437 4.054412 3.668097 3.342685 32 H 8.275947 6.190911 6.186517 4.912997 3.114369 33 H 6.216887 2.662089 5.861935 4.670021 2.126249 34 H 4.149041 4.755141 5.716307 0.971883 3.437978 35 H 2.842795 2.357292 6.088781 3.348068 4.014411 36 H 2.443359 7.127752 10.550511 6.053839 6.848234 37 H 4.411790 8.640067 11.384273 6.627777 7.495412 38 H 6.754910 10.700276 12.727184 8.017046 9.046891 39 H 7.106425 9.650907 9.805282 5.772689 7.688351 40 H 4.913499 7.290511 7.981943 3.597330 5.786087 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894440 43 H 7.263177 2.557091 4.498704 5.743643 5.029681 44 H 3.697304 2.322254 6.405753 3.345379 2.051826 45 H 3.621524 3.890921 6.706739 2.572183 2.056183 46 H 4.225620 4.805106 5.412150 2.562963 5.210229 47 H 3.540006 4.577394 6.403264 3.901181 5.932553 48 H 4.648212 3.725872 4.679932 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683940 0.000000 9 N 9.798349 12.007623 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852398 0.000000 11 C 2.201777 1.317803 5.759597 11.722071 2.082169 12 C 2.438614 3.586647 3.289186 9.914126 3.466210 13 C 3.203349 4.417491 2.956323 9.966147 4.225890 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888338 3.133741 10.287092 6.728803 16 C 4.966560 6.461945 1.301183 8.865993 6.184524 17 C 6.451660 8.094543 2.300774 7.744593 7.705966 18 C 5.729321 7.612617 1.376286 6.844229 7.034462 19 C 8.872492 11.090198 6.465630 1.159209 9.981149 20 C 6.207566 8.282582 2.455603 5.378172 7.503029 21 C 7.206897 9.241018 3.728764 4.819448 8.460180 22 C 7.951057 10.066773 4.867130 3.501042 9.159486 23 C 7.819174 10.030266 5.070980 2.586522 8.998850 24 C 6.908305 9.155498 4.228858 3.502371 8.104483 25 C 6.045071 8.245803 2.849542 4.821491 7.312965 26 C 3.636333 4.166632 4.412748 11.318212 4.269687 27 C 4.016410 4.537236 5.171992 11.535196 4.479397 28 C 4.982675 4.959586 6.514442 12.860444 5.139806 29 C 5.572327 5.073729 7.181165 13.918529 5.593808 30 C 5.301352 4.735019 6.659632 13.747453 5.421052 31 C 4.384419 4.269170 5.337223 12.509208 4.779872 32 H 2.094159 2.144465 6.873706 10.875410 1.077325 33 H 3.224622 2.146377 6.090484 12.474179 3.139906 34 H 3.481427 5.398646 1.973873 8.148981 4.725538 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338290 8.952404 3.340273 7.704739 8.571360 37 H 7.595531 9.492433 4.074237 5.620216 8.828986 38 H 8.815967 10.882595 5.825164 3.481570 9.991923 39 H 7.093738 9.352274 4.862516 3.484591 8.224048 40 H 5.512567 7.697330 2.492322 5.633413 6.774008 41 H 3.963617 4.904607 4.925246 10.761255 4.543014 42 H 6.484301 5.760043 8.249714 14.926870 6.360830 43 H 6.056527 5.208415 7.413728 14.635995 6.081452 44 H 3.281913 3.901859 3.765101 10.638833 4.106363 45 H 2.611303 4.194432 2.693099 8.934759 3.809269 46 H 5.622742 7.068569 2.925821 9.532198 6.708464 47 H 6.654619 7.842654 3.442575 10.482852 7.720389 48 H 5.887553 6.796169 4.133660 11.228719 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864832 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056048 4.643753 4.773396 3.903999 4.683942 18 C 6.702853 4.263113 4.240455 3.656937 4.326850 19 C 10.731132 8.839316 8.886178 8.882824 9.191940 20 C 7.543388 5.242829 5.252543 4.913264 5.438676 21 C 8.524910 6.305164 6.508577 6.130835 6.726968 22 C 9.479867 7.377962 7.568577 7.321300 7.830570 23 C 9.563696 7.550764 7.589127 7.509244 7.869092 24 C 8.702488 6.692974 6.547916 6.559341 6.807014 25 C 7.656910 5.492812 5.293719 5.201151 5.506803 26 C 3.283847 2.527462 1.516873 2.516005 3.004834 27 C 4.009349 3.634206 2.525313 3.555684 3.569901 28 C 4.590940 4.769948 3.793248 4.696683 4.574077 29 C 4.608498 5.105634 4.333819 5.071958 5.082032 30 C 3.983008 4.384620 3.832077 4.405814 4.702777 31 C 3.268679 3.082942 2.547133 3.132969 3.707938 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694075 4.707776 5.892528 34 H 4.689455 2.631042 1.919767 2.487340 3.018392 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922110 5.584501 5.823325 4.937121 5.689497 37 H 8.696092 6.479497 6.811933 6.305566 7.012096 38 H 10.303435 8.248524 8.534340 8.253698 8.807560 39 H 9.009687 7.140846 6.878930 7.027150 7.141843 40 H 7.118769 4.990455 4.561764 4.567496 4.733073 41 H 4.512763 3.891164 2.721137 3.781800 3.657691 42 H 5.431869 6.152618 5.413148 6.115407 6.038541 43 H 4.442788 5.043031 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182343 2.664885 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176914 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140158 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265298 6.738287 27 C 4.829363 7.190208 6.534545 10.544224 7.368996 28 C 6.072513 8.468570 7.878819 11.887788 8.745110 29 C 6.522276 8.910682 8.509507 12.907529 9.521501 30 C 5.827670 8.132343 7.910470 12.688690 9.048797 31 C 4.498516 6.779373 6.559884 11.431730 7.715896 32 H 7.053434 8.487897 7.718807 10.087101 8.021643 33 H 5.477095 7.190433 7.022126 11.446154 8.014735 34 H 2.480547 4.225112 3.214553 7.094110 3.811793 35 H 2.117327 4.258735 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755259 4.030526 2.676092 4.581443 2.143879 41 H 4.850327 7.106884 6.274639 9.812461 6.928051 42 H 7.579574 9.970451 9.581587 13.930226 10.590079 43 H 6.472316 8.680228 8.600140 13.560188 9.809273 44 H 3.046103 4.663367 4.600726 9.539941 5.745627 45 H 2.628579 3.926654 3.452491 7.857419 4.313119 46 H 2.745294 4.784961 4.142599 8.473580 5.016044 47 H 2.699471 4.527523 4.395827 9.379240 5.559910 48 H 3.427650 5.714221 5.375811 10.151172 6.475846 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709642 9.623439 9.377884 8.150411 7.057274 28 C 10.086562 11.005059 10.741859 9.496082 8.423456 29 C 10.820811 11.836200 11.701158 10.515102 9.365092 30 C 10.277853 11.387053 11.412436 10.324431 9.092505 31 C 8.921399 10.049846 10.130363 9.091866 7.832088 32 H 8.938098 9.501656 9.225491 8.337925 7.698453 33 H 8.978848 10.029904 10.219507 9.387445 8.259645 34 H 5.154788 6.032431 5.850373 4.711605 3.528600 35 H 6.801297 8.063397 8.378332 7.512412 6.140478 36 H 2.911342 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291202 9.093166 8.715183 7.431271 6.435697 42 H 11.895523 12.902295 12.741568 11.536100 10.405663 43 H 10.987079 12.146550 12.256958 11.219066 9.957268 44 H 6.704997 7.876267 8.210061 7.452346 6.204464 45 H 5.303684 6.351532 6.569738 5.802732 4.636777 46 H 6.366112 7.340958 7.213163 6.059869 4.840187 47 H 6.751258 7.895271 8.042107 7.079203 5.778761 48 H 7.782360 8.869581 8.853198 7.735893 6.466303 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153259 5.736266 6.288629 6.283301 33 H 3.376228 4.281186 4.708273 4.423112 3.540910 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036205 36 H 7.235176 8.258835 9.530387 9.937289 9.110483 37 H 8.322772 9.153668 10.512754 11.131991 10.466614 38 H 10.034779 10.649470 12.031932 12.830865 12.333502 39 H 8.112806 8.187433 9.485098 10.598485 10.547783 40 H 5.856727 6.111268 7.459369 8.456310 8.280003 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452247 46 H 3.359962 3.613394 4.718591 5.486200 5.324564 47 H 3.996693 4.612986 5.524559 5.913840 5.448509 48 H 2.664248 3.040054 3.796813 4.215796 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919813 4.151888 0.000000 34 H 4.416841 5.368463 5.232421 0.000000 35 H 2.801575 7.009694 4.402314 3.495439 0.000000 36 H 7.760879 9.333925 8.027184 5.261095 5.198825 37 H 9.092236 9.379510 9.047711 5.700486 6.826216 38 H 10.981854 10.316926 10.832716 7.061363 8.935767 39 H 9.387660 8.350511 9.762154 4.972643 8.039953 40 H 7.076331 7.173794 7.733718 2.705605 5.586092 41 H 3.358089 5.071136 4.978615 3.152770 4.414233 42 H 3.376666 6.974640 5.196618 6.903841 5.945103 43 H 2.129151 6.963908 3.774044 6.532880 4.527395 44 H 2.968442 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710345 2.390067 3.254258 46 H 4.352827 7.437199 6.381840 2.560852 3.053911 47 H 4.501097 8.582598 6.690336 3.847682 2.510263 48 H 3.199826 7.603752 5.766094 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180134 8.846339 10.142957 7.364172 5.437883 42 H 10.992450 12.210111 13.901705 11.580870 9.477865 43 H 9.605452 11.090991 13.059180 11.496333 9.191060 44 H 5.524096 6.711360 8.681668 7.993083 5.787306 45 H 4.824060 5.490450 7.199779 6.328475 4.282863 46 H 5.802479 6.807018 8.362268 6.283855 3.965561 47 H 5.430536 6.941644 8.820983 7.491681 5.123289 48 H 6.718706 8.074662 9.859144 7.989121 5.622507 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374900 6.438150 6.187992 4.650570 4.327995 47 H 4.723718 6.817596 6.074912 4.769186 4.904308 48 H 3.318258 5.105215 4.706133 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189782959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791355901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000020 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2742 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1386 186. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000094 0.000003783 0.000001170 2 9 0.000002396 0.000003193 0.000001343 3 9 -0.000001253 -0.000001149 -0.000000792 4 8 -0.000000754 -0.000000810 -0.000000377 5 7 0.000003126 -0.000000568 0.000000123 6 7 0.000003036 -0.000002692 -0.000000001 7 7 0.000005190 -0.000002123 0.000000366 8 7 -0.000001191 0.000000818 -0.000000196 9 7 -0.000003136 -0.000005867 -0.000002529 10 6 0.000004626 -0.000002966 -0.000000229 11 6 0.000004600 -0.000000761 0.000001026 12 6 0.000002210 0.000000390 0.000000577 13 6 0.000000275 0.000000877 -0.000000021 14 6 -0.000000742 0.000002330 0.000000655 15 6 -0.000002635 0.000002587 0.000000263 16 6 -0.000000672 0.000002201 0.000000456 17 6 -0.000000488 0.000002577 0.000000733 18 6 -0.000001007 0.000000901 0.000000283 19 6 -0.000002662 -0.000004773 -0.000001989 20 6 -0.000001352 -0.000000533 -0.000000426 21 6 -0.000000976 -0.000000526 -0.000000332 22 6 -0.000001428 -0.000001866 -0.000000903 23 6 -0.000002372 -0.000003260 -0.000001542 24 6 -0.000002709 -0.000003339 -0.000001616 25 6 -0.000002280 -0.000001930 -0.000001075 26 6 0.000000320 0.000000991 0.000000100 27 6 -0.000000911 -0.000000087 0.000000134 28 6 -0.000000442 -0.000000180 0.000000166 29 6 0.000000395 0.000001391 0.000000262 30 6 0.000001121 0.000002439 0.000001308 31 6 0.000001495 0.000001858 0.000001320 32 1 0.000004658 -0.000004623 -0.000000510 33 1 0.000005004 0.000000683 0.000001267 34 1 -0.000000841 -0.000000856 -0.000000431 35 1 0.000000083 0.000003396 0.000001154 36 1 -0.000000220 0.000003037 0.000000933 37 1 -0.000000293 0.000000576 0.000000119 38 1 -0.000001074 -0.000001864 -0.000000831 39 1 -0.000003409 -0.000004421 -0.000002094 40 1 -0.000002624 -0.000001942 -0.000001168 41 1 -0.000001311 -0.000001227 -0.000000747 42 1 0.000000436 0.000001440 0.000000436 43 1 0.000002082 0.000003456 0.000001458 44 1 0.000002980 0.000001620 0.000001120 45 1 0.000002116 0.000000016 0.000000403 46 1 -0.000003409 0.000001407 -0.000000256 47 1 -0.000003339 0.000003668 0.000000486 48 1 -0.000002717 0.000002726 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000079 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= 2.27D-11 DEPred=-3.74D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.10545477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60095 0.39905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 -0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 -0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 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-3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000015 0.000004 NO Predicted change in Energy=-1.309187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901556 8.100709 6.703123 2 9 0 -1.707148 11.025971 3.033186 3 9 0 2.316919 9.183280 -0.078959 4 8 0 1.179271 8.317551 4.484324 5 7 0 1.080561 11.284229 4.983511 6 7 0 2.361949 11.070317 5.345146 7 7 0 2.167746 13.017921 4.215783 8 7 0 -0.478476 7.325596 6.511440 9 7 0 3.572280 4.011899 12.032574 10 6 0 2.969795 12.137028 4.863605 11 6 0 0.986138 12.441978 4.309044 12 6 0 0.046431 10.312776 5.238647 13 6 0 0.063906 9.133637 4.236212 14 6 0 -1.255961 8.316073 4.393502 15 6 0 -1.256751 7.085931 3.485362 16 6 0 -1.425135 7.892695 5.822012 17 6 0 -2.169903 7.374477 8.070364 18 6 0 -0.876116 7.028292 7.795050 19 6 0 2.818152 4.523513 11.316119 20 6 0 0.069869 6.386679 8.713198 21 6 0 -0.204437 6.282073 10.080703 22 6 0 0.690313 5.670426 10.936741 23 6 0 1.888759 5.153176 10.434656 24 6 0 2.176250 5.255883 9.071120 25 6 0 1.271752 5.867243 8.223106 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219475 9.178812 1.991256 28 6 0 1.313099 9.636221 0.689995 29 6 0 0.414744 10.538059 0.151301 30 6 0 -0.614917 11.000256 0.959057 31 6 0 -0.705589 10.541002 2.257554 32 1 0 4.028909 12.287466 4.991177 33 1 0 0.050755 12.814638 3.926023 34 1 0 1.005184 7.864201 5.326182 35 1 0 -2.084650 8.969938 4.122699 36 1 0 -2.727072 7.230758 8.979687 37 1 0 -1.118447 6.693164 10.485085 38 1 0 0.472216 5.595971 11.992052 39 1 0 3.102176 4.855628 8.684515 40 1 0 1.487677 5.941748 7.167859 41 1 0 1.940036 8.476322 2.378078 42 1 0 0.523897 10.870655 -0.869996 43 1 0 -1.342566 11.711118 0.596720 44 1 0 -0.908182 10.830494 5.204892 45 1 0 0.196274 9.918742 6.241035 46 1 0 -0.403618 6.452334 3.719990 47 1 0 -2.170069 6.510793 3.625977 48 1 0 -1.192569 7.383736 2.440347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842747 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650079 4.215774 4.781975 0.000000 5 N 5.380439 3.412006 5.618822 3.010001 0.000000 6 N 6.194123 4.680243 5.743157 3.117284 1.348515 7 N 7.487566 4.514554 5.759473 4.810683 2.185650 8 N 2.551247 5.225003 7.395849 2.800232 4.520613 9 N 9.329093 12.572134 13.229072 9.013391 10.429992 10 C 7.358563 5.143800 5.794808 4.235355 2.076258 11 C 6.300190 3.299496 5.625358 4.132665 1.343207 12 C 3.965924 2.906500 5.891333 2.415212 1.441611 13 C 3.993314 2.857416 4.868185 1.404135 2.493409 14 C 2.844065 3.065546 5.789683 2.436925 3.823270 15 C 3.753550 3.991395 5.465746 2.906720 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299314 17 C 1.712331 6.238647 9.477068 4.996603 5.948138 18 C 2.538659 6.272750 8.765812 4.104596 5.463180 19 C 8.172584 11.461557 12.321220 7.984615 9.424884 20 C 3.975885 7.546081 9.495906 4.779373 6.238434 21 C 4.689343 8.627294 10.862457 6.113696 7.256318 22 C 6.060637 9.843569 11.676114 6.991426 8.191949 23 C 6.749771 10.109502 11.267704 6.776658 8.243663 24 C 6.283674 9.210393 9.958322 5.604148 7.365463 25 C 4.971440 7.900734 9.000709 4.471136 6.314687 26 C 5.202097 2.364523 3.614915 2.348164 2.873065 27 C 6.351919 3.614240 2.343116 2.637949 3.661375 28 C 7.501921 4.067412 1.343168 4.019171 4.604811 29 C 7.737240 3.611890 2.346640 4.928514 4.934606 30 C 6.828644 2.344278 3.602020 4.779490 4.376245 31 C 5.526335 1.356436 4.054412 3.668096 3.342687 32 H 8.275931 6.190917 6.186530 4.912999 3.114370 33 H 6.216876 2.662088 5.861922 4.670014 2.126249 34 H 4.149038 4.755141 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014412 36 H 2.443360 7.127746 10.550510 6.053835 6.848221 37 H 4.411791 8.640057 11.384263 6.627766 7.495388 38 H 6.754911 10.700271 12.727176 8.017038 9.046878 39 H 7.106424 9.650920 9.805288 5.772702 7.688386 40 H 4.913497 7.290524 7.981950 3.597348 5.786123 41 H 6.502931 4.497981 2.584349 2.245049 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263171 2.557091 4.498704 5.743642 5.029684 44 H 3.697290 2.322254 6.405753 3.345378 2.051825 45 H 3.621508 3.890921 6.706740 2.572183 2.056182 46 H 4.225626 4.805106 5.412153 2.562963 5.210229 47 H 3.540018 4.577393 6.403265 3.901181 5.932553 48 H 4.648219 3.725872 4.679932 3.267334 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842643 6.683943 0.000000 9 N 9.798360 12.007638 7.607374 0.000000 10 C 1.318799 1.356072 6.144576 10.852411 0.000000 11 C 2.201776 1.317803 5.759601 11.722085 2.082169 12 C 2.438614 3.586647 3.289191 9.914137 3.466210 13 C 3.203352 4.417490 2.956325 9.966151 4.225892 14 C 4.645510 5.818997 2.463978 10.009658 5.716442 15 C 5.694657 6.888338 3.133736 10.287082 6.728806 16 C 4.966557 6.461943 1.301183 8.865992 6.184522 17 C 6.451645 8.094532 2.300774 7.744592 7.705952 18 C 5.729316 7.612615 1.376286 6.844229 7.034457 19 C 8.872501 11.090211 6.465630 1.159209 9.981159 20 C 6.207565 8.282584 2.455603 5.378171 7.503029 21 C 7.206879 9.241006 3.728764 4.819448 8.460163 22 C 7.951045 10.066766 4.867129 3.501042 9.159474 23 C 7.819180 10.030276 5.070980 2.586522 8.998858 24 C 6.908329 9.155524 4.228859 3.502371 8.104508 25 C 6.045094 8.245826 2.849543 4.821491 7.312989 26 C 3.636340 4.166632 4.412749 11.318214 4.269692 27 C 4.016419 4.537235 5.171992 11.535196 4.479403 28 C 4.982685 4.959586 6.514442 12.860443 5.139815 29 C 5.572337 5.073731 7.181165 13.918529 5.593818 30 C 5.301360 4.735023 6.659632 13.747456 5.421061 31 C 4.384426 4.269173 5.337224 12.509211 4.779879 32 H 2.094159 2.144465 6.873709 10.875421 1.077325 33 H 3.224622 2.146377 6.090489 12.474194 3.139906 34 H 3.481430 5.398645 1.973874 8.148982 4.725540 35 H 5.067367 5.871772 3.315077 10.915545 6.010559 36 H 7.338272 8.952390 3.340273 7.704739 8.571342 37 H 7.595498 9.492406 4.074235 5.620216 8.828953 38 H 8.815946 10.882579 5.825163 3.481570 9.991900 39 H 7.093778 9.352313 4.862517 3.484591 8.224090 40 H 5.512608 7.697368 2.492324 5.633413 6.774049 41 H 3.963624 4.904603 4.925246 10.761253 4.543018 42 H 6.484311 5.760046 8.249714 14.926871 6.360840 43 H 6.056535 5.208420 7.413729 14.635998 6.081461 44 H 3.281912 3.901860 3.765106 10.638845 4.106363 45 H 2.611300 4.194432 2.693105 8.934771 3.809268 46 H 5.622745 7.068569 2.925813 9.532185 6.708466 47 H 6.654622 7.842654 3.442570 10.482839 7.720391 48 H 5.887557 6.796170 4.133655 11.228708 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435249 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864831 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891818 2.504385 1.499503 2.477731 17 C 7.056039 4.643744 4.773393 3.903999 4.683946 18 C 6.702852 4.263112 4.240454 3.656937 4.326848 19 C 10.731145 8.839326 8.886181 8.882823 9.191931 20 C 7.543392 5.242832 5.252544 4.913263 5.438671 21 C 8.524902 6.305157 6.508572 6.130833 6.726966 22 C 9.479863 7.377959 7.568574 7.321298 7.830566 23 C 9.563707 7.550772 7.589129 7.509243 7.869083 24 C 8.702511 6.692993 6.547925 6.559341 6.807002 25 C 7.656932 5.492830 5.293728 5.201151 5.506792 26 C 3.283844 2.527462 1.516873 2.516005 3.004834 27 C 4.009344 3.634206 2.525313 3.555684 3.569901 28 C 4.590935 4.769948 3.793247 4.696683 4.574078 29 C 4.608495 5.105634 4.333819 5.071958 5.082032 30 C 3.983007 4.384620 3.832076 4.405813 4.702777 31 C 3.268678 3.082942 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122290 6.637697 7.567143 33 H 1.077275 2.825299 3.694070 4.707773 5.892524 34 H 4.689454 2.631044 1.919768 2.487339 3.018389 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922099 5.584491 5.823321 4.937121 5.689502 37 H 8.696070 6.479479 6.811923 6.305563 7.012098 38 H 10.303423 8.248516 8.534334 8.253696 8.807558 39 H 9.009721 7.140872 6.878943 7.027150 7.141827 40 H 7.118803 4.990484 4.561780 4.567496 4.733056 41 H 4.512757 3.891164 2.721137 3.781800 3.657693 42 H 5.431866 6.152618 5.413148 6.115406 6.038541 43 H 4.442788 5.043031 4.676267 5.094054 5.453803 44 H 2.643459 1.086488 2.182342 2.664885 4.135218 45 H 3.274629 1.087427 2.157134 2.844453 4.210681 46 H 6.176912 4.172754 2.770281 2.157229 1.088271 47 H 6.753309 4.687072 3.498906 2.164192 1.088442 48 H 5.815892 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708751 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760329 2.478832 3.709945 1.398044 26 C 3.835225 6.192199 5.724855 10.265300 6.738287 27 C 4.829363 7.190206 6.534543 10.544224 7.368995 28 C 6.072512 8.468568 7.878817 11.887787 8.745109 29 C 6.522275 8.910680 8.509506 12.907530 9.521501 30 C 5.827668 8.132339 7.910469 12.688692 9.048797 31 C 4.498514 6.779370 6.559883 11.431733 7.715897 32 H 7.053432 8.487881 7.718801 10.087110 8.021641 33 H 5.477093 7.190427 7.022127 11.446168 8.014740 34 H 2.480546 4.225109 3.214552 7.094110 3.811792 35 H 2.117327 4.258735 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157455 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030524 2.676091 4.581443 2.143879 41 H 4.850328 7.106883 6.274638 9.812460 6.928049 42 H 7.579573 9.970449 9.581587 13.930226 10.590079 43 H 6.472314 8.680225 8.600139 13.560191 9.809273 44 H 3.046102 4.663359 4.600726 9.539952 5.745631 45 H 2.628577 3.926643 3.452490 7.857431 4.313124 46 H 2.745294 4.784963 4.142596 8.473567 5.016037 47 H 2.699472 4.527530 4.395826 9.379228 5.559905 48 H 3.427649 5.714224 5.375809 10.151162 6.475841 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055593 9.005372 7.893694 6.682500 27 C 8.709637 9.623434 9.377883 8.150415 7.057279 28 C 10.086557 11.005053 10.741858 9.496086 8.423460 29 C 10.820806 11.836195 11.701158 10.515107 9.365097 30 C 10.277848 11.387049 11.412437 10.324438 9.092511 31 C 8.921395 10.049842 10.130365 9.091873 7.832095 32 H 8.938078 9.501640 9.225497 8.337952 7.698477 33 H 8.978843 10.029904 10.219519 9.387467 8.259665 34 H 5.154783 6.032426 5.850374 4.711612 3.528608 35 H 6.801296 8.063396 8.378332 7.512413 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384477 2.137042 1.079687 41 H 8.291195 9.093161 8.715181 7.431274 6.435701 42 H 11.895518 12.902291 12.741568 11.536105 10.405668 43 H 10.987075 12.146547 12.256960 11.219073 9.957274 44 H 6.704992 7.876267 8.210070 7.452364 6.204482 45 H 5.303676 6.351529 6.569748 5.802753 4.636799 46 H 6.366108 7.340951 7.213151 6.059852 4.840171 47 H 6.751260 7.895269 8.042097 7.079186 5.778744 48 H 7.782358 8.869576 8.853189 7.735880 6.466292 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153519 5.153269 5.736278 6.288642 6.283313 33 H 3.376219 4.281175 4.708261 4.423101 3.540902 34 H 3.182158 3.591079 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036203 36 H 7.235173 8.258832 9.530385 9.937286 9.110479 37 H 8.322762 9.153658 10.512745 11.131981 10.466604 38 H 10.034772 10.649463 12.031924 12.830858 12.333496 39 H 8.112817 8.187442 9.485105 10.598494 10.547793 40 H 5.856740 6.111279 7.459378 8.456320 8.280013 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193141 5.171525 5.232058 4.259335 45 H 3.444132 4.433402 5.669317 6.125043 5.452247 46 H 3.359964 3.613396 4.718594 5.486202 5.324565 47 H 3.996693 4.612986 5.524559 5.913840 5.448508 48 H 2.664249 3.040054 3.796814 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739190 0.000000 33 H 2.919806 4.151888 0.000000 34 H 4.416841 5.368465 5.232419 0.000000 35 H 2.801574 7.009697 4.402313 3.495439 0.000000 36 H 7.760875 9.333905 8.027177 5.261092 5.198826 37 H 9.092226 9.379473 9.047695 5.700476 6.826214 38 H 10.981848 10.316899 10.832710 7.061356 8.935766 39 H 9.387672 8.350557 9.762185 4.972654 8.039955 40 H 7.076343 7.173837 7.733748 2.705623 5.586094 41 H 3.358089 5.071143 4.978604 3.152769 4.414233 42 H 3.376667 6.974655 5.196607 6.903841 5.945103 43 H 2.129151 6.963920 3.774038 6.532879 4.527393 44 H 2.968442 5.152021 2.547920 3.531936 2.452934 45 H 4.131426 4.675691 3.710346 2.390070 3.254257 46 H 4.352828 7.437203 6.381835 2.560848 3.053911 47 H 4.501096 8.582602 6.690333 3.847680 2.510263 48 H 3.199826 7.603757 5.766089 3.659098 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942899 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180133 8.846329 10.142948 7.364180 5.437894 42 H 10.992448 12.210102 13.901698 11.580878 9.477874 43 H 9.605448 11.090981 13.059175 11.496344 9.191070 44 H 5.524087 6.711345 8.681662 7.993108 5.787332 45 H 4.824047 5.490429 7.199770 6.328506 4.282897 46 H 5.802482 6.807019 8.362264 6.283835 3.965538 47 H 5.430545 6.941652 8.820985 7.491659 5.123265 48 H 6.718710 8.074664 9.859141 7.989105 5.622491 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181938 6.118736 1.767684 0.000000 46 H 3.374903 6.438153 6.187993 4.650570 4.327994 47 H 4.723719 6.817596 6.074911 4.769187 4.904307 48 H 3.318258 5.105216 4.706134 4.427609 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190050348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791623282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000001 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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2370 1182. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000132 0.000003805 0.000001190 2 9 0.000002159 0.000003292 0.000001521 3 9 -0.000001437 -0.000001090 -0.000000615 4 8 -0.000000657 -0.000000825 -0.000000432 5 7 0.000003596 -0.000000847 0.000000316 6 7 0.000003311 -0.000002542 -0.000000109 7 7 0.000005338 -0.000002009 0.000000395 8 7 -0.000001130 0.000000733 0.000000139 9 7 -0.000003116 -0.000005862 -0.000002499 10 6 0.000004311 -0.000003398 -0.000000097 11 6 0.000004438 -0.000000359 0.000000831 12 6 0.000002133 0.000000353 0.000000591 13 6 0.000000333 0.000000603 0.000000321 14 6 -0.000000740 0.000002278 0.000000604 15 6 -0.000002623 0.000002573 0.000000285 16 6 -0.000000536 0.000002160 0.000000622 17 6 -0.000000347 0.000002522 0.000000699 18 6 -0.000000933 0.000000955 0.000000033 19 6 -0.000002717 -0.000004750 -0.000002051 20 6 -0.000001408 -0.000000505 -0.000000475 21 6 -0.000001010 -0.000000517 -0.000000432 22 6 -0.000001405 -0.000001901 -0.000000894 23 6 -0.000002299 -0.000003285 -0.000001553 24 6 -0.000002699 -0.000003314 -0.000001562 25 6 -0.000002352 -0.000001876 -0.000001057 26 6 0.000000377 0.000000824 0.000000430 27 6 -0.000000450 -0.000000257 -0.000000365 28 6 -0.000000616 0.000000036 -0.000000037 29 6 0.000000436 0.000001251 0.000000519 30 6 0.000001444 0.000002387 0.000000867 31 6 0.000001185 0.000002299 0.000000948 32 1 0.000004630 -0.000004621 -0.000000549 33 1 0.000004804 0.000000763 0.000001207 34 1 -0.000000921 -0.000000827 -0.000000421 35 1 -0.000000005 0.000003508 0.000001090 36 1 -0.000000229 0.000003044 0.000000898 37 1 -0.000000303 0.000000532 0.000000119 38 1 -0.000001094 -0.000001895 -0.000000815 39 1 -0.000003397 -0.000004385 -0.000002088 40 1 -0.000002612 -0.000001921 -0.000001134 41 1 -0.000001317 -0.000001268 -0.000000679 42 1 0.000000408 0.000001404 0.000000588 43 1 0.000002118 0.000003417 0.000001532 44 1 0.000002796 0.000001690 0.000001097 45 1 0.000002115 -0.000000032 0.000000439 46 1 -0.000003375 0.000001404 -0.000000232 47 1 -0.000003355 0.000003681 0.000000500 48 1 -0.000002717 0.000002771 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000041 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= -1.73D-11 DEPred=-1.31D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.70159922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 -0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 -0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14806 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92934 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 -0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 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-0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.837780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901575 8.100661 6.703103 2 9 0 -1.707131 11.025991 3.033211 3 9 0 2.316893 9.183279 -0.078978 4 8 0 1.179263 8.317521 4.484304 5 7 0 1.080588 11.284205 4.983508 6 7 0 2.361984 11.070270 5.345102 7 7 0 2.167769 13.017903 4.215789 8 7 0 -0.478476 7.325600 6.511441 9 7 0 3.572292 4.011967 12.032608 10 6 0 2.969827 12.136985 4.863566 11 6 0 0.986157 12.441972 4.309073 12 6 0 0.046454 10.312756 5.238651 13 6 0 0.063908 9.133624 4.236207 14 6 0 -1.255968 8.316075 4.393501 15 6 0 -1.256781 7.085941 3.485350 16 6 0 -1.425139 7.892687 5.822008 17 6 0 -2.169921 7.374435 8.070347 18 6 0 -0.876124 7.028278 7.795044 19 6 0 2.818161 4.523566 11.316146 20 6 0 0.069865 6.386681 8.713199 21 6 0 -0.204471 6.282029 10.080695 22 6 0 0.690283 5.670399 10.936741 23 6 0 1.888763 5.153211 10.434674 24 6 0 2.176284 5.255963 9.071148 25 6 0 1.271781 5.867306 8.223126 26 6 0 0.189269 9.631601 2.808899 27 6 0 1.219461 9.178804 1.991244 28 6 0 1.313083 9.636225 0.689987 29 6 0 0.414735 10.538079 0.151306 30 6 0 -0.614914 11.000282 0.959074 31 6 0 -0.705583 10.541017 2.257568 32 1 0 4.028947 12.287408 4.991109 33 1 0 0.050767 12.814650 3.926087 34 1 0 1.005182 7.864179 5.326167 35 1 0 -2.084650 8.969952 4.122709 36 1 0 -2.727096 7.230701 8.979664 37 1 0 -1.118509 6.693070 10.485065 38 1 0 0.472162 5.595909 11.992044 39 1 0 3.102236 4.855756 8.684556 40 1 0 1.487731 5.941845 7.167886 41 1 0 1.940017 8.476301 2.378054 42 1 0 0.523886 10.870682 -0.869988 43 1 0 -1.342557 11.711156 0.596748 44 1 0 -0.908156 10.830481 5.204910 45 1 0 0.196306 9.918715 6.241035 46 1 0 -0.403653 6.452331 3.719963 47 1 0 -2.170104 6.510812 3.625968 48 1 0 -1.192605 7.383755 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380482 3.411995 5.618816 3.010008 0.000000 6 N 6.194175 4.680224 5.743118 3.117278 1.348515 7 N 7.487606 4.514538 5.759479 4.810699 2.185649 8 N 2.551247 5.224994 7.395855 2.800231 4.520598 9 N 9.329093 12.572111 13.229097 9.013394 10.429949 10 C 7.358612 5.143777 5.794777 4.235358 2.076257 11 C 6.300224 3.299488 5.625383 4.132685 1.343207 12 C 3.965963 2.906498 5.891331 2.415214 1.441612 13 C 3.993330 2.857416 4.868185 1.404135 2.493410 14 C 2.844062 3.065547 5.789684 2.436924 3.823270 15 C 3.753524 3.991396 5.465748 2.906719 5.033209 16 C 1.731891 4.204105 7.105636 2.958521 4.299319 17 C 1.712331 6.238652 9.477073 4.996614 5.948167 18 C 2.538659 6.272746 8.765821 4.104603 5.463183 19 C 8.172585 11.461536 12.321243 7.984619 9.424845 20 C 3.975885 7.546071 9.495919 4.779379 6.238421 21 C 4.689341 8.627294 10.862481 6.113718 7.256339 22 C 6.060636 9.843564 11.676140 6.991445 8.191956 23 C 6.749772 10.109484 11.267725 6.776662 8.243631 24 C 6.283677 9.210365 9.958332 5.604135 7.365396 25 C 4.971443 7.900707 9.000715 4.471119 6.314624 26 C 5.202108 2.364524 3.614915 2.348164 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604803 29 C 7.737246 3.611890 2.346640 4.928514 4.934596 30 C 6.828652 2.344278 3.602020 4.779490 4.376232 31 C 5.526346 1.356436 4.054412 3.668096 3.342676 32 H 8.275984 6.190891 6.186480 4.912998 3.114369 33 H 6.216899 2.662092 5.861973 4.670040 2.126249 34 H 4.149051 4.755139 5.716310 0.971883 3.437976 35 H 2.842792 2.357292 6.088782 3.348067 4.014408 36 H 2.443359 7.127753 10.550516 6.053849 6.848256 37 H 4.411788 8.640071 11.384294 6.627800 7.495444 38 H 6.754908 10.700271 12.727208 8.017065 9.046904 39 H 7.106427 9.650882 9.805292 5.772673 7.688288 40 H 4.913503 7.290488 7.981944 3.597304 5.786024 41 H 6.502936 4.497981 2.584348 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263181 2.557091 4.498704 5.743642 5.029670 44 H 3.697327 2.322254 6.405754 3.345379 2.051825 45 H 3.621560 3.890921 6.706736 2.572183 2.056184 46 H 4.225604 4.805106 5.412153 2.562962 5.210232 47 H 3.539976 4.577395 6.403268 3.901180 5.932554 48 H 4.648194 3.725871 4.679937 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842635 6.683931 0.000000 9 N 9.798328 12.007590 7.607376 0.000000 10 C 1.318799 1.356072 6.144567 10.852375 0.000000 11 C 2.201777 1.317803 5.759586 11.722033 2.082169 12 C 2.438614 3.586648 3.289171 9.914098 3.466210 13 C 3.203342 4.417495 2.956319 9.966143 4.225887 14 C 4.645504 5.818998 2.463981 10.009665 5.716437 15 C 5.694648 6.888342 3.133755 10.287122 6.728799 16 C 4.966566 6.461948 1.301183 8.865995 6.184530 17 C 6.451692 8.094560 2.300774 7.744592 7.705994 18 C 5.729334 7.612619 1.376286 6.844230 7.034472 19 C 8.872474 11.090168 6.465632 1.159209 9.981129 20 C 6.207568 8.282573 2.455603 5.378172 7.503030 21 C 7.206926 9.241031 3.728766 4.819448 8.460208 22 C 7.951077 10.066776 4.867132 3.501042 9.159504 23 C 7.819161 10.030242 5.070982 2.586523 8.998836 24 C 6.908261 9.155452 4.228859 3.502372 8.104438 25 C 6.045031 8.245762 2.849542 4.821492 7.312925 26 C 3.636314 4.166634 4.412747 11.318213 4.269673 27 C 4.016387 4.537242 5.171996 11.535208 4.479380 28 C 4.982647 4.959588 6.514446 12.860457 5.139783 29 C 5.572299 5.073724 7.181167 13.918536 5.593781 30 C 5.301326 4.735009 6.659630 13.747450 5.421026 31 C 4.384397 4.269162 5.337220 12.509201 4.779852 32 H 2.094159 2.144465 6.873704 10.875393 1.077325 33 H 3.224622 2.146377 6.090469 12.474135 3.139906 34 H 3.481421 5.398650 1.973875 8.148984 4.725537 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338328 8.952425 3.340273 7.704739 8.571395 37 H 7.595587 9.492469 4.074240 5.620215 8.829041 38 H 8.816002 10.882611 5.825166 3.481569 9.991957 39 H 7.093667 9.352206 4.862516 3.484592 8.223976 40 H 5.512495 7.697267 2.492322 5.633413 6.773939 41 H 3.963597 4.904619 4.925253 10.761274 4.543004 42 H 6.484271 5.760037 8.249716 14.926879 6.360801 43 H 6.056502 5.208400 7.413725 14.635988 6.081424 44 H 3.281915 3.901856 3.765081 10.638797 4.106363 45 H 2.611309 4.194431 2.693083 8.934723 3.809273 46 H 5.622738 7.068577 2.925841 9.532239 6.708463 47 H 6.654615 7.842656 3.442592 10.482888 7.720386 48 H 5.887542 6.796173 4.133672 11.228751 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435260 1.547756 0.000000 14 C 4.696517 2.529291 1.560513 0.000000 15 C 5.864841 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477732 17 C 7.056057 4.643765 4.773403 3.903998 4.683936 18 C 6.702848 4.263109 4.240456 3.656939 4.326857 19 C 10.731098 8.839289 8.886174 8.882830 9.191968 20 C 7.543372 5.242814 5.252542 4.913267 5.438691 21 C 8.524911 6.305166 6.508584 6.130838 6.726976 22 C 9.479859 7.377956 7.568582 7.321304 7.830584 23 C 9.563667 7.550740 7.589123 7.509249 7.869117 24 C 8.702441 6.692934 6.547904 6.559346 6.807047 25 C 7.656868 5.492773 5.293706 5.201155 5.506834 26 C 3.283860 2.527461 1.516873 2.516005 3.004835 27 C 4.009367 3.634205 2.525313 3.555684 3.569903 28 C 4.590957 4.769946 3.793247 4.696684 4.574080 29 C 4.608509 5.105632 4.333819 5.071959 5.082034 30 C 3.983013 4.384618 3.832076 4.405815 4.702779 31 C 3.268683 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122281 6.637691 7.567132 33 H 1.077275 2.825299 3.694089 4.707781 5.892541 34 H 4.689460 2.631036 1.919766 2.487343 3.018400 35 H 4.638912 2.755005 2.157771 1.089770 2.154319 36 H 7.922121 5.584516 5.823333 4.937119 5.689488 37 H 8.696112 6.479517 6.811949 6.305569 7.012096 38 H 10.303437 8.248527 8.534349 8.253702 8.807570 39 H 9.009623 7.140793 6.878910 7.027155 7.141884 40 H 7.118710 4.990400 4.561740 4.567501 4.733114 41 H 4.512785 3.891165 2.721138 3.781801 3.657694 42 H 5.431879 6.152616 5.413148 6.115407 6.038543 43 H 4.442787 5.043028 4.676267 5.094056 5.453805 44 H 2.643453 1.086488 2.182342 2.664882 4.135216 45 H 3.274624 1.087427 2.157135 2.844457 4.210685 46 H 6.176926 4.172755 2.770280 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685023 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709946 1.398044 26 C 3.835226 6.192206 5.724858 10.265298 6.738288 27 C 4.829365 7.190213 6.534550 10.544234 7.369004 28 C 6.072514 8.468574 7.878824 11.887800 8.745117 29 C 6.522277 8.910685 8.509510 12.907535 9.521505 30 C 5.827670 8.132344 7.910470 12.688687 9.048795 31 C 4.498516 6.779375 6.559883 11.431724 7.715893 32 H 7.053441 8.487932 7.718823 10.087087 8.021650 33 H 5.477092 7.190430 7.022112 11.446113 8.014711 34 H 2.480551 4.225122 3.214560 7.094112 3.811798 35 H 2.117326 4.258731 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720402 2.721641 4.571085 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875086 4.619354 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581443 2.143879 41 H 4.850330 7.106892 6.274648 9.812479 6.928063 42 H 7.579575 9.970453 9.581591 13.930234 10.590084 43 H 6.472315 8.680229 8.600138 13.560181 9.809269 44 H 3.046099 4.663372 4.600714 9.539906 5.745605 45 H 2.628585 3.926675 3.452489 7.857385 4.313102 46 H 2.745296 4.784958 4.142611 8.473618 5.016067 47 H 2.699471 4.527511 4.395834 9.379274 5.559927 48 H 3.427649 5.714214 5.375817 10.151202 6.475862 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005371 7.893681 6.682485 27 C 8.709657 9.623454 9.377893 8.150413 7.057274 28 C 10.086576 11.005073 10.741869 9.496087 8.423458 29 C 10.820820 11.836209 11.701163 10.515103 9.365091 30 C 10.277857 11.387055 11.412433 10.324424 9.092498 31 C 8.921402 10.049846 10.130358 9.091855 7.832077 32 H 8.938137 9.501685 9.225484 8.337883 7.698416 33 H 8.978835 10.029884 10.219471 9.387397 8.259601 34 H 5.154803 6.032443 5.850377 4.711598 3.528590 35 H 6.801294 8.063395 8.378331 7.512411 6.140478 36 H 2.911338 4.235938 5.266799 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291221 9.093187 8.715199 7.431279 6.435703 42 H 11.895533 12.902305 12.741576 11.536103 10.405664 43 H 10.987080 12.146549 12.256952 11.219056 9.957258 44 H 6.704989 7.876252 8.210029 7.452303 6.204423 45 H 5.303687 6.351524 6.569707 5.802681 4.636728 46 H 6.366128 7.340980 7.213198 6.059913 4.840228 47 H 6.751264 7.895284 8.042137 7.079246 5.778801 48 H 7.782370 8.869596 8.853224 7.735927 6.466333 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153492 5.153234 5.736231 6.288591 6.283267 33 H 3.376254 4.281220 4.708309 4.423146 3.540936 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937502 4.875664 4.947524 4.036205 36 H 7.235181 8.258840 9.530391 9.937291 9.110484 37 H 8.322787 9.153687 10.512772 11.132004 10.466623 38 H 10.034789 10.649489 12.031949 12.830878 12.333508 39 H 8.112793 8.187430 9.485098 10.598482 10.547771 40 H 5.856711 6.111260 7.459365 8.456304 8.279990 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171526 5.232060 4.259337 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996695 4.612988 5.524562 5.913844 5.448511 48 H 2.664250 3.040058 3.796817 4.215800 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739155 0.000000 33 H 2.919834 4.151888 0.000000 34 H 4.416840 5.368461 5.232427 0.000000 35 H 2.801575 7.009687 4.402314 3.495441 0.000000 36 H 7.760881 9.333969 8.027181 5.261106 5.198821 37 H 9.092245 9.379578 9.047715 5.700508 6.826214 38 H 10.981858 10.316975 10.832703 7.061379 8.935765 39 H 9.387644 8.350437 9.762094 4.972627 8.039953 40 H 7.076314 7.173723 7.733665 2.705577 5.586093 41 H 3.358090 5.071117 4.978649 3.152774 4.414234 42 H 3.376667 6.974598 5.196652 6.903843 5.945104 43 H 2.129151 6.963873 3.774063 6.532880 4.527395 44 H 2.968443 5.152022 2.547910 3.531928 2.452931 45 H 4.131425 4.675699 3.710337 2.390059 3.254261 46 H 4.352828 7.437195 6.381856 2.560863 3.053911 47 H 4.501099 8.582593 6.690345 3.847690 2.510264 48 H 3.199827 7.603740 5.766112 3.659110 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688521 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942019 2.467085 0.000000 41 H 8.180142 8.846363 10.142982 7.364175 5.437879 42 H 10.992451 12.210124 13.901718 11.580869 9.477861 43 H 9.605452 11.090997 13.059182 11.496318 9.191046 44 H 5.524104 6.711368 8.681660 7.993029 5.787254 45 H 4.824084 5.490476 7.199782 6.328410 4.282794 46 H 5.802474 6.807024 8.362286 6.283907 3.965614 47 H 5.430520 6.941634 8.820989 7.491735 5.123345 48 H 6.718697 8.074663 9.859156 7.989162 5.622546 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711630 0.000000 45 H 4.477020 7.181935 6.118735 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650569 4.327998 47 H 4.723720 6.817600 6.074914 4.769184 4.904312 48 H 3.318261 5.105218 4.706135 4.427606 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190546324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792119296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000019 -0.000019 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2549 485. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000071 0.000004030 0.000001318 2 9 0.000002247 0.000003234 0.000001487 3 9 -0.000001513 -0.000001070 -0.000000584 4 8 -0.000000554 -0.000000838 -0.000000360 5 7 0.000002822 -0.000000948 0.000000831 6 7 0.000003258 -0.000002710 -0.000000462 7 7 0.000005120 -0.000002112 0.000000649 8 7 -0.000001010 0.000000805 -0.000000058 9 7 -0.000003065 -0.000005923 -0.000002516 10 6 0.000004474 -0.000002811 -0.000000137 11 6 0.000004864 -0.000000875 0.000000251 12 6 0.000002308 0.000000687 0.000000664 13 6 0.000000168 0.000000675 0.000000377 14 6 -0.000000566 0.000002448 0.000000569 15 6 -0.000002751 0.000002509 0.000000205 16 6 -0.000000959 0.000002069 0.000000538 17 6 -0.000000454 0.000002428 0.000000744 18 6 -0.000001005 0.000001030 0.000000180 19 6 -0.000002865 -0.000004626 -0.000002077 20 6 -0.000001479 -0.000000493 -0.000000449 21 6 -0.000000956 -0.000000513 -0.000000218 22 6 -0.000001591 -0.000001811 -0.000000877 23 6 -0.000002156 -0.000003378 -0.000001453 24 6 -0.000002800 -0.000003260 -0.000001765 25 6 -0.000002122 -0.000002044 -0.000001127 26 6 0.000000361 0.000000904 0.000000282 27 6 -0.000000662 -0.000000267 -0.000000004 28 6 -0.000000350 -0.000000031 -0.000000421 29 6 0.000000426 0.000001285 0.000000541 30 6 0.000001242 0.000002418 0.000001221 31 6 0.000001306 0.000002119 0.000000806 32 1 0.000004657 -0.000004662 -0.000000489 33 1 0.000004978 0.000000854 0.000001288 34 1 -0.000000912 -0.000000820 -0.000000498 35 1 0.000000036 0.000003397 0.000001097 36 1 -0.000000223 0.000002948 0.000000917 37 1 -0.000000269 0.000000560 0.000000116 38 1 -0.000001095 -0.000001871 -0.000000808 39 1 -0.000003359 -0.000004422 -0.000002109 40 1 -0.000002613 -0.000001943 -0.000001150 41 1 -0.000001339 -0.000001236 -0.000000621 42 1 0.000000458 0.000001408 0.000000496 43 1 0.000002098 0.000003429 0.000001515 44 1 0.000002934 0.000001619 0.000001151 45 1 0.000002112 -0.000000071 0.000000383 46 1 -0.000003336 0.000001418 -0.000000238 47 1 -0.000003277 0.000003751 0.000000511 48 1 -0.000002660 0.000002709 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000002045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000067 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= 2.55D-11 DEPred=-1.84D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-7.52420489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39373 0.60627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60839 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.789939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901563 8.100691 6.703116 2 9 0 -1.707141 11.025979 3.033196 3 9 0 2.316909 9.183279 -0.078966 4 8 0 1.179268 8.317540 4.484317 5 7 0 1.080572 11.284220 4.983509 6 7 0 2.361963 11.070299 5.345128 7 7 0 2.167755 13.017914 4.215784 8 7 0 -0.478476 7.325598 6.511440 9 7 0 3.572285 4.011925 12.032587 10 6 0 2.969808 12.137011 4.863589 11 6 0 0.986145 12.441975 4.309054 12 6 0 0.046440 10.312768 5.238648 13 6 0 0.063907 9.133632 4.236210 14 6 0 -1.255964 8.316074 4.393502 15 6 0 -1.256763 7.085935 3.485358 16 6 0 -1.425137 7.892692 5.822011 17 6 0 -2.169911 7.374461 8.070358 18 6 0 -0.876120 7.028286 7.795048 19 6 0 2.818156 4.523534 11.316130 20 6 0 0.069867 6.386680 8.713198 21 6 0 -0.204451 6.282054 10.080700 22 6 0 0.690301 5.670414 10.936741 23 6 0 1.888760 5.153190 10.434663 24 6 0 2.176264 5.255915 9.071131 25 6 0 1.271764 5.867269 8.223114 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219469 9.178808 1.991251 28 6 0 1.313093 9.636222 0.689992 29 6 0 0.414741 10.538067 0.151303 30 6 0 -0.614916 11.000266 0.959064 31 6 0 -0.705586 10.541008 2.257560 32 1 0 4.028924 12.287443 4.991150 33 1 0 0.050760 12.814643 3.926047 34 1 0 1.005183 7.864192 5.326176 35 1 0 -2.084650 8.969944 4.122703 36 1 0 -2.727081 7.230736 8.979679 37 1 0 -1.118473 6.693124 10.485077 38 1 0 0.472194 5.595944 11.992048 39 1 0 3.102201 4.855681 8.684531 40 1 0 1.487699 5.941789 7.167870 41 1 0 1.940028 8.476313 2.378069 42 1 0 0.523893 10.870665 -0.869992 43 1 0 -1.342562 11.711133 0.596731 44 1 0 -0.908172 10.830489 5.204899 45 1 0 0.196287 9.918732 6.241035 46 1 0 -0.403631 6.452333 3.719979 47 1 0 -2.170083 6.510800 3.625974 48 1 0 -1.192583 7.383744 2.440344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380455 3.412001 5.618820 3.010004 0.000000 6 N 6.194143 4.680235 5.743141 3.117282 1.348515 7 N 7.487582 4.514547 5.759475 4.810690 2.185650 8 N 2.551247 5.225000 7.395851 2.800231 4.520608 9 N 9.329093 12.572125 13.229081 9.013391 10.429975 10 C 7.358582 5.143790 5.794796 4.235356 2.076258 11 C 6.300203 3.299492 5.625367 4.132673 1.343207 12 C 3.965939 2.906499 5.891333 2.415213 1.441611 13 C 3.993320 2.857417 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753540 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299316 17 C 1.712331 6.238649 9.477070 4.996607 5.948150 18 C 2.538659 6.272749 8.765815 4.104599 5.463182 19 C 8.172584 11.461549 12.321229 7.984616 9.424869 20 C 3.975885 7.546078 9.495911 4.779375 6.238429 21 C 4.689342 8.627295 10.862466 6.113704 7.256328 22 C 6.060636 9.843568 11.676124 6.991433 8.191953 23 C 6.749771 10.109495 11.267712 6.776660 8.243651 24 C 6.283675 9.210382 9.958325 5.604142 7.365436 25 C 4.971441 7.900723 9.000711 4.471129 6.314662 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376239 31 C 5.526339 1.356437 4.054412 3.668097 3.342683 32 H 8.275952 6.190906 6.186510 4.912999 3.114369 33 H 6.216885 2.662088 5.861942 4.670025 2.126249 34 H 4.149043 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127749 10.550512 6.053840 6.848235 37 H 4.411790 8.640064 11.384276 6.627780 7.495412 38 H 6.754909 10.700272 12.727189 8.017049 9.046890 39 H 7.106426 9.650904 9.805288 5.772689 7.688346 40 H 4.913500 7.290509 7.981947 3.597329 5.786083 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894438 43 H 7.263175 2.557091 4.498704 5.743642 5.029678 44 H 3.697304 2.322254 6.405754 3.345379 2.051825 45 H 3.621528 3.890921 6.706738 2.572183 2.056183 46 H 4.225618 4.805106 5.412152 2.562963 5.210230 47 H 3.540002 4.577395 6.403266 3.901180 5.932553 48 H 4.648209 3.725872 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683939 0.000000 9 N 9.798347 12.007620 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852397 0.000000 11 C 2.201777 1.317803 5.759596 11.722065 2.082169 12 C 2.438614 3.586647 3.289183 9.914121 3.466210 13 C 3.203348 4.417492 2.956323 9.966147 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133743 10.287097 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184525 17 C 6.451664 8.094544 2.300774 7.744592 7.705969 18 C 5.729324 7.612617 1.376286 6.844229 7.034464 19 C 8.872491 11.090195 6.465631 1.159209 9.981148 20 C 6.207567 8.282580 2.455603 5.378172 7.503030 21 C 7.206900 9.241017 3.728765 4.819448 8.460183 22 C 7.951059 10.066771 4.867130 3.501042 9.159487 23 C 7.819173 10.030263 5.070981 2.586522 8.998850 24 C 6.908302 9.155495 4.228859 3.502371 8.104480 25 C 6.045069 8.245800 2.849542 4.821491 7.312964 26 C 3.636329 4.166633 4.412748 11.318213 4.269684 27 C 4.016406 4.537238 5.171994 11.535200 4.479394 28 C 4.982670 4.959587 6.514443 12.860448 5.139802 29 C 5.572322 5.073728 7.181166 13.918531 5.593803 30 C 5.301346 4.735017 6.659632 13.747453 5.421047 31 C 4.384414 4.269168 5.337222 12.509207 4.779868 32 H 2.094159 2.144465 6.873708 10.875411 1.077325 33 H 3.224622 2.146377 6.090481 12.474171 3.139906 34 H 3.481427 5.398648 1.973874 8.148982 4.725539 35 H 5.067364 5.871769 3.315077 10.915545 6.010555 36 H 7.338295 8.952404 3.340273 7.704739 8.571364 37 H 7.595536 9.492433 4.074237 5.620216 8.828991 38 H 8.815970 10.882594 5.825164 3.481569 9.991925 39 H 7.093733 9.352269 4.862516 3.484591 8.224044 40 H 5.512562 7.697326 2.492323 5.633413 6.774005 41 H 3.963613 4.904610 4.925248 10.761261 4.543013 42 H 6.484295 5.760042 8.249715 14.926873 6.360824 43 H 6.056521 5.208411 7.413728 14.635994 6.081446 44 H 3.281913 3.901859 3.765096 10.638826 4.106363 45 H 2.611304 4.194431 2.693097 8.934752 3.809270 46 H 5.622742 7.068571 2.925824 9.532205 6.708465 47 H 6.654619 7.842655 3.442578 10.482857 7.720389 48 H 5.887551 6.796171 4.133662 11.228725 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435253 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773397 3.903998 4.683942 18 C 6.702851 4.263111 4.240455 3.656938 4.326851 19 C 10.731127 8.839311 8.886178 8.882825 9.191945 20 C 7.543385 5.242825 5.252543 4.913264 5.438679 21 C 8.524907 6.305162 6.508577 6.130835 6.726970 22 C 9.479863 7.377958 7.568578 7.321300 7.830573 23 C 9.563692 7.550760 7.589126 7.509245 7.869096 24 C 8.702483 6.692969 6.547916 6.559342 6.807019 25 C 7.656906 5.492807 5.293719 5.201152 5.506808 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009353 3.634206 2.525313 3.555684 3.569902 28 C 4.590943 4.769948 3.793247 4.696683 4.574078 29 C 4.608500 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694078 4.707776 5.892530 34 H 4.689456 2.631041 1.919767 2.487340 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922108 5.584501 5.823326 4.937121 5.689496 37 H 8.696089 6.479496 6.811934 6.305566 7.012097 38 H 10.303431 8.248522 8.534340 8.253699 8.807562 39 H 9.009681 7.140840 6.878929 7.027151 7.141849 40 H 7.118765 4.990450 4.561763 4.567498 4.733079 41 H 4.512768 3.891164 2.721137 3.781800 3.657693 42 H 5.431870 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182342 2.664884 4.135217 45 H 3.274627 1.087427 2.157134 2.844454 4.210683 46 H 6.176917 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815896 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724856 10.265299 6.738288 27 C 4.829364 7.190209 6.534546 10.544227 7.368998 28 C 6.072513 8.468570 7.878820 11.887792 8.745112 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431729 7.715895 32 H 7.053435 8.487902 7.718810 10.087102 8.021645 33 H 5.477093 7.190429 7.022121 11.446147 8.014729 34 H 2.480548 4.225114 3.214555 7.094111 3.811794 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106886 6.274642 9.812467 6.928054 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560187 9.809271 44 H 3.046101 4.663364 4.600722 9.539934 5.745621 45 H 2.628580 3.926656 3.452490 7.857413 4.313116 46 H 2.745295 4.784961 4.142602 8.473587 5.016049 47 H 2.699471 4.527522 4.395828 9.379245 5.559913 48 H 3.427649 5.714220 5.375812 10.151177 6.475849 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893688 6.682493 27 C 8.709645 9.623442 9.377887 8.150413 7.057276 28 C 10.086564 11.005061 10.741862 9.496086 8.423459 29 C 10.820812 11.836201 11.701160 10.515104 9.365094 30 C 10.277853 11.387052 11.412436 10.324432 9.092505 31 C 8.921398 10.049844 10.130362 9.091865 7.832087 32 H 8.938103 9.501660 9.225493 8.337925 7.698453 33 H 8.978842 10.029897 10.219501 9.387439 8.259639 34 H 5.154791 6.032433 5.850375 4.711605 3.528600 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286878 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291205 9.093171 8.715187 7.431275 6.435701 42 H 11.895524 12.902296 12.741571 11.536103 10.405666 43 H 10.987077 12.146548 12.256957 11.219066 9.957268 44 H 6.704992 7.876261 8.210054 7.452339 6.204458 45 H 5.303682 6.351528 6.569732 5.802724 4.636771 46 H 6.366116 7.340962 7.213169 6.059876 4.840194 47 H 6.751260 7.895274 8.042112 7.079209 5.778766 48 H 7.782363 8.869584 8.853203 7.735899 6.466308 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153508 5.153255 5.736259 6.288621 6.283294 33 H 3.376233 4.281193 4.708280 4.423118 3.540915 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322773 9.153670 10.512756 11.131991 10.466612 38 H 10.034779 10.649473 12.031934 12.830866 12.333501 39 H 8.112807 8.187436 9.485101 10.598488 10.547784 40 H 5.856728 6.111270 7.459372 8.456313 8.280003 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433401 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996694 4.612987 5.524560 5.913842 5.448510 48 H 2.664249 3.040056 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739176 0.000000 33 H 2.919816 4.151888 0.000000 34 H 4.416841 5.368464 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760878 9.333931 8.027179 5.261097 5.198824 37 H 9.092235 9.379517 9.047705 5.700489 6.826215 38 H 10.981853 10.316932 10.832709 7.061365 8.935766 39 H 9.387660 8.350508 9.762148 4.972643 8.039954 40 H 7.076331 7.173791 7.733714 2.705604 5.586093 41 H 3.358089 5.071133 4.978622 3.152771 4.414233 42 H 3.376666 6.974632 5.196624 6.903841 5.945103 43 H 2.129151 6.963901 3.774047 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531933 2.452933 45 H 4.131426 4.675694 3.710343 2.390065 3.254259 46 H 4.352828 7.437199 6.381843 2.560853 3.053911 47 H 4.501097 8.582598 6.690337 3.847683 2.510264 48 H 3.199827 7.603751 5.766098 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267790 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180136 8.846343 10.142961 7.364176 5.437886 42 H 10.992449 12.210111 13.901707 11.580873 9.477867 43 H 9.605450 11.090989 13.059178 11.496333 9.191060 44 H 5.524094 6.711355 8.681662 7.993076 5.787300 45 H 4.824062 5.490449 7.199776 6.328467 4.282855 46 H 5.802479 6.807021 8.362272 6.283863 3.965568 47 H 5.430535 6.941644 8.820985 7.491688 5.123296 48 H 6.718705 8.074663 9.859147 7.989127 5.622513 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187992 4.650569 4.327995 47 H 4.723719 6.817598 6.074913 4.769186 4.904309 48 H 3.318259 5.105217 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190339151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791912091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000013 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2607 46. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000041 0.000003839 0.000001228 2 9 0.000002218 0.000003258 0.000001498 3 9 -0.000001445 -0.000001090 -0.000000623 4 8 -0.000000647 -0.000000819 -0.000000400 5 7 0.000003400 -0.000000853 0.000000474 6 7 0.000003235 -0.000002568 -0.000000225 7 7 0.000005266 -0.000002012 0.000000458 8 7 -0.000001098 0.000000799 0.000000003 9 7 -0.000003110 -0.000005866 -0.000002506 10 6 0.000004366 -0.000003266 -0.000000124 11 6 0.000004564 -0.000000527 0.000000710 12 6 0.000002237 0.000000453 0.000000593 13 6 0.000000255 0.000000598 0.000000280 14 6 -0.000000704 0.000002337 0.000000594 15 6 -0.000002673 0.000002567 0.000000278 16 6 -0.000000649 0.000002139 0.000000572 17 6 -0.000000457 0.000002534 0.000000731 18 6 -0.000000947 0.000000956 0.000000063 19 6 -0.000002772 -0.000004711 -0.000002077 20 6 -0.000001416 -0.000000520 -0.000000420 21 6 -0.000001010 -0.000000512 -0.000000361 22 6 -0.000001431 -0.000001896 -0.000000899 23 6 -0.000002245 -0.000003320 -0.000001527 24 6 -0.000002720 -0.000003303 -0.000001578 25 6 -0.000002261 -0.000001930 -0.000001087 26 6 0.000000396 0.000000845 0.000000351 27 6 -0.000000555 -0.000000244 -0.000000213 28 6 -0.000000489 -0.000000037 -0.000000105 29 6 0.000000424 0.000001282 0.000000497 30 6 0.000001338 0.000002417 0.000001007 31 6 0.000001215 0.000002219 0.000000952 32 1 0.000004645 -0.000004624 -0.000000529 33 1 0.000004870 0.000000785 0.000001240 34 1 -0.000000912 -0.000000828 -0.000000446 35 1 0.000000028 0.000003460 0.000001101 36 1 -0.000000223 0.000003006 0.000000917 37 1 -0.000000295 0.000000542 0.000000114 38 1 -0.000001098 -0.000001891 -0.000000809 39 1 -0.000003394 -0.000004387 -0.000002091 40 1 -0.000002617 -0.000001920 -0.000001149 41 1 -0.000001338 -0.000001248 -0.000000666 42 1 0.000000428 0.000001415 0.000000529 43 1 0.000002108 0.000003427 0.000001526 44 1 0.000002827 0.000001677 0.000001108 45 1 0.000002111 -0.000000040 0.000000434 46 1 -0.000003360 0.000001398 -0.000000237 47 1 -0.000003328 0.000003705 0.000000499 48 1 -0.000002696 0.000002753 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 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= 1.36D-12 DEPred=-2.79D-11 R=-4.89D-02 Trust test=-4.89D-02 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-8.45438239D-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= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 -0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 -0.00000 0.00000 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-0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.899006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100664 6.703105 2 9 0 -1.707131 11.025990 3.033210 3 9 0 2.316894 9.183278 -0.078977 4 8 0 1.179264 8.317522 4.484305 5 7 0 1.080587 11.284205 4.983507 6 7 0 2.361983 11.070272 5.345102 7 7 0 2.167767 13.017904 4.215788 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572292 4.011966 12.032606 10 6 0 2.969826 12.136987 4.863566 11 6 0 0.986156 12.441972 4.309071 12 6 0 0.046453 10.312757 5.238651 13 6 0 0.063908 9.133625 4.236207 14 6 0 -1.255968 8.316075 4.393501 15 6 0 -1.256780 7.085941 3.485350 16 6 0 -1.425140 7.892687 5.822008 17 6 0 -2.169921 7.374437 8.070348 18 6 0 -0.876125 7.028278 7.795044 19 6 0 2.818161 4.523565 11.316144 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204470 6.282029 10.080695 22 6 0 0.690284 5.670399 10.936741 23 6 0 1.888763 5.153210 10.434673 24 6 0 2.176283 5.255961 9.071146 25 6 0 1.271780 5.867304 8.223125 26 6 0 0.189270 9.631601 2.808899 27 6 0 1.219462 9.178804 1.991244 28 6 0 1.313084 9.636224 0.689987 29 6 0 0.414736 10.538078 0.151306 30 6 0 -0.614914 11.000281 0.959074 31 6 0 -0.705583 10.541016 2.257568 32 1 0 4.028946 12.287411 4.991110 33 1 0 0.050766 12.814650 3.926085 34 1 0 1.005181 7.864179 5.326168 35 1 0 -2.084650 8.969952 4.122709 36 1 0 -2.727095 7.230704 8.979665 37 1 0 -1.118508 6.693071 10.485066 38 1 0 0.472163 5.595909 11.992044 39 1 0 3.102235 4.855754 8.684554 40 1 0 1.487729 5.941843 7.167885 41 1 0 1.940017 8.476301 2.378055 42 1 0 0.523888 10.870681 -0.869987 43 1 0 -1.342556 11.711155 0.596747 44 1 0 -0.908156 10.830482 5.204911 45 1 0 0.196306 9.918716 6.241035 46 1 0 -0.403651 6.452332 3.719965 47 1 0 -2.170103 6.510811 3.625969 48 1 0 -1.192604 7.383754 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380480 3.411995 5.618816 3.010008 0.000000 6 N 6.194173 4.680223 5.743118 3.117279 1.348515 7 N 7.487604 4.514537 5.759480 4.810700 2.185649 8 N 2.551247 5.224995 7.395855 2.800231 4.520599 9 N 9.329093 12.572111 13.229094 9.013393 10.429950 10 C 7.358610 5.143777 5.794778 4.235359 2.076258 11 C 6.300222 3.299487 5.625382 4.132685 1.343207 12 C 3.965961 2.906498 5.891331 2.415214 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789684 2.436924 3.823270 15 C 3.753526 3.991396 5.465748 2.906718 5.033208 16 C 1.731891 4.204105 7.105636 2.958522 4.299319 17 C 1.712331 6.238652 9.477073 4.996614 5.948166 18 C 2.538659 6.272746 8.765820 4.104603 5.463184 19 C 8.172585 11.461536 12.321241 7.984618 9.424845 20 C 3.975885 7.546071 9.495918 4.779379 6.238422 21 C 4.689341 8.627294 10.862479 6.113717 7.256340 22 C 6.060636 9.843564 11.676139 6.991444 8.191956 23 C 6.749772 10.109484 11.267723 6.776661 8.243632 24 C 6.283677 9.210365 9.958330 5.604134 7.365397 25 C 4.971443 7.900707 9.000714 4.471119 6.314626 26 C 5.202107 2.364524 3.614915 2.348164 2.873059 27 C 6.351925 3.614241 2.343116 2.637949 3.661371 28 C 7.501925 4.067412 1.343168 4.019171 4.604803 29 C 7.737246 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376232 31 C 5.526346 1.356436 4.054412 3.668096 3.342676 32 H 8.275982 6.190891 6.186481 4.912999 3.114369 33 H 6.216897 2.662091 5.861973 4.670040 2.126249 34 H 4.149051 4.755139 5.716310 0.971883 3.437977 35 H 2.842793 2.357292 6.088781 3.348067 4.014408 36 H 2.443359 7.127753 10.550515 6.053848 6.848255 37 H 4.411788 8.640071 11.384293 6.627799 7.495444 38 H 6.754908 10.700272 12.727207 8.017064 9.046904 39 H 7.106427 9.650881 9.805290 5.772673 7.688290 40 H 4.913503 7.290488 7.981943 3.597305 5.786026 41 H 6.502935 4.497981 2.584349 2.245050 3.925727 42 H 8.761194 4.498501 2.586097 5.967964 5.894431 43 H 7.263180 2.557091 4.498704 5.743642 5.029669 44 H 3.697324 2.322255 6.405755 3.345379 2.051825 45 H 3.621558 3.890921 6.706736 2.572183 2.056184 46 H 4.225606 4.805106 5.412152 2.562962 5.210231 47 H 3.539979 4.577395 6.403267 3.901179 5.932553 48 H 4.648196 3.725872 4.679936 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842636 6.683932 0.000000 9 N 9.798329 12.007592 7.607376 0.000000 10 C 1.318799 1.356072 6.144569 10.852376 0.000000 11 C 2.201777 1.317803 5.759587 11.722035 2.082169 12 C 2.438614 3.586648 3.289172 9.914098 3.466210 13 C 3.203342 4.417496 2.956319 9.966142 4.225887 14 C 4.645504 5.818998 2.463981 10.009664 5.716438 15 C 5.694648 6.888342 3.133754 10.287120 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451691 8.094560 2.300774 7.744592 7.705994 18 C 5.729334 7.612619 1.376286 6.844230 7.034473 19 C 8.872475 11.090170 6.465632 1.159209 9.981130 20 C 6.207569 8.282574 2.455603 5.378172 7.503031 21 C 7.206927 9.241031 3.728766 4.819448 8.460208 22 C 7.951078 10.066777 4.867132 3.501042 9.159505 23 C 7.819162 10.030244 5.070982 2.586522 8.998837 24 C 6.908263 9.155454 4.228859 3.502372 8.104441 25 C 6.045034 8.245764 2.849542 4.821491 7.312928 26 C 3.636314 4.166634 4.412747 11.318211 4.269673 27 C 4.016387 4.537243 5.171995 11.535206 4.479381 28 C 4.982647 4.959588 6.514445 12.860455 5.139783 29 C 5.572299 5.073723 7.181167 13.918534 5.593781 30 C 5.301326 4.735008 6.659630 13.747449 5.421026 31 C 4.384397 4.269162 5.337220 12.509200 4.779852 32 H 2.094159 2.144465 6.873706 10.875394 1.077325 33 H 3.224622 2.146377 6.090470 12.474136 3.139906 34 H 3.481423 5.398651 1.973875 8.148983 4.725539 35 H 5.067360 5.871766 3.315076 10.915544 6.010550 36 H 7.338328 8.952424 3.340273 7.704739 8.571394 37 H 7.595587 9.492469 4.074240 5.620215 8.829041 38 H 8.816003 10.882611 5.825166 3.481569 9.991957 39 H 7.093670 9.352208 4.862516 3.484592 8.223979 40 H 5.512498 7.697270 2.492322 5.633413 6.773943 41 H 3.963597 4.904619 4.925252 10.761272 4.543005 42 H 6.484271 5.760037 8.249716 14.926877 6.360801 43 H 6.056501 5.208399 7.413725 14.635987 6.081424 44 H 3.281915 3.901856 3.765082 10.638797 4.106363 45 H 2.611309 4.194431 2.693084 8.934723 3.809273 46 H 5.622737 7.068577 2.925839 9.532236 6.708463 47 H 6.654615 7.842656 3.442590 10.482885 7.720387 48 H 5.887542 6.796173 4.133671 11.228749 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435260 1.547756 0.000000 14 C 4.696516 2.529292 1.560513 0.000000 15 C 5.864840 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477732 17 C 7.056057 4.643765 4.773403 3.903998 4.683936 18 C 6.702848 4.263109 4.240456 3.656939 4.326856 19 C 10.731099 8.839289 8.886173 8.882829 9.191967 20 C 7.543374 5.242815 5.252542 4.913266 5.438690 21 C 8.524912 6.305166 6.508584 6.130837 6.726976 22 C 9.479860 7.377956 7.568582 7.321303 7.830583 23 C 9.563668 7.550740 7.589122 7.509248 7.869115 24 C 8.702443 6.692935 6.547904 6.559346 6.807045 25 C 7.656870 5.492774 5.293706 5.201155 5.506832 26 C 3.283859 2.527461 1.516873 2.516005 3.004835 27 C 4.009366 3.634205 2.525313 3.555684 3.569902 28 C 4.590956 4.769947 3.793247 4.696683 4.574079 29 C 4.608507 5.105632 4.333819 5.071959 5.082034 30 C 3.983011 4.384618 3.832076 4.405815 4.702779 31 C 3.268681 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825299 3.694089 4.707781 5.892540 34 H 4.689460 2.631036 1.919766 2.487343 3.018399 35 H 4.638912 2.755006 2.157771 1.089770 2.154319 36 H 7.922121 5.584516 5.823333 4.937120 5.689489 37 H 8.696113 6.479516 6.811949 6.305569 7.012095 38 H 10.303438 8.248527 8.534349 8.253702 8.807569 39 H 9.009625 7.140794 6.878910 7.027154 7.141881 40 H 7.118712 4.990401 4.561740 4.567500 4.733112 41 H 4.512784 3.891165 2.721138 3.781801 3.657693 42 H 5.431878 6.152616 5.413148 6.115407 6.038543 43 H 4.442785 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086488 2.182342 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176925 4.172755 2.770280 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829365 7.190213 6.534550 10.544233 7.369003 28 C 6.072514 8.468573 7.878823 11.887799 8.745116 29 C 6.522277 8.910685 8.509509 12.907534 9.521505 30 C 5.827670 8.132344 7.910470 12.688687 9.048795 31 C 4.498516 6.779375 6.559883 11.431723 7.715893 32 H 7.053441 8.487931 7.718824 10.087089 8.021652 33 H 5.477092 7.190430 7.022113 11.446114 8.014712 34 H 2.480551 4.225121 3.214560 7.094111 3.811798 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274648 9.812477 6.928062 42 H 7.579575 9.970453 9.581590 13.930233 10.590083 43 H 6.472315 8.680229 8.600138 13.560180 9.809269 44 H 3.046099 4.663371 4.600714 9.539907 5.745605 45 H 2.628585 3.926675 3.452489 7.857386 4.313103 46 H 2.745296 4.784958 4.142610 8.473615 5.016066 47 H 2.699470 4.527511 4.395833 9.379271 5.559926 48 H 3.427649 5.714215 5.375817 10.151200 6.475860 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005370 7.893680 6.682485 27 C 8.709656 9.623452 9.377892 8.150412 7.057273 28 C 10.086575 11.005072 10.741868 9.496086 8.423457 29 C 10.820820 11.836208 11.701162 10.515102 9.365090 30 C 10.277857 11.387055 11.412433 10.324423 9.092498 31 C 8.921402 10.049846 10.130357 9.091854 7.832077 32 H 8.938137 9.501686 9.225486 8.337886 7.698419 33 H 8.978836 10.029885 10.219472 9.387399 8.259603 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801295 8.063395 8.378331 7.512411 6.140478 36 H 2.911338 4.235938 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093186 8.715197 7.431278 6.435701 42 H 11.895532 12.902304 12.741574 11.536102 10.405663 43 H 10.987080 12.146548 12.256951 11.219055 9.957258 44 H 6.704989 7.876252 8.210030 7.452304 6.204424 45 H 5.303688 6.351524 6.569708 5.802682 4.636730 46 H 6.366126 7.340978 7.213195 6.059910 4.840225 47 H 6.751263 7.895283 8.042135 7.079243 5.778798 48 H 7.782369 8.869595 8.853222 7.735924 6.466331 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153492 5.153235 5.736232 6.288591 6.283267 33 H 3.376253 4.281219 4.708309 4.423145 3.540935 34 H 3.182158 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947524 4.036205 36 H 7.235181 8.258840 9.530390 9.937291 9.110484 37 H 8.322786 9.153686 10.512771 11.132004 10.466623 38 H 10.034789 10.649487 12.031948 12.830877 12.333507 39 H 8.112793 8.187429 9.485097 10.598480 10.547770 40 H 5.856711 6.111259 7.459364 8.456303 8.279990 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996695 4.612988 5.524562 5.913844 5.448512 48 H 2.664250 3.040057 3.796817 4.215800 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739156 0.000000 33 H 2.919833 4.151888 0.000000 34 H 4.416840 5.368463 5.232428 0.000000 35 H 2.801575 7.009687 4.402314 3.495441 0.000000 36 H 7.760881 9.333968 8.027181 5.261105 5.198822 37 H 9.092245 9.379577 9.047715 5.700507 6.826215 38 H 10.981858 10.316975 10.832704 7.061378 8.935765 39 H 9.387643 8.350440 9.762096 4.972627 8.039953 40 H 7.076314 7.173727 7.733666 2.705577 5.586093 41 H 3.358089 5.071118 4.978648 3.152773 4.414234 42 H 3.376667 6.974598 5.196650 6.903842 5.945104 43 H 2.129151 6.963873 3.774061 6.532880 4.527395 44 H 2.968444 5.152022 2.547910 3.531928 2.452931 45 H 4.131425 4.675698 3.710338 2.390059 3.254262 46 H 4.352828 7.437196 6.381855 2.560861 3.053911 47 H 4.501099 8.582594 6.690344 3.847689 2.510264 48 H 3.199828 7.603740 5.766111 3.659109 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942019 2.467084 0.000000 41 H 8.180142 8.846362 10.142980 7.364173 5.437877 42 H 10.992451 12.210124 13.901717 11.580868 9.477860 43 H 9.605452 11.090997 13.059182 11.496318 9.191046 44 H 5.524103 6.711368 8.681659 7.993030 5.787255 45 H 4.824084 5.490476 7.199782 6.328412 4.282796 46 H 5.802474 6.807023 8.362285 6.283904 3.965611 47 H 5.430521 6.941634 8.820988 7.491732 5.123342 48 H 6.718697 8.074663 9.859155 7.989159 5.622543 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711630 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327997 47 H 4.723719 6.817600 6.074915 4.769184 4.904312 48 H 3.318260 5.105219 4.706136 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190993103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792566060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000011 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2581 502. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000024 0.000003951 0.000001270 2 9 0.000002234 0.000003239 0.000001486 3 9 -0.000001482 -0.000001081 -0.000000597 4 8 -0.000000596 -0.000000861 -0.000000361 5 7 0.000002976 -0.000000911 0.000000663 6 7 0.000003253 -0.000002673 -0.000000314 7 7 0.000005158 -0.000002089 0.000000543 8 7 -0.000001037 0.000000760 -0.000000004 9 7 -0.000003062 -0.000005925 -0.000002493 10 6 0.000004461 -0.000002949 -0.000000138 11 6 0.000004748 -0.000000748 0.000000452 12 6 0.000002274 0.000000597 0.000000632 13 6 0.000000214 0.000000710 0.000000359 14 6 -0.000000604 0.000002399 0.000000572 15 6 -0.000002713 0.000002516 0.000000225 16 6 -0.000000874 0.000002149 0.000000543 17 6 -0.000000393 0.000002478 0.000000727 18 6 -0.000001002 0.000000988 0.000000180 19 6 -0.000002841 -0.000004642 -0.000002098 20 6 -0.000001463 -0.000000491 -0.000000479 21 6 -0.000000955 -0.000000516 -0.000000267 22 6 -0.000001523 -0.000001842 -0.000000873 23 6 -0.000002224 -0.000003345 -0.000001450 24 6 -0.000002775 -0.000003275 -0.000001724 25 6 -0.000002190 -0.000002002 -0.000001107 26 6 0.000000309 0.000000911 0.000000317 27 6 -0.000000632 -0.000000254 -0.000000069 28 6 -0.000000426 0.000000015 -0.000000367 29 6 0.000000409 0.000001277 0.000000550 30 6 0.000001292 0.000002391 0.000001171 31 6 0.000001334 0.000002136 0.000000819 32 1 0.000004654 -0.000004656 -0.000000502 33 1 0.000004955 0.000000823 0.000001267 34 1 -0.000000907 -0.000000809 -0.000000492 35 1 0.000000034 0.000003411 0.000001104 36 1 -0.000000218 0.000002965 0.000000912 37 1 -0.000000283 0.000000563 0.000000114 38 1 -0.000001090 -0.000001875 -0.000000829 39 1 -0.000003370 -0.000004417 -0.000002102 40 1 -0.000002619 -0.000001939 -0.000001147 41 1 -0.000001318 -0.000001258 -0.000000629 42 1 0.000000447 0.000001403 0.000000525 43 1 0.000002105 0.000003425 0.000001515 44 1 0.000002928 0.000001627 0.000001145 45 1 0.000002109 -0.000000049 0.000000383 46 1 -0.000003353 0.000001413 -0.000000240 47 1 -0.000003300 0.000003734 0.000000507 48 1 -0.000002671 0.000002723 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005925 RMS 0.000002043 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 0.000000046 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= -2.68D-11 DEPred=-5.90D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.79132044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 -0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91425 -0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 -0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 -0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 0.00000 0.00000 0.00000 0.00000 0.00541 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86699 -0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08102 0.00000 0.00000 0.00001 0.00001 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00003 -0.00003 -1.35973 D15 2.78518 -0.00000 0.00000 -0.00003 -0.00003 2.78516 D16 0.73746 -0.00000 0.00000 -0.00003 -0.00003 0.73743 D17 1.69609 -0.00000 0.00000 -0.00003 -0.00003 1.69606 D18 -0.44221 -0.00000 0.00000 -0.00003 -0.00003 -0.44224 D19 -2.48993 -0.00000 0.00000 -0.00003 -0.00003 -2.48997 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.524592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901552 8.100723 6.703129 2 9 0 -1.707151 11.025968 3.033181 3 9 0 2.316924 9.183277 -0.078954 4 8 0 1.179272 8.317559 4.484330 5 7 0 1.080556 11.284235 4.983511 6 7 0 2.361942 11.070328 5.345155 7 7 0 2.167741 13.017925 4.215779 8 7 0 -0.478477 7.325595 6.511440 9 7 0 3.572279 4.011883 12.032564 10 6 0 2.969788 12.137038 4.863612 11 6 0 0.986134 12.441979 4.309034 12 6 0 0.046426 10.312782 5.238646 13 6 0 0.063906 9.133641 4.236214 14 6 0 -1.255960 8.316074 4.393504 15 6 0 -1.256745 7.085930 3.485366 16 6 0 -1.425135 7.892699 5.822014 17 6 0 -2.169900 7.374487 8.070369 18 6 0 -0.876115 7.028295 7.795052 19 6 0 2.818151 4.523501 11.316113 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204432 6.282077 10.080704 22 6 0 0.690317 5.670426 10.936740 23 6 0 1.888758 5.153168 10.434652 24 6 0 2.176245 5.255869 9.071114 25 6 0 1.271747 5.867233 8.223103 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219477 9.178812 1.991259 28 6 0 1.313102 9.636218 0.689997 29 6 0 0.414746 10.538053 0.151299 30 6 0 -0.614917 11.000251 0.959053 31 6 0 -0.705590 10.540999 2.257551 32 1 0 4.028901 12.287479 4.991190 33 1 0 0.050754 12.814636 3.926005 34 1 0 1.005183 7.864206 5.326186 35 1 0 -2.084650 8.969936 4.122697 36 1 0 -2.727067 7.230770 8.979693 37 1 0 -1.118438 6.693175 10.485089 38 1 0 0.472223 5.595975 11.992052 39 1 0 3.102167 4.855608 8.684507 40 1 0 1.487668 5.941735 7.167854 41 1 0 1.940039 8.476324 2.378085 42 1 0 0.523901 10.870646 -0.869997 43 1 0 -1.342567 11.711110 0.596713 44 1 0 -0.908188 10.830498 5.204889 45 1 0 0.196268 9.918750 6.241035 46 1 0 -0.403609 6.452336 3.719997 47 1 0 -2.170061 6.510789 3.625982 48 1 0 -1.192562 7.383732 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842744 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380429 3.412008 5.618824 3.009999 0.000000 6 N 6.194111 4.680247 5.743165 3.117285 1.348515 7 N 7.487558 4.514556 5.759472 4.810679 2.185650 8 N 2.551247 5.225006 7.395846 2.800232 4.520617 9 N 9.329093 12.572139 13.229063 9.013388 10.430002 10 C 7.358553 5.143804 5.794816 4.235354 2.076258 11 C 6.300183 3.299496 5.625351 4.132659 1.343207 12 C 3.965915 2.906500 5.891334 2.415212 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493408 14 C 2.844067 3.065547 5.789682 2.436926 3.823270 15 C 3.753557 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204105 7.105633 2.958520 4.299313 17 C 1.712331 6.238647 9.477066 4.996600 5.948133 18 C 2.538659 6.272753 8.765809 4.104595 5.463181 19 C 8.172584 11.461562 12.321213 7.984613 9.424893 20 C 3.975885 7.546085 9.495902 4.779372 6.238439 21 C 4.689343 8.627297 10.862452 6.113692 7.256319 22 C 6.060637 9.843573 11.676108 6.991422 8.191952 23 C 6.749771 10.109506 11.267698 6.776656 8.243672 24 C 6.283674 9.210398 9.958317 5.604149 7.365476 25 C 4.971440 7.900738 9.000705 4.471137 6.314699 26 C 5.202095 2.364524 3.614915 2.348165 2.873065 27 C 6.351918 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067412 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934608 30 C 6.828643 2.344278 3.602020 4.779490 4.376246 31 C 5.526333 1.356437 4.054412 3.668097 3.342689 32 H 8.275919 6.190921 6.186542 4.912999 3.114370 33 H 6.216872 2.662085 5.861910 4.670008 2.126249 34 H 4.149035 4.755141 5.716306 0.971883 3.437980 35 H 2.842796 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127747 10.550508 6.053832 6.848215 37 H 4.411792 8.640059 11.384258 6.627760 7.495384 38 H 6.754911 10.700274 12.727169 8.017033 9.046879 39 H 7.106424 9.650926 9.805283 5.772704 7.688402 40 H 4.913497 7.290529 7.981947 3.597353 5.786139 41 H 6.502929 4.497980 2.584350 2.245048 3.925725 42 H 8.761190 4.498501 2.586097 5.967964 5.894445 43 H 7.263170 2.557091 4.498704 5.743643 5.029686 44 H 3.697282 2.322255 6.405754 3.345378 2.051826 45 H 3.621497 3.890921 6.706740 2.572182 2.056182 46 H 4.225633 4.805106 5.412150 2.562963 5.210227 47 H 3.540029 4.577394 6.403262 3.901181 5.932553 48 H 4.648226 3.725873 4.679930 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842646 6.683947 0.000000 9 N 9.798367 12.007650 7.607372 0.000000 10 C 1.318799 1.356071 6.144579 10.852420 0.000000 11 C 2.201776 1.317803 5.759606 11.722098 2.082169 12 C 2.438614 3.586647 3.289196 9.914146 3.466210 13 C 3.203354 4.417488 2.956326 9.966151 4.225894 14 C 4.645511 5.818996 2.463977 10.009655 5.716442 15 C 5.694659 6.888336 3.133730 10.287071 6.728807 16 C 4.966556 6.461942 1.301183 8.865992 6.184521 17 C 6.451637 8.094528 2.300774 7.744592 7.705944 18 C 5.729314 7.612616 1.376286 6.844229 7.034456 19 C 8.872508 11.090221 6.465629 1.159209 9.981167 20 C 6.207567 8.282589 2.455602 5.378171 7.503031 21 C 7.206875 9.241007 3.728763 4.819448 8.460160 22 C 7.951044 10.066769 4.867129 3.501043 9.159473 23 C 7.819186 10.030285 5.070979 2.586522 8.998864 24 C 6.908342 9.155537 4.228858 3.502371 8.104522 25 C 6.045106 8.245838 2.849542 4.821490 7.313001 26 C 3.636345 4.166631 4.412750 11.318213 4.269696 27 C 4.016425 4.537233 5.171991 11.535191 4.479408 28 C 4.982693 4.959585 6.514441 12.860437 5.139822 29 C 5.572344 5.073731 7.181165 13.918526 5.593825 30 C 5.301366 4.735024 6.659633 13.747455 5.421068 31 C 4.384431 4.269174 5.337225 12.509212 4.779885 32 H 2.094159 2.144465 6.873711 10.875428 1.077325 33 H 3.224622 2.146376 6.090494 12.474209 3.139906 34 H 3.481433 5.398645 1.973873 8.148980 4.725542 35 H 5.067369 5.871772 3.315078 10.915545 6.010560 36 H 7.338262 8.952385 3.340273 7.704739 8.571333 37 H 7.595488 9.492402 4.074235 5.620216 8.828944 38 H 8.815941 10.882580 5.825162 3.481570 9.991896 39 H 7.093796 9.352331 4.862516 3.484590 8.224110 40 H 5.512627 7.697384 2.492323 5.633413 6.774068 41 H 3.963630 4.904600 4.925244 10.761246 4.543022 42 H 6.484318 5.760046 8.249713 14.926866 6.360848 43 H 6.056541 5.208422 7.413730 14.636000 6.081468 44 H 3.281912 3.901861 3.765112 10.638855 4.106363 45 H 2.611298 4.194432 2.693111 8.934782 3.809267 46 H 5.622745 7.068564 2.925807 9.532171 6.708465 47 H 6.654622 7.842653 3.442563 10.482825 7.720392 48 H 5.887561 6.796168 4.133651 11.228697 6.766924 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435245 1.547756 0.000000 14 C 4.696511 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056038 4.643741 4.773391 3.903999 4.683948 18 C 6.702855 4.263114 4.240454 3.656936 4.326845 19 C 10.731157 8.839334 8.886182 8.882820 9.191921 20 C 7.543399 5.242837 5.252544 4.913262 5.438665 21 C 8.524906 6.305159 6.508571 6.130832 6.726962 22 C 9.479869 7.377963 7.568573 7.321297 7.830560 23 C 9.563718 7.550780 7.589130 7.509241 7.869074 24 C 8.702525 6.693004 6.547927 6.559338 6.806990 25 C 7.656944 5.492840 5.293731 5.201149 5.506781 26 C 3.283838 2.527463 1.516873 2.516005 3.004834 27 C 4.009337 3.634207 2.525313 3.555683 3.569900 28 C 4.590929 4.769949 3.793248 4.696682 4.574076 29 C 4.608489 5.105635 4.333819 5.071957 5.082031 30 C 3.983003 4.384621 3.832077 4.405813 4.702776 31 C 3.268675 3.082943 2.547132 3.132968 3.707938 32 H 3.122121 4.452053 5.122292 6.637699 7.567145 33 H 1.077275 2.825300 3.694066 4.707771 5.892519 34 H 4.689453 2.631046 1.919768 2.487338 3.018385 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922097 5.584487 5.823319 4.937122 5.689504 37 H 8.696070 6.479477 6.811920 6.305563 7.012097 38 H 10.303428 8.248518 8.534332 8.253695 8.807553 39 H 9.009738 7.140886 6.878947 7.027147 7.141814 40 H 7.118817 4.990498 4.561785 4.567494 4.733043 41 H 4.512750 3.891164 2.721137 3.781799 3.657690 42 H 5.431861 6.152619 5.413148 6.115406 6.038540 43 H 4.442786 5.043031 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182343 2.664886 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176907 4.172753 2.770279 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164192 1.088442 48 H 5.815888 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265299 6.738287 27 C 4.829362 7.190204 6.534542 10.544219 7.368993 28 C 6.072512 8.468567 7.878816 11.887783 8.745106 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827669 8.132339 7.910469 12.688692 9.048797 31 C 4.498515 6.779369 6.559884 11.431735 7.715898 32 H 7.053430 8.487872 7.718798 10.087116 8.021641 33 H 5.477094 7.190429 7.022132 11.446182 8.014749 34 H 2.480545 4.225106 3.214550 7.094109 3.811791 35 H 2.117328 4.258736 4.326281 9.775145 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720410 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850326 7.106880 6.274635 9.812453 6.928045 42 H 7.579573 9.970449 9.581586 13.930223 10.590077 43 H 6.472315 8.680225 8.600140 13.560192 9.809275 44 H 3.046103 4.663357 4.600730 9.539961 5.745638 45 H 2.628576 3.926638 3.452492 7.857441 4.313130 46 H 2.745294 4.784965 4.142592 8.473554 5.016029 47 H 2.699471 4.527533 4.395822 9.379215 5.559897 48 H 3.427650 5.714226 5.375807 10.151152 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015825 9.055592 9.005372 7.893695 6.682501 27 C 8.709633 9.623430 9.377880 8.150413 7.057277 28 C 10.086553 11.005049 10.741854 9.496083 8.423458 29 C 10.820804 11.836193 11.701156 10.515105 9.365096 30 C 10.277849 11.387049 11.412438 10.324438 9.092512 31 C 8.921395 10.049843 10.130367 9.091876 7.832097 32 H 8.938071 9.501637 9.225502 8.337965 7.698488 33 H 8.978851 10.029914 10.219532 9.387481 8.259677 34 H 5.154779 6.032423 5.850372 4.711612 3.528609 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291190 9.093154 8.715175 7.431269 6.435698 42 H 11.895516 12.902288 12.741566 11.536102 10.405666 43 H 10.987076 12.146548 12.256962 11.219075 9.957276 44 H 6.704997 7.876273 8.210079 7.452376 6.204492 45 H 5.303679 6.351534 6.569757 5.802767 4.636813 46 H 6.366102 7.340943 7.213139 6.059838 4.840158 47 H 6.751255 7.895262 8.042085 7.079171 5.778730 48 H 7.782355 8.869570 8.853180 7.735869 6.466282 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153524 5.153277 5.736289 6.288653 6.283322 33 H 3.376211 4.281164 4.708249 4.423090 3.540892 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235172 8.258831 9.530384 9.937286 9.110479 37 H 8.322760 9.153654 10.512741 11.131979 10.466604 38 H 10.034770 10.649458 12.031919 12.830856 12.333496 39 H 8.112819 8.187440 9.485102 10.598492 10.547795 40 H 5.856743 6.111278 7.459377 8.456320 8.280015 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359963 3.613393 4.718591 5.486200 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664249 3.040053 3.796812 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739197 0.000000 33 H 2.919797 4.151888 0.000000 34 H 4.416841 5.368467 5.232418 0.000000 35 H 2.801574 7.009699 4.402312 3.495438 0.000000 36 H 7.760875 9.333894 8.027179 5.261088 5.198827 37 H 9.092226 9.379460 9.047700 5.700470 6.826216 38 H 10.981849 10.316891 10.832719 7.061351 8.935768 39 H 9.387675 8.350577 9.762201 4.972657 8.039954 40 H 7.076346 7.173855 7.733762 2.705629 5.586093 41 H 3.358089 5.071150 4.978594 3.152768 4.414232 42 H 3.376666 6.974666 5.196595 6.903840 5.945102 43 H 2.129151 6.963929 3.774029 6.532880 4.527393 44 H 2.968443 5.152020 2.547924 3.531939 2.452935 45 H 4.131427 4.675689 3.710350 2.390072 3.254257 46 H 4.352827 7.437203 6.381829 2.560843 3.053911 47 H 4.501096 8.582603 6.690330 3.847675 2.510264 48 H 3.199827 7.603762 5.766083 3.659095 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688530 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846323 10.142941 7.364176 5.437892 42 H 10.992447 12.210100 13.901695 11.580876 9.477872 43 H 9.605449 11.090982 13.059176 11.496346 9.191072 44 H 5.524085 6.711346 8.681667 7.993122 5.787345 45 H 4.824041 5.490426 7.199772 6.328523 4.282914 46 H 5.802484 6.807016 8.362256 6.283818 3.965522 47 H 5.430549 6.941652 8.820979 7.491641 5.123247 48 H 6.718713 8.074663 9.859137 7.989092 5.622479 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374899 6.438151 6.187992 4.650570 4.327992 47 H 4.723716 6.817596 6.074912 4.769188 4.904306 48 H 3.318256 5.105215 4.706134 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190088678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791661580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000027 0.000022 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2688 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1269 224. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000117 0.000003611 0.000001108 2 9 0.000002242 0.000003264 0.000001467 3 9 -0.000001289 -0.000001140 -0.000000726 4 8 -0.000000783 -0.000000815 -0.000000445 5 7 0.000003851 -0.000000639 -0.000000062 6 7 0.000003171 -0.000002462 0.000000167 7 7 0.000005386 -0.000001966 0.000000225 8 7 -0.000001209 0.000000773 0.000000044 9 7 -0.000003175 -0.000005811 -0.000002507 10 6 0.000004343 -0.000003613 -0.000000198 11 6 0.000004298 -0.000000214 0.000001329 12 6 0.000002128 0.000000155 0.000000500 13 6 0.000000372 0.000000662 0.000000087 14 6 -0.000000860 0.000002198 0.000000623 15 6 -0.000002557 0.000002628 0.000000353 16 6 -0.000000351 0.000002259 0.000000538 17 6 -0.000000405 0.000002661 0.000000717 18 6 -0.000000936 0.000000839 0.000000047 19 6 -0.000002545 -0.000004874 -0.000001978 20 6 -0.000001340 -0.000000540 -0.000000419 21 6 -0.000001038 -0.000000507 -0.000000538 22 6 -0.000001299 -0.000001952 -0.000000900 23 6 -0.000002448 -0.000003206 -0.000001611 24 6 -0.000002624 -0.000003362 -0.000001474 25 6 -0.000002459 -0.000001794 -0.000001030 26 6 0.000000345 0.000000862 0.000000358 27 6 -0.000000558 -0.000000171 -0.000000311 28 6 -0.000000655 -0.000000055 0.000000286 29 6 0.000000397 0.000001317 0.000000394 30 6 0.000001383 0.000002398 0.000000901 31 6 0.000001259 0.000002184 0.000001186 32 1 0.000004634 -0.000004586 -0.000000559 33 1 0.000004813 0.000000661 0.000001201 34 1 -0.000000884 -0.000000842 -0.000000385 35 1 0.000000029 0.000003512 0.000001122 36 1 -0.000000219 0.000003083 0.000000916 37 1 -0.000000319 0.000000543 0.000000114 38 1 -0.000001081 -0.000001902 -0.000000817 39 1 -0.000003424 -0.000004377 -0.000002069 40 1 -0.000002622 -0.000001912 -0.000001148 41 1 -0.000001311 -0.000001268 -0.000000735 42 1 0.000000399 0.000001426 0.000000542 43 1 0.000002113 0.000003430 0.000001515 44 1 0.000002784 0.000001710 0.000001067 45 1 0.000002111 0.000000018 0.000000478 46 1 -0.000003411 0.000001384 -0.000000243 47 1 -0.000003398 0.000003640 0.000000484 48 1 -0.000002742 0.000002795 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005811 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000073 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= 1.86D-11 DEPred=-2.52D-11 R=-7.39D-01 Trust test=-7.39D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.57693892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39263 0.60737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 0.00000 -0.00000 1.85656 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 -0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -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=-3.822999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100687 6.703114 2 9 0 -1.707139 11.025982 3.033199 3 9 0 2.316905 9.183278 -0.078968 4 8 0 1.179267 8.317537 4.484315 5 7 0 1.080575 11.284217 4.983509 6 7 0 2.361967 11.070294 5.345122 7 7 0 2.167756 13.017913 4.215785 8 7 0 -0.478477 7.325598 6.511441 9 7 0 3.572286 4.011933 12.032590 10 6 0 2.969811 12.137007 4.863584 11 6 0 0.986147 12.441975 4.309057 12 6 0 0.046443 10.312766 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255965 8.316075 4.393502 15 6 0 -1.256766 7.085936 3.485357 16 6 0 -1.425138 7.892692 5.822010 17 6 0 -2.169913 7.374456 8.070356 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818157 4.523540 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204455 6.282048 10.080699 22 6 0 0.690297 5.670410 10.936741 23 6 0 1.888761 5.153193 10.434665 24 6 0 2.176268 5.255924 9.071134 25 6 0 1.271767 5.867276 8.223116 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219468 9.178807 1.991250 28 6 0 1.313091 9.636222 0.689991 29 6 0 0.414740 10.538069 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705585 10.541009 2.257561 32 1 0 4.028928 12.287438 4.991141 33 1 0 0.050760 12.814644 3.926055 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969945 4.122704 36 1 0 -2.727084 7.230730 8.979676 37 1 0 -1.118480 6.693113 10.485075 38 1 0 0.472187 5.595936 11.992047 39 1 0 3.102207 4.855695 8.684536 40 1 0 1.487705 5.941799 7.167872 41 1 0 1.940026 8.476310 2.378066 42 1 0 0.523892 10.870668 -0.869991 43 1 0 -1.342560 11.711138 0.596734 44 1 0 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6.238650 9.477070 4.996609 5.948153 18 C 2.538659 6.272748 8.765816 4.104600 5.463183 19 C 8.172585 11.461546 12.321231 7.984616 9.424865 20 C 3.975885 7.546076 9.495912 4.779376 6.238429 21 C 4.689342 8.627295 10.862469 6.113707 7.256331 22 C 6.060636 9.843567 11.676127 6.991435 8.191954 23 C 6.749771 10.109492 11.267714 6.776660 8.243648 24 C 6.283676 9.210378 9.958326 5.604140 7.365429 25 C 4.971442 7.900720 9.000711 4.471126 6.314655 26 C 5.202103 2.364523 3.614915 2.348165 2.873061 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828648 2.344278 3.602020 4.779490 4.376237 31 C 5.526341 1.356436 4.054412 3.668097 3.342681 32 H 8.275958 6.190902 6.186505 4.912999 3.114369 33 H 6.216887 2.662089 5.861949 4.670028 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550513 6.053842 6.848240 37 H 4.411789 8.640065 11.384279 6.627784 7.495420 38 H 6.754909 10.700272 12.727192 8.017052 9.046894 39 H 7.106426 9.650899 9.805288 5.772686 7.688335 40 H 4.913500 7.290505 7.981946 3.597324 5.786072 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894436 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697307 2.322255 6.405755 3.345379 2.051825 45 H 3.621534 3.890921 6.706738 2.572182 2.056183 46 H 4.225616 4.805107 5.412152 2.562962 5.210230 47 H 3.539998 4.577395 6.403265 3.901180 5.932553 48 H 4.648207 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842640 6.683938 0.000000 9 N 9.798345 12.007615 7.607375 0.000000 10 C 1.318799 1.356072 6.144573 10.852394 0.000000 11 C 2.201777 1.317803 5.759594 11.722060 2.082169 12 C 2.438614 3.586647 3.289181 9.914117 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009661 5.716440 15 C 5.694652 6.888340 3.133745 10.287101 6.728802 16 C 4.966562 6.461946 1.301183 8.865993 6.184527 17 C 6.451670 8.094547 2.300774 7.744592 7.705974 18 C 5.729327 7.612618 1.376286 6.844229 7.034466 19 C 8.872489 11.090191 6.465631 1.159209 9.981146 20 C 6.207569 8.282580 2.455603 5.378172 7.503032 21 C 7.206907 9.241021 3.728765 4.819448 8.460189 22 C 7.951064 10.066774 4.867131 3.501042 9.159492 23 C 7.819172 10.030261 5.070981 2.586522 8.998849 24 C 6.908295 9.155488 4.228859 3.502371 8.104474 25 C 6.045063 8.245794 2.849542 4.821491 7.312958 26 C 3.636326 4.166633 4.412748 11.318213 4.269682 27 C 4.016402 4.537239 5.171994 11.535201 4.479392 28 C 4.982665 4.959587 6.514443 12.860449 5.139798 29 C 5.572316 5.073726 7.181166 13.918531 5.593798 30 C 5.301341 4.735014 6.659631 13.747452 5.421042 31 C 4.384410 4.269166 5.337222 12.509205 4.779864 32 H 2.094159 2.144465 6.873708 10.875409 1.077325 33 H 3.224622 2.146377 6.090479 12.474165 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871768 3.315076 10.915544 6.010554 36 H 7.338302 8.952408 3.340273 7.704739 8.571371 37 H 7.595548 9.492441 4.074238 5.620215 8.829002 38 H 8.815978 10.882599 5.825165 3.481569 9.991933 39 H 7.093721 9.352258 4.862516 3.484591 8.224033 40 H 5.512550 7.697316 2.492322 5.633413 6.773993 41 H 3.963610 4.904612 4.925249 10.761262 4.543012 42 H 6.484289 5.760041 8.249715 14.926874 6.360819 43 H 6.056516 5.208408 7.413727 14.635992 6.081440 44 H 3.281914 3.901858 3.765093 10.638820 4.106363 45 H 2.611305 4.194431 2.693094 8.934746 3.809271 46 H 5.622741 7.068572 2.925826 9.532210 6.708464 47 H 6.654618 7.842655 3.442580 10.482862 7.720389 48 H 5.887549 6.796171 4.133663 11.228728 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056049 4.643755 4.773398 3.903998 4.683941 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731122 8.839307 8.886177 8.882826 9.191948 20 C 7.543383 5.242824 5.252543 4.913265 5.438680 21 C 8.524909 6.305163 6.508579 6.130835 6.726970 22 C 9.479863 7.377958 7.568578 7.321301 7.830574 23 C 9.563688 7.550756 7.589125 7.509245 7.869099 24 C 8.702476 6.692962 6.547913 6.559343 6.807024 25 C 7.656900 5.492800 5.293716 5.201153 5.506812 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009356 3.634206 2.525313 3.555684 3.569901 28 C 4.590946 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567137 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689458 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922111 5.584504 5.823327 4.937121 5.689495 37 H 8.696095 6.479500 6.811937 6.305566 7.012096 38 H 10.303433 8.248523 8.534342 8.253699 8.807563 39 H 9.009671 7.140830 6.878925 7.027152 7.141855 40 H 7.118755 4.990440 4.561758 4.567498 4.733085 41 H 4.512771 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192203 5.724857 10.265298 6.738288 27 C 4.829364 7.190209 6.534547 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887793 8.745113 29 C 6.522276 8.910683 8.509508 12.907532 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431728 7.715895 32 H 7.053437 8.487908 7.718814 10.087101 8.021648 33 H 5.477092 7.190429 7.022120 11.446141 8.014727 34 H 2.480548 4.225115 3.214556 7.094111 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691031 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052077 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030527 2.676093 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928056 42 H 7.579574 9.970451 9.581589 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560185 9.809271 44 H 3.046100 4.663365 4.600720 9.539928 5.745618 45 H 2.628582 3.926660 3.452490 7.857407 4.313113 46 H 2.745295 4.784960 4.142603 8.473591 5.016051 47 H 2.699471 4.527520 4.395829 9.379249 5.559914 48 H 3.427649 5.714219 5.375813 10.151181 6.475851 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893686 6.682491 27 C 8.709647 9.623444 9.377888 8.150413 7.057275 28 C 10.086566 11.005063 10.741863 9.496085 8.423458 29 C 10.820813 11.836202 11.701160 10.515104 9.365093 30 C 10.277853 11.387053 11.412435 10.324430 9.092504 31 C 8.921399 10.049845 10.130361 9.091863 7.832085 32 H 8.938112 9.501667 9.225493 8.337918 7.698447 33 H 8.978841 10.029896 10.219495 9.387432 8.259633 34 H 5.154793 6.032435 5.850375 4.711603 3.528598 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235940 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291208 9.093174 8.715189 7.431275 6.435701 42 H 11.895526 12.902298 12.741571 11.536102 10.405665 43 H 10.987078 12.146548 12.256955 11.219063 9.957266 44 H 6.704991 7.876259 8.210049 7.452332 6.204451 45 H 5.303684 6.351528 6.569727 5.802716 4.636762 46 H 6.366117 7.340964 7.213173 6.059881 4.840199 47 H 6.751260 7.895275 8.042115 7.079215 5.778772 48 H 7.782363 8.869585 8.853206 7.735903 6.466312 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153504 5.153251 5.736254 6.288615 6.283288 33 H 3.376237 4.281198 4.708286 4.423124 3.540919 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110482 37 H 8.322776 9.153673 10.512759 11.131994 10.466615 38 H 10.034781 10.649476 12.031937 12.830868 12.333503 39 H 8.112804 8.187434 9.485100 10.598486 10.547781 40 H 5.856724 6.111267 7.459370 8.456310 8.280000 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739171 0.000000 33 H 2.919820 4.151888 0.000000 34 H 4.416840 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760879 9.333939 8.027180 5.261099 5.198824 37 H 9.092237 9.379531 9.047708 5.700493 6.826215 38 H 10.981854 10.316942 10.832709 7.061368 8.935766 39 H 9.387656 8.350496 9.762138 4.972639 8.039953 40 H 7.076327 7.173779 7.733705 2.705598 5.586093 41 H 3.358089 5.071130 4.978628 3.152771 4.414233 42 H 3.376667 6.974624 5.196630 6.903841 5.945103 43 H 2.129151 6.963894 3.774049 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390064 3.254260 46 H 4.352828 7.437198 6.381845 2.560854 3.053911 47 H 4.501098 8.582597 6.690339 3.847683 2.510264 48 H 3.199827 7.603748 5.766101 3.659104 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267788 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846346 10.142965 7.364175 5.437884 42 H 10.992450 12.210114 13.901709 11.580872 9.477865 43 H 9.605451 11.090990 13.059179 11.496329 9.191057 44 H 5.524095 6.711358 8.681662 7.993066 5.787291 45 H 4.824067 5.490455 7.199777 6.328456 4.282843 46 H 5.802478 6.807020 8.362274 6.283870 3.965575 47 H 5.430532 6.941641 8.820985 7.491696 5.123304 48 H 6.718704 8.074663 9.859148 7.989132 5.622518 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074914 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190589179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792162117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000017 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2370 627. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000044 0.000003841 0.000001207 2 9 0.000002215 0.000003258 0.000001495 3 9 -0.000001414 -0.000001101 -0.000000634 4 8 -0.000000668 -0.000000850 -0.000000396 5 7 0.000003273 -0.000000845 0.000000400 6 7 0.000003236 -0.000002578 -0.000000121 7 7 0.000005279 -0.000002043 0.000000403 8 7 -0.000001118 0.000000744 0.000000040 9 7 -0.000003089 -0.000005901 -0.000002488 10 6 0.000004412 -0.000003186 -0.000000147 11 6 0.000004577 -0.000000548 0.000000772 12 6 0.000002192 0.000000418 0.000000583 13 6 0.000000295 0.000000728 0.000000294 14 6 -0.000000695 0.000002311 0.000000582 15 6 -0.000002644 0.000002548 0.000000269 16 6 -0.000000667 0.000002185 0.000000545 17 6 -0.000000359 0.000002535 0.000000728 18 6 -0.000000983 0.000000942 0.000000119 19 6 -0.000002790 -0.000004682 -0.000002110 20 6 -0.000001420 -0.000000500 -0.000000486 21 6 -0.000000965 -0.000000520 -0.000000348 22 6 -0.000001392 -0.000001897 -0.000000888 23 6 -0.000002313 -0.000003295 -0.000001484 24 6 -0.000002733 -0.000003318 -0.000001605 25 6 -0.000002285 -0.000001936 -0.000001069 26 6 0.000000292 0.000000896 0.000000369 27 6 -0.000000578 -0.000000229 -0.000000184 28 6 -0.000000545 0.000000029 -0.000000160 29 6 0.000000414 0.000001275 0.000000513 30 6 0.000001354 0.000002376 0.000001049 31 6 0.000001328 0.000002152 0.000000920 32 1 0.000004643 -0.000004627 -0.000000522 33 1 0.000004897 0.000000759 0.000001233 34 1 -0.000000896 -0.000000819 -0.000000457 35 1 0.000000021 0.000003456 0.000001108 36 1 -0.000000223 0.000003015 0.000000914 37 1 -0.000000300 0.000000568 0.000000117 38 1 -0.000001084 -0.000001874 -0.000000841 39 1 -0.000003400 -0.000004407 -0.000002092 40 1 -0.000002623 -0.000001935 -0.000001144 41 1 -0.000001307 -0.000001267 -0.000000662 42 1 0.000000425 0.000001406 0.000000549 43 1 0.000002104 0.000003424 0.000001517 44 1 0.000002889 0.000001652 0.000001117 45 1 0.000002111 -0.000000017 0.000000405 46 1 -0.000003381 0.000001409 -0.000000241 47 1 -0.000003341 0.000003697 0.000000499 48 1 -0.000002700 0.000002752 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005901 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 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= -6.37D-12 DEPred=-3.82D-11 R= 1.67D-01 Trust test= 1.67D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-9.67750655D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74208 0.25792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 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-3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 -0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D123 -0.01639 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.742979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100695 6.703117 2 9 0 -1.707142 11.025978 3.033194 3 9 0 2.316911 9.183279 -0.078965 4 8 0 1.179269 8.317542 4.484319 5 7 0 1.080570 11.284222 4.983510 6 7 0 2.361960 11.070303 5.345131 7 7 0 2.167752 13.017916 4.215784 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572284 4.011920 12.032584 10 6 0 2.969805 12.137015 4.863591 11 6 0 0.986143 12.441976 4.309052 12 6 0 0.046438 10.312770 5.238648 13 6 0 0.063907 9.133633 4.236210 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256760 7.085934 3.485359 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169909 7.374464 8.070359 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818155 4.523530 11.316127 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204448 6.282058 10.080700 22 6 0 0.690303 5.670416 10.936741 23 6 0 1.888760 5.153187 10.434662 24 6 0 2.176261 5.255908 9.071129 25 6 0 1.271761 5.867263 8.223113 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178809 1.991252 28 6 0 1.313094 9.636222 0.689992 29 6 0 0.414741 10.538065 0.151302 30 6 0 -0.614916 11.000264 0.959063 31 6 0 -0.705587 10.541007 2.257559 32 1 0 4.028921 12.287449 4.991154 33 1 0 0.050758 12.814642 3.926043 34 1 0 1.005183 7.864194 5.326177 35 1 0 -2.084650 8.969942 4.122702 36 1 0 -2.727079 7.230740 8.979680 37 1 0 -1.118468 6.693133 10.485079 38 1 0 0.472198 5.595950 11.992049 39 1 0 3.102195 4.855669 8.684528 40 1 0 1.487694 5.941780 7.167867 41 1 0 1.940030 8.476315 2.378071 42 1 0 0.523894 10.870663 -0.869993 43 1 0 -1.342562 11.711130 0.596729 44 1 0 -0.908174 10.830490 5.204898 45 1 0 0.196285 9.918734 6.241035 46 1 0 -0.403628 6.452333 3.719982 47 1 0 -2.170079 6.510799 3.625975 48 1 0 -1.192580 7.383742 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842753 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380452 3.412002 5.618821 3.010003 0.000000 6 N 6.194139 4.680236 5.743144 3.117282 1.348515 7 N 7.487578 4.514548 5.759476 4.810689 2.185650 8 N 2.551247 5.225001 7.395851 2.800231 4.520609 9 N 9.329093 12.572126 13.229079 9.013391 10.429979 10 C 7.358579 5.143791 5.794798 4.235356 2.076258 11 C 6.300200 3.299493 5.625366 4.132671 1.343207 12 C 3.965936 2.906499 5.891333 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753543 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996606 5.948147 18 C 2.538659 6.272749 8.765815 4.104598 5.463182 19 C 8.172584 11.461550 12.321227 7.984616 9.424872 20 C 3.975885 7.546078 9.495910 4.779375 6.238431 21 C 4.689342 8.627295 10.862464 6.113703 7.256326 22 C 6.060637 9.843568 11.676122 6.991432 8.191952 23 C 6.749771 10.109496 11.267710 6.776659 8.243654 24 C 6.283675 9.210384 9.958324 5.604143 7.365442 25 C 4.971441 7.900725 9.000710 4.471130 6.314668 26 C 5.202101 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828647 2.344278 3.602020 4.779490 4.376240 31 C 5.526338 1.356437 4.054412 3.668097 3.342683 32 H 8.275948 6.190907 6.186514 4.912999 3.114369 33 H 6.216883 2.662088 5.861940 4.670023 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014411 36 H 2.443359 7.127749 10.550511 6.053840 6.848232 37 H 4.411790 8.640062 11.384273 6.627777 7.495407 38 H 6.754910 10.700271 12.727186 8.017046 9.046888 39 H 7.106425 9.650907 9.805288 5.772692 7.688355 40 H 4.913499 7.290512 7.981948 3.597333 5.786092 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263174 2.557091 4.498704 5.743642 5.029679 44 H 3.697301 2.322254 6.405754 3.345379 2.051825 45 H 3.621525 3.890921 6.706739 2.572183 2.056183 46 H 4.225620 4.805107 5.412152 2.562963 5.210229 47 H 3.540006 4.577394 6.403265 3.901180 5.932553 48 H 4.648212 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798351 12.007624 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852401 0.000000 11 C 2.201777 1.317803 5.759597 11.722070 2.082169 12 C 2.438614 3.586647 3.289185 9.914124 3.466210 13 C 3.203348 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009660 5.716440 15 C 5.694654 6.888339 3.133741 10.287094 6.728803 16 C 4.966560 6.461944 1.301183 8.865993 6.184525 17 C 6.451661 8.094542 2.300774 7.744592 7.705966 18 C 5.729323 7.612617 1.376286 6.844229 7.034463 19 C 8.872494 11.090199 6.465631 1.159209 9.981151 20 C 6.207568 8.282582 2.455603 5.378171 7.503031 21 C 7.206897 9.241015 3.728764 4.819448 8.460179 22 C 7.951057 10.066771 4.867130 3.501042 9.159486 23 C 7.819176 10.030267 5.070980 2.586522 8.998853 24 C 6.908309 9.155502 4.228859 3.502371 8.104487 25 C 6.045075 8.245807 2.849542 4.821491 7.312970 26 C 3.636331 4.166633 4.412749 11.318213 4.269686 27 C 4.016408 4.537237 5.171993 11.535199 4.479396 28 C 4.982672 4.959587 6.514443 12.860447 5.139804 29 C 5.572324 5.073728 7.181166 13.918531 5.593805 30 C 5.301348 4.735018 6.659632 13.747453 5.421049 31 C 4.384416 4.269169 5.337223 12.509207 4.779869 32 H 2.094159 2.144465 6.873708 10.875414 1.077325 33 H 3.224622 2.146377 6.090483 12.474176 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338291 8.952401 3.340273 7.704739 8.571360 37 H 7.595529 9.492428 4.074237 5.620216 8.828984 38 H 8.815966 10.882591 5.825164 3.481570 9.991921 39 H 7.093743 9.352280 4.862516 3.484591 8.224055 40 H 5.512573 7.697336 2.492323 5.633413 6.774015 41 H 3.963615 4.904609 4.925248 10.761259 4.543014 42 H 6.484297 5.760043 8.249715 14.926872 6.360826 43 H 6.056523 5.208412 7.413728 14.635995 6.081448 44 H 3.281913 3.901859 3.765098 10.638829 4.106363 45 H 2.611303 4.194431 2.693098 8.934756 3.809270 46 H 5.622742 7.068571 2.925822 9.532200 6.708465 47 H 6.654619 7.842655 3.442576 10.482853 7.720389 48 H 5.887552 6.796170 4.133660 11.228721 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056045 4.643751 4.773396 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731131 8.839314 8.886178 8.882825 9.191942 20 C 7.543387 5.242827 5.252543 4.913264 5.438677 21 C 8.524906 6.305161 6.508576 6.130834 6.726969 22 C 9.479863 7.377958 7.568577 7.321300 7.830571 23 C 9.563695 7.550762 7.589127 7.509244 7.869093 24 C 8.702490 6.692974 6.547918 6.559342 6.807015 25 C 7.656912 5.492812 5.293721 5.201152 5.506804 26 C 3.283848 2.527462 1.516873 2.516005 3.004834 27 C 4.009351 3.634206 2.525313 3.555684 3.569901 28 C 4.590942 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694077 4.707776 5.892529 34 H 4.689456 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922107 5.584499 5.823325 4.937121 5.689497 37 H 8.696085 6.479492 6.811932 6.305565 7.012097 38 H 10.303429 8.248520 8.534339 8.253698 8.807561 39 H 9.009690 7.140847 6.878932 7.027151 7.141844 40 H 7.118773 4.990457 4.561766 4.567497 4.733074 41 H 4.512766 3.891165 2.721137 3.781800 3.657692 42 H 5.431870 6.152618 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265299 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715895 32 H 7.053435 8.487898 7.718809 10.087105 8.021646 33 H 5.477093 7.190428 7.022122 11.446151 8.014732 34 H 2.480548 4.225113 3.214554 7.094111 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970450 9.581588 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560187 9.809272 44 H 3.046101 4.663363 4.600722 9.539937 5.745623 45 H 2.628580 3.926654 3.452490 7.857416 4.313117 46 H 2.745294 4.784962 4.142600 8.473582 5.016046 47 H 2.699471 4.527524 4.395828 9.379241 5.559911 48 H 3.427649 5.714221 5.375811 10.151174 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893690 6.682495 27 C 8.709643 9.623440 9.377886 8.150414 7.057277 28 C 10.086563 11.005059 10.741861 9.496086 8.423459 29 C 10.820810 11.836200 11.701159 10.515105 9.365095 30 C 10.277852 11.387051 11.412436 10.324433 9.092507 31 C 8.921397 10.049844 10.130363 9.091867 7.832089 32 H 8.938099 9.501657 9.225495 8.337932 7.698459 33 H 8.978842 10.029899 10.219505 9.387445 8.259645 34 H 5.154789 6.032432 5.850374 4.711607 3.528602 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291203 9.093169 8.715186 7.431275 6.435701 42 H 11.895523 12.902295 12.741570 11.536103 10.405666 43 H 10.987077 12.146548 12.256957 11.219067 9.957269 44 H 6.704991 7.876262 8.210057 7.452344 6.204462 45 H 5.303681 6.351528 6.569735 5.802730 4.636777 46 H 6.366114 7.340960 7.213165 6.059870 4.840188 47 H 6.751260 7.895273 8.042108 7.079204 5.778761 48 H 7.782361 8.869582 8.853199 7.735894 6.466304 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153509 5.153257 5.736262 6.288624 6.283297 33 H 3.376231 4.281190 4.708277 4.423116 3.540913 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322770 9.153668 10.512754 11.131989 10.466611 38 H 10.034778 10.649471 12.031932 12.830865 12.333500 39 H 8.112809 8.187437 9.485102 10.598489 10.547786 40 H 5.856730 6.111272 7.459373 8.456314 8.280006 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913841 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919815 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760877 9.333927 8.027179 5.261096 5.198825 37 H 9.092233 9.379509 9.047702 5.700486 6.826215 38 H 10.981852 10.316926 10.832709 7.061363 8.935766 39 H 9.387662 8.350520 9.762157 4.972645 8.039954 40 H 7.076334 7.173802 7.733722 2.705608 5.586093 41 H 3.358089 5.071135 4.978620 3.152771 4.414233 42 H 3.376666 6.974635 5.196622 6.903841 5.945103 43 H 2.129151 6.963903 3.774045 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390066 3.254259 46 H 4.352828 7.437200 6.381842 2.560852 3.053911 47 H 4.501097 8.582599 6.690336 3.847682 2.510263 48 H 3.199827 7.603751 5.766096 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267792 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846340 10.142959 7.364177 5.437888 42 H 10.992449 12.210109 13.901705 11.580874 9.477869 43 H 9.605450 11.090987 13.059177 11.496335 9.191062 44 H 5.524092 6.711353 8.681662 7.993082 5.787307 45 H 4.824059 5.490445 7.199774 6.328475 4.282864 46 H 5.802480 6.807020 8.362270 6.283856 3.965561 47 H 5.430537 6.941646 8.820985 7.491682 5.123289 48 H 6.718706 8.074663 9.859145 7.989122 5.622508 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327995 47 H 4.723718 6.817597 6.074913 4.769186 4.904308 48 H 3.318258 5.105216 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190343844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791916779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1303 830. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000026 0.000003802 0.000001176 2 9 0.000002251 0.000003252 0.000001479 3 9 -0.000001343 -0.000001140 -0.000000693 4 8 -0.000000698 -0.000000854 -0.000000403 5 7 0.000003183 -0.000000757 0.000000312 6 7 0.000003192 -0.000002673 -0.000000141 7 7 0.000005257 -0.000002055 0.000000430 8 7 -0.000001125 0.000000782 0.000000065 9 7 -0.000003121 -0.000005859 -0.000002505 10 6 0.000004491 -0.000003083 -0.000000211 11 6 0.000004588 -0.000000594 0.000000896 12 6 0.000002182 0.000000386 0.000000568 13 6 0.000000315 0.000000814 0.000000223 14 6 -0.000000691 0.000002324 0.000000602 15 6 -0.000002645 0.000002553 0.000000270 16 6 -0.000000697 0.000002206 0.000000473 17 6 -0.000000303 0.000002495 0.000000714 18 6 -0.000000997 0.000000902 0.000000236 19 6 -0.000002549 -0.000004859 -0.000001905 20 6 -0.000001432 -0.000000485 -0.000000521 21 6 -0.000000959 -0.000000545 -0.000000421 22 6 -0.000001546 -0.000001850 -0.000000848 23 6 -0.000002431 -0.000003221 -0.000001531 24 6 -0.000002684 -0.000003277 -0.000001771 25 6 -0.000002370 -0.000001868 -0.000001061 26 6 0.000000171 0.000000986 0.000000356 27 6 -0.000000650 -0.000000220 -0.000000100 28 6 -0.000000599 0.000000065 -0.000000153 29 6 0.000000375 0.000001312 0.000000504 30 6 0.000001354 0.000002348 0.000001148 31 6 0.000001462 0.000002055 0.000000901 32 1 0.000004649 -0.000004636 -0.000000532 33 1 0.000004932 0.000000743 0.000001271 34 1 -0.000000877 -0.000000832 -0.000000443 35 1 0.000000033 0.000003440 0.000001123 36 1 -0.000000225 0.000003021 0.000000905 37 1 -0.000000309 0.000000534 0.000000120 38 1 -0.000001080 -0.000001907 -0.000000829 39 1 -0.000003347 -0.000004400 -0.000002082 40 1 -0.000002597 -0.000001921 -0.000001135 41 1 -0.000001284 -0.000001295 -0.000000673 42 1 0.000000429 0.000001406 0.000000549 43 1 0.000002117 0.000003429 0.000001512 44 1 0.000002929 0.000001640 0.000001121 45 1 0.000002114 -0.000000005 0.000000403 46 1 -0.000003388 0.000001406 -0.000000244 47 1 -0.000003346 0.000003685 0.000000496 48 1 -0.000002707 0.000002750 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000050 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 9.09D-13 DEPred=-3.74D-12 R=-2.43D-01 Trust test=-2.43D-01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.57989716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91211 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14949 -0.00000 0.00000 -0.00001 -0.00001 2.14949 A41 2.14807 0.00000 0.00000 0.00001 0.00001 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24756 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 -0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 -0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 0.00000 0.00000 -0.00000 -0.00000 2.06905 A73 2.07445 0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 -0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13344 -0.00000 0.00000 -0.00001 -0.00001 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00001 -0.00001 -3.11932 D5 1.22898 0.00000 0.00000 -0.00002 -0.00002 1.22896 D6 -0.86698 -0.00000 0.00000 -0.00002 -0.00002 -0.86700 D7 -2.94914 0.00000 0.00000 -0.00002 -0.00002 -2.94917 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 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0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.072691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901586 8.100633 6.703092 2 9 0 -1.707119 11.026003 3.033228 3 9 0 2.316874 9.183276 -0.078992 4 8 0 1.179260 8.317503 4.484291 5 7 0 1.080605 11.284190 4.983505 6 7 0 2.362006 11.070242 5.345072 7 7 0 2.167782 13.017893 4.215792 8 7 0 -0.478477 7.325603 6.511441 9 7 0 3.572297 4.012008 12.032630 10 6 0 2.969847 12.136961 4.863540 11 6 0 0.986168 12.441968 4.309091 12 6 0 0.046470 10.312743 5.238654 13 6 0 0.063910 9.133617 4.236204 14 6 0 -1.255971 8.316076 4.393500 15 6 0 -1.256797 7.085946 3.485343 16 6 0 -1.425142 7.892682 5.822005 17 6 0 -2.169933 7.374409 8.070337 18 6 0 -0.876130 7.028269 7.795041 19 6 0 2.818165 4.523598 11.316163 20 6 0 0.069861 6.386681 8.713200 21 6 0 -0.204493 6.282000 10.080690 22 6 0 0.690263 5.670381 10.936741 23 6 0 1.888765 5.153232 10.434686 24 6 0 2.176305 5.256012 9.071165 25 6 0 1.271799 5.867345 8.223139 26 6 0 0.189268 9.631600 2.808898 27 6 0 1.219453 9.178799 1.991235 28 6 0 1.313071 9.636226 0.689980 29 6 0 0.414728 10.538091 0.151309 30 6 0 -0.614913 11.000297 0.959085 31 6 0 -0.705579 10.541026 2.257577 32 1 0 4.028970 12.287376 4.991066 33 1 0 0.050773 12.814658 3.926128 34 1 0 1.005182 7.864165 5.326157 35 1 0 -2.084650 8.969960 4.122714 36 1 0 -2.727111 7.230668 8.979650 37 1 0 -1.118549 6.693010 10.485052 38 1 0 0.472127 5.595868 11.992039 39 1 0 3.102274 4.855836 8.684582 40 1 0 1.487765 5.941906 7.167903 41 1 0 1.940005 8.476288 2.378037 42 1 0 0.523876 10.870699 -0.869983 43 1 0 -1.342552 11.711180 0.596767 44 1 0 -0.908137 10.830473 5.204924 45 1 0 0.196330 9.918697 6.241034 46 1 0 -0.403672 6.452329 3.719949 47 1 0 -2.170124 6.510823 3.625962 48 1 0 -1.192624 7.383765 2.440332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842772 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650098 4.215773 4.781975 0.000000 5 N 5.380507 3.411986 5.618815 3.010013 0.000000 6 N 6.194207 4.680209 5.743096 3.117276 1.348515 7 N 7.487629 4.514525 5.759487 4.810711 2.185649 8 N 2.551247 5.224987 7.395860 2.800231 4.520590 9 N 9.329094 12.572096 13.229115 9.013397 10.429924 10 C 7.358642 5.143761 5.794761 4.235362 2.076258 11 C 6.300243 3.299481 5.625400 4.132698 1.343206 12 C 3.965986 2.906495 5.891331 2.415214 1.441612 13 C 3.993339 2.857415 4.868185 1.404135 2.493410 14 C 2.844060 3.065547 5.789684 2.436923 3.823270 15 C 3.753509 3.991397 5.465748 2.906717 5.033209 16 C 1.731891 4.204104 7.105637 2.958523 4.299323 17 C 1.712331 6.238654 9.477077 4.996623 5.948185 18 C 2.538659 6.272742 8.765827 4.104609 5.463186 19 C 8.172586 11.461522 12.321260 7.984622 9.424822 20 C 3.975885 7.546062 9.495928 4.779384 6.238415 21 C 4.689339 8.627292 10.862497 6.113732 7.256354 22 C 6.060634 9.843559 11.676158 6.991458 8.191962 23 C 6.749772 10.109471 11.267740 6.776666 8.243612 24 C 6.283678 9.210345 9.958340 5.604127 7.365354 25 C 4.971445 7.900689 9.000720 4.471109 6.314585 26 C 5.202113 2.364523 3.614915 2.348164 2.873056 27 C 6.351928 3.614240 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604800 29 C 7.737247 3.611889 2.346640 4.928514 4.934590 30 C 6.828655 2.344278 3.602020 4.779490 4.376224 31 C 5.526352 1.356436 4.054412 3.668096 3.342668 32 H 8.276017 6.190873 6.186453 4.912999 3.114369 33 H 6.216911 2.662093 5.862008 4.670057 2.126248 34 H 4.149061 4.755137 5.716312 0.971883 3.437975 35 H 2.842791 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127755 10.550519 6.053858 6.848278 37 H 4.411785 8.640078 11.384314 6.627823 7.495481 38 H 6.754906 10.700270 12.727230 8.017083 9.046922 39 H 7.106429 9.650856 9.805296 5.772656 7.688228 40 H 4.913507 7.290464 7.981942 3.597278 5.785963 41 H 6.502939 4.497981 2.584348 2.245051 3.925729 42 H 8.761194 4.498501 2.586098 5.967964 5.894425 43 H 7.263183 2.557091 4.498704 5.743642 5.029660 44 H 3.697346 2.322255 6.405757 3.345379 2.051824 45 H 3.621593 3.890921 6.706734 2.572182 2.056184 46 H 4.225591 4.805107 5.412153 2.562961 5.210234 47 H 3.539952 4.577397 6.403268 3.901179 5.932554 48 H 4.648180 3.725873 4.679937 3.267334 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842632 6.683925 0.000000 9 N 9.798311 12.007564 7.607378 0.000000 10 C 1.318799 1.356072 6.144565 10.852356 0.000000 11 C 2.201777 1.317803 5.759577 11.722003 2.082169 12 C 2.438614 3.586648 3.289159 9.914073 3.466210 13 C 3.203335 4.417499 2.956316 9.966139 4.225884 14 C 4.645501 5.818999 2.463983 10.009670 5.716436 15 C 5.694642 6.888345 3.133766 10.287146 6.728796 16 C 4.966573 6.461951 1.301182 8.865996 6.184536 17 C 6.451722 8.094578 2.300774 7.744593 7.706022 18 C 5.729347 7.612622 1.376286 6.844231 7.034484 19 C 8.872461 11.090145 6.465634 1.159209 9.981114 20 C 6.207573 8.282567 2.455604 5.378173 7.503034 21 C 7.206959 9.241048 3.728768 4.819448 8.460239 22 C 7.951100 10.066785 4.867134 3.501042 9.159526 23 C 7.819152 10.030223 5.070983 2.586523 8.998826 24 C 6.908222 9.155409 4.228860 3.502373 8.104398 25 C 6.044995 8.245723 2.849542 4.821492 7.312889 26 C 3.636298 4.166635 4.412746 11.318212 4.269661 27 C 4.016368 4.537249 5.171998 11.535216 4.479368 28 C 4.982625 4.959592 6.514448 12.860468 5.139765 29 C 5.572275 5.073720 7.181168 13.918541 5.593759 30 C 5.301304 4.735000 6.659628 13.747447 5.421004 31 C 4.384379 4.269155 5.337216 12.509195 4.779834 32 H 2.094159 2.144465 6.873704 10.875380 1.077325 33 H 3.224622 2.146377 6.090457 12.474099 3.139906 34 H 3.481417 5.398654 1.973877 8.148986 4.725538 35 H 5.067356 5.871763 3.315075 10.915544 6.010546 36 H 7.338365 8.952446 3.340273 7.704739 8.571430 37 H 7.595646 9.492510 4.074242 5.620214 8.829099 38 H 8.816042 10.882634 5.825168 3.481569 9.991997 39 H 7.093600 9.352141 4.862516 3.484594 8.223908 40 H 5.512426 7.697206 2.492321 5.633414 6.773873 41 H 3.963582 4.904631 4.925257 10.761289 4.542998 42 H 6.484246 5.760033 8.249718 14.926886 6.360777 43 H 6.056480 5.208386 7.413722 14.635981 6.081400 44 H 3.281916 3.901854 3.765064 10.638765 4.106363 45 H 2.611314 4.194430 2.693069 8.934691 3.809276 46 H 5.622733 7.068583 2.925856 9.532269 6.708463 47 H 6.654611 7.842658 3.442605 10.482917 7.720384 48 H 5.887532 6.796175 4.133682 11.228776 6.766903 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435267 1.547756 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864846 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891823 2.504388 1.499503 2.477731 17 C 7.056068 4.643778 4.773410 3.903997 4.683930 18 C 6.702845 4.263107 4.240458 3.656940 4.326862 19 C 10.731070 8.839266 8.886170 8.882834 9.191990 20 C 7.543361 5.242803 5.252541 4.913268 5.438703 21 C 8.524919 6.305172 6.508593 6.130840 6.726981 22 C 9.479858 7.377954 7.568588 7.321307 7.830594 23 C 9.563643 7.550719 7.589119 7.509252 7.869137 24 C 8.702398 6.692897 6.547891 6.559349 6.807074 25 C 7.656829 5.492736 5.293692 5.201158 5.506859 26 C 3.283869 2.527461 1.516873 2.516005 3.004835 27 C 4.009383 3.634205 2.525312 3.555684 3.569902 28 C 4.590971 4.769946 3.793247 4.696683 4.574080 29 C 4.608518 5.105631 4.333818 5.071958 5.082035 30 C 3.983015 4.384617 3.832075 4.405814 4.702780 31 C 3.268684 3.082938 2.547131 3.132969 3.707941 32 H 3.122121 4.452054 5.122276 6.637688 7.567127 33 H 1.077275 2.825299 3.694101 4.707786 5.892552 34 H 4.689464 2.631031 1.919766 2.487345 3.018406 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922134 5.584532 5.823341 4.937118 5.689480 37 H 8.696141 6.479540 6.811966 6.305572 7.012093 38 H 10.303447 8.248534 8.534360 8.253706 8.807576 39 H 9.009563 7.140742 6.878890 7.027158 7.141917 40 H 7.118652 4.990346 4.561715 4.567503 4.733149 41 H 4.512803 3.891166 2.721139 3.781801 3.657693 42 H 5.431888 6.152615 5.413148 6.115407 6.038544 43 H 4.442784 5.043026 4.676266 5.094055 5.453807 44 H 2.643450 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157135 2.844460 4.210688 46 H 6.176934 4.172756 2.770281 2.157229 1.088271 47 H 6.753319 4.687074 3.498907 2.164192 1.088442 48 H 5.815910 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716356 6.598760 5.685023 0.000000 20 C 3.586375 2.530920 1.466134 4.218965 0.000000 21 C 4.713882 3.016261 2.496438 3.708751 1.398663 22 C 5.964402 4.393257 3.764004 2.446843 2.417047 23 C 6.305822 5.195844 4.257714 1.427314 2.791652 24 C 5.520823 4.937514 3.753231 2.447127 2.417365 25 C 4.140160 3.760334 2.478833 3.709946 1.398043 26 C 3.835227 6.192211 5.724860 10.265297 6.738289 27 C 4.829365 7.190218 6.534555 10.544243 7.369009 28 C 6.072515 8.468577 7.878828 11.887810 8.745123 29 C 6.522277 8.910687 8.509512 12.907540 9.521508 30 C 5.827669 8.132345 7.910470 12.688684 9.048794 31 C 4.498515 6.779378 6.559882 11.431718 7.715890 32 H 7.053448 8.487965 7.718840 10.087078 8.021660 33 H 5.477090 7.190431 7.022102 11.446079 8.014693 34 H 2.480555 4.225132 3.214567 7.094114 3.811803 35 H 2.117326 4.258730 4.326276 9.775143 5.691029 36 H 3.479096 1.076086 2.206897 6.598304 2.933660 37 H 4.824648 2.720398 2.721641 4.571084 2.155369 38 H 6.851592 5.052073 4.635123 2.666546 3.396762 39 H 6.157456 5.875089 4.619355 2.667642 3.397033 40 H 3.755262 4.030533 2.676095 4.581443 2.143879 41 H 4.850332 7.106898 6.274655 9.812493 6.928072 42 H 7.579575 9.970455 9.581593 13.930241 10.590087 43 H 6.472314 8.680229 8.600136 13.560175 9.809265 44 H 3.046096 4.663378 4.600705 9.539876 5.745587 45 H 2.628591 3.926696 3.452489 7.857356 4.313089 46 H 2.745297 4.784953 4.142619 8.473647 5.016084 47 H 2.699469 4.527499 4.395838 9.379300 5.559940 48 H 3.427649 5.714208 5.375822 10.151225 6.475873 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382392 0.000000 26 C 8.015848 9.055610 9.005370 7.893672 6.682476 27 C 8.709670 9.623467 9.377901 8.150413 7.057272 28 C 10.086589 11.005086 10.741878 9.496089 8.423458 29 C 10.820829 11.836218 11.701167 10.515100 9.365088 30 C 10.277862 11.387059 11.412431 10.324415 9.092489 31 C 8.921406 10.049848 10.130352 9.091843 7.832065 32 H 8.938178 9.501718 9.225480 8.337845 7.698382 33 H 8.978831 10.029872 10.219441 9.387354 8.259561 34 H 5.154817 6.032455 5.850379 4.711589 3.528580 35 H 6.801293 8.063394 8.378330 7.512410 6.140476 36 H 2.911333 4.235935 5.266800 5.286883 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384476 2.137041 1.079686 41 H 8.291238 9.093205 8.715212 7.431284 6.435705 42 H 11.895542 12.902315 12.741581 11.536102 10.405662 43 H 10.987082 12.146549 12.256946 11.219044 9.957248 44 H 6.704984 7.876240 8.210002 7.452262 6.204384 45 H 5.303695 6.351521 6.569681 5.802635 4.636683 46 H 6.366138 7.340996 7.213224 6.059948 4.840261 47 H 6.751265 7.895292 8.042160 7.079281 5.778835 48 H 7.782375 8.869607 8.853244 7.735953 6.466357 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153476 5.153215 5.736204 6.288560 6.283239 33 H 3.376276 4.281249 4.708341 4.423175 3.540958 34 H 3.182159 3.591083 4.972840 5.854705 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235186 8.258845 9.530394 9.937293 9.110485 37 H 8.322802 9.153706 10.512790 11.132019 10.466634 38 H 10.034800 10.649506 12.031967 12.830890 12.333515 39 H 8.112779 8.187424 9.485095 10.598475 10.547757 40 H 5.856693 6.111249 7.459357 8.456294 8.279976 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862817 3.371417 2.159306 1.079855 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444130 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613395 4.718593 5.486203 5.324566 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664250 3.040057 3.796817 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739134 0.000000 33 H 2.919852 4.151888 0.000000 34 H 4.416840 5.368461 5.232433 0.000000 35 H 2.801575 7.009681 4.402315 3.495443 0.000000 36 H 7.760884 9.334010 8.027183 5.261116 5.198819 37 H 9.092256 9.379647 9.047728 5.700530 6.826214 38 H 10.981864 10.317027 10.832700 7.061395 8.935764 39 H 9.387625 8.350366 9.762037 4.972610 8.039952 40 H 7.076295 7.173656 7.733612 2.705548 5.586093 41 H 3.358089 5.071103 4.978678 3.152776 4.414233 42 H 3.376666 6.974565 5.196680 6.903844 5.945102 43 H 2.129151 6.963843 3.774078 6.532879 4.527394 44 H 2.968445 5.152022 2.547904 3.531922 2.452931 45 H 4.131424 4.675703 3.710332 2.390052 3.254266 46 H 4.352829 7.437192 6.381869 2.560870 3.053911 47 H 4.501100 8.582589 6.690352 3.847696 2.510264 48 H 3.199829 7.603729 5.766127 3.659115 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267771 0.000000 38 H 4.688516 2.450506 0.000000 39 H 6.301477 4.942898 4.290057 0.000000 40 H 4.765345 4.284916 4.942019 2.467084 0.000000 41 H 8.180149 8.846385 10.143004 7.364173 5.437870 42 H 10.992453 12.210138 13.901731 11.580865 9.477853 43 H 9.605452 11.091005 13.059185 11.496302 9.191030 44 H 5.524112 6.711381 8.681656 7.992978 5.787203 45 H 4.824109 5.490506 7.199790 6.328349 4.282728 46 H 5.802467 6.807026 8.362298 6.283950 3.965659 47 H 5.430505 6.941622 8.820991 7.491782 5.123393 48 H 6.718688 8.074662 9.859163 7.989195 5.622577 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652461 6.241537 4.711632 0.000000 45 H 4.477019 7.181933 6.118734 1.767684 0.000000 46 H 3.374901 6.438153 6.187994 4.650568 4.328000 47 H 4.723719 6.817601 6.074916 4.769183 4.904316 48 H 3.318260 5.105219 4.706137 4.427607 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191055770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792628767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000022 -0.000024 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3562 3313. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000055 0.000004104 0.000001405 2 9 0.000002125 0.000003276 0.000001557 3 9 -0.000001733 -0.000000973 -0.000000418 4 8 -0.000000456 -0.000000823 -0.000000352 5 7 0.000003177 -0.000001097 0.000001130 6 7 0.000003414 -0.000002570 -0.000000616 7 7 0.000005133 -0.000002030 0.000000691 8 7 -0.000000890 0.000000800 -0.000000181 9 7 -0.000003080 -0.000005921 -0.000002555 10 6 0.000004259 -0.000003134 0.000000062 11 6 0.000004752 -0.000000799 -0.000000116 12 6 0.000002376 0.000000822 0.000000711 13 6 0.000000106 0.000000370 0.000000590 14 6 -0.000000564 0.000002459 0.000000575 15 6 -0.000002773 0.000002505 0.000000197 16 6 -0.000000969 0.000002013 0.000000747 17 6 -0.000000686 0.000002487 0.000000754 18 6 -0.000000968 0.000001133 -0.000000054 19 6 -0.000003084 -0.000004473 -0.000002239 20 6 -0.000001460 -0.000000549 -0.000000312 21 6 -0.000001036 -0.000000463 -0.000000110 22 6 -0.000001482 -0.000001858 -0.000000930 23 6 -0.000001929 -0.000003489 -0.000001484 24 6 -0.000002846 -0.000003283 -0.000001567 25 6 -0.000001923 -0.000002161 -0.000001160 26 6 0.000000744 0.000000628 0.000000325 27 6 -0.000000457 -0.000000339 -0.000000242 28 6 -0.000000165 -0.000000170 -0.000000431 29 6 0.000000529 0.000001200 0.000000560 30 6 0.000001213 0.000002550 0.000000953 31 6 0.000000919 0.000002422 0.000000819 32 1 0.000004651 -0.000004665 -0.000000489 33 1 0.000004852 0.000000961 0.000001214 34 1 -0.000000986 -0.000000770 -0.000000535 35 1 0.000000014 0.000003430 0.000001045 36 1 -0.000000225 0.000002909 0.000000927 37 1 -0.000000243 0.000000567 0.000000098 38 1 -0.000001120 -0.000001859 -0.000000765 39 1 -0.000003413 -0.000004403 -0.000002108 40 1 -0.000002639 -0.000001935 -0.000001169 41 1 -0.000001429 -0.000001158 -0.000000611 42 1 0.000000457 0.000001416 0.000000481 43 1 0.000002086 0.000003426 0.000001540 44 1 0.000002787 0.000001654 0.000001150 45 1 0.000002099 -0.000000131 0.000000412 46 1 -0.000003303 0.000001417 -0.000000229 47 1 -0.000003251 0.000003798 0.000000523 48 1 -0.000002638 0.000002707 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005921 RMS 0.000002050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000111 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= 1.82D-11 DEPred=-3.07D-11 R=-5.92D-01 Trust test=-5.92D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.98282695D-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: 0.33622 0.66378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 -0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 -0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.611905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901570 8.100676 6.703110 2 9 0 -1.707134 11.025987 3.033206 3 9 0 2.316897 9.183275 -0.078974 4 8 0 1.179266 8.317530 4.484310 5 7 0 1.080582 11.284212 4.983508 6 7 0 2.361976 11.070283 5.345111 7 7 0 2.167763 13.017908 4.215785 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572289 4.011949 12.032599 10 6 0 2.969820 12.136997 4.863574 11 6 0 0.986152 12.441973 4.309063 12 6 0 0.046449 10.312762 5.238650 13 6 0 0.063908 9.133628 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256773 7.085939 3.485354 16 6 0 -1.425139 7.892690 5.822009 17 6 0 -2.169917 7.374446 8.070352 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818159 4.523552 11.316139 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204465 6.282035 10.080696 22 6 0 0.690288 5.670401 10.936740 23 6 0 1.888761 5.153202 10.434670 24 6 0 2.176277 5.255946 9.071141 25 6 0 1.271775 5.867294 8.223122 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219464 9.178805 1.991247 28 6 0 1.313086 9.636222 0.689988 29 6 0 0.414736 10.538073 0.151305 30 6 0 -0.614915 11.000275 0.959070 31 6 0 -0.705584 10.541013 2.257565 32 1 0 4.028938 12.287424 4.991124 33 1 0 0.050764 12.814647 3.926069 34 1 0 1.005182 7.864184 5.326171 35 1 0 -2.084650 8.969949 4.122706 36 1 0 -2.727091 7.230715 8.979670 37 1 0 -1.118498 6.693085 10.485069 38 1 0 0.472171 5.595916 11.992045 39 1 0 3.102225 4.855731 8.684547 40 1 0 1.487720 5.941828 7.167880 41 1 0 1.940021 8.476305 2.378060 42 1 0 0.523888 10.870673 -0.869990 43 1 0 -1.342559 11.711147 0.596741 44 1 0 -0.908161 10.830485 5.204908 45 1 0 0.196301 9.918722 6.241035 46 1 0 -0.403643 6.452333 3.719972 47 1 0 -2.170094 6.510807 3.625972 48 1 0 -1.192595 7.383750 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842760 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380471 3.411996 5.618819 3.010006 0.000000 6 N 6.194162 4.680227 5.743129 3.117280 1.348515 7 N 7.487596 4.514540 5.759480 4.810695 2.185650 8 N 2.551247 5.224996 7.395853 2.800231 4.520603 9 N 9.329093 12.572116 13.229090 9.013392 10.429961 10 C 7.358600 5.143781 5.794787 4.235358 2.076258 11 C 6.300215 3.299488 5.625377 4.132679 1.343207 12 C 3.965953 2.906498 5.891333 2.415213 1.441611 13 C 3.993326 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823270 15 C 3.753531 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238651 9.477072 4.996612 5.948161 18 C 2.538659 6.272747 8.765818 4.104602 5.463184 19 C 8.172585 11.461541 12.321237 7.984618 9.424856 20 C 3.975885 7.546073 9.495915 4.779378 6.238426 21 C 4.689341 8.627295 10.862476 6.113714 7.256339 22 C 6.060636 9.843566 11.676134 6.991441 8.191958 23 C 6.749772 10.109488 11.267719 6.776661 8.243640 24 C 6.283676 9.210370 9.958328 5.604136 7.365411 25 C 4.971443 7.900712 9.000712 4.471122 6.314638 26 C 5.202105 2.364523 3.614915 2.348164 2.873060 27 C 6.351923 3.614240 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376234 31 C 5.526343 1.356436 4.054412 3.668096 3.342678 32 H 8.275971 6.190896 6.186495 4.912999 3.114369 33 H 6.216893 2.662089 5.861961 4.670034 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127752 10.550514 6.053846 6.848249 37 H 4.411788 8.640070 11.384288 6.627794 7.495438 38 H 6.754908 10.700273 12.727202 8.017060 9.046904 39 H 7.106427 9.650888 9.805288 5.772678 7.688308 40 H 4.913502 7.290494 7.981943 3.597312 5.786044 41 H 6.502934 4.497981 2.584349 2.245050 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029672 44 H 3.697316 2.322255 6.405756 3.345379 2.051825 45 H 3.621548 3.890921 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412151 2.562962 5.210230 47 H 3.539988 4.577396 6.403265 3.901180 5.932553 48 H 4.648201 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798338 12.007604 7.607376 0.000000 10 C 1.318799 1.356072 6.144572 10.852386 0.000000 11 C 2.201777 1.317803 5.759590 11.722048 2.082169 12 C 2.438614 3.586648 3.289176 9.914107 3.466210 13 C 3.203344 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009663 5.716439 15 C 5.694650 6.888340 3.133749 10.287110 6.728801 16 C 4.966565 6.461947 1.301183 8.865994 6.184529 17 C 6.451683 8.094555 2.300774 7.744593 7.705986 18 C 5.729332 7.612620 1.376286 6.844230 7.034471 19 C 8.872483 11.090181 6.465632 1.159209 9.981139 20 C 6.207570 8.282578 2.455603 5.378172 7.503033 21 C 7.206921 9.241031 3.728766 4.819448 8.460203 22 C 7.951075 10.066779 4.867131 3.501042 9.159503 23 C 7.819168 10.030253 5.070981 2.586523 8.998844 24 C 6.908277 9.155469 4.228859 3.502372 8.104455 25 C 6.045046 8.245776 2.849542 4.821491 7.312941 26 C 3.636320 4.166633 4.412748 11.318212 4.269678 27 C 4.016395 4.537241 5.171995 11.535204 4.479387 28 C 4.982657 4.959589 6.514444 12.860453 5.139792 29 C 5.572308 5.073725 7.181166 13.918533 5.593791 30 C 5.301334 4.735011 6.659630 13.747451 5.421034 31 C 4.384403 4.269164 5.337221 12.509203 4.779858 32 H 2.094159 2.144465 6.873708 10.875402 1.077325 33 H 3.224622 2.146377 6.090475 12.474151 3.139906 34 H 3.481425 5.398650 1.973875 8.148983 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338317 8.952418 3.340273 7.704740 8.571385 37 H 7.595574 9.492462 4.074239 5.620215 8.829028 38 H 8.815996 10.882611 5.825166 3.481569 9.991951 39 H 7.093691 9.352228 4.862516 3.484592 8.224001 40 H 5.512519 7.697287 2.492322 5.633413 6.773962 41 H 3.963605 4.904616 4.925251 10.761268 4.543009 42 H 6.484281 5.760039 8.249716 14.926876 6.360811 43 H 6.056509 5.208403 7.413726 14.635990 6.081432 44 H 3.281914 3.901858 3.765087 10.638808 4.106363 45 H 2.611306 4.194431 2.693089 8.934734 3.809272 46 H 5.622739 7.068574 2.925832 9.532222 6.708464 47 H 6.654616 7.842655 3.442585 10.482873 7.720388 48 H 5.887545 6.796171 4.133667 11.228738 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891821 2.504387 1.499503 2.477731 17 C 7.056054 4.643761 4.773401 3.903998 4.683938 18 C 6.702850 4.263111 4.240456 3.656938 4.326854 19 C 10.731111 8.839298 8.886175 8.882827 9.191957 20 C 7.543379 5.242820 5.252543 4.913265 5.438685 21 C 8.524914 6.305167 6.508583 6.130837 6.726972 22 C 9.479865 7.377959 7.568581 7.321302 7.830578 23 C 9.563679 7.550748 7.589124 7.509247 7.869107 24 C 8.702457 6.692947 6.547908 6.559344 6.807035 25 C 7.656882 5.492785 5.293710 5.201153 5.506822 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009361 3.634206 2.525313 3.555683 3.569901 28 C 4.590951 4.769948 3.793247 4.696682 4.574078 29 C 4.608504 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892536 34 H 4.689458 2.631038 1.919767 2.487342 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922118 5.584511 5.823331 4.937120 5.689491 37 H 8.696110 6.479512 6.811945 6.305568 7.012094 38 H 10.303440 8.248528 8.534347 8.253701 8.807565 39 H 9.009644 7.140809 6.878916 7.027152 7.141869 40 H 7.118728 4.990416 4.561746 4.567498 4.733099 41 H 4.512778 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115406 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182342 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176921 4.172755 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709946 1.398044 26 C 3.835226 6.192205 5.724858 10.265298 6.738288 27 C 4.829364 7.190211 6.534548 10.544231 7.369001 28 C 6.072513 8.468572 7.878822 11.887797 8.745115 29 C 6.522276 8.910684 8.509509 12.907533 9.521504 30 C 5.827669 8.132343 7.910470 12.688688 9.048795 31 C 4.498515 6.779374 6.559883 11.431726 7.715894 32 H 7.053440 8.487922 7.718820 10.087096 8.021651 33 H 5.477092 7.190431 7.022117 11.446128 8.014720 34 H 2.480550 4.225119 3.214559 7.094112 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571085 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667642 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274646 9.812473 6.928059 42 H 7.579574 9.970452 9.581589 13.930232 10.590082 43 H 6.472315 8.680228 8.600138 13.560183 9.809270 44 H 3.046099 4.663369 4.600717 9.539916 5.745611 45 H 2.628584 3.926669 3.452491 7.857396 4.313109 46 H 2.745295 4.784958 4.142606 8.473603 5.016058 47 H 2.699470 4.527514 4.395830 9.379260 5.559919 48 H 3.427649 5.714217 5.375814 10.151190 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015838 9.055602 9.005371 7.893683 6.682487 27 C 8.709653 9.623450 9.377890 8.150412 7.057274 28 C 10.086572 11.005069 10.741866 9.496085 8.423457 29 C 10.820818 11.836207 11.701162 10.515102 9.365091 30 C 10.277856 11.387055 11.412434 10.324426 9.092499 31 C 8.921402 10.049846 10.130359 9.091858 7.832080 32 H 8.938129 9.501681 9.225491 8.337900 7.698431 33 H 8.978842 10.029893 10.219484 9.387413 8.259616 34 H 5.154800 6.032440 5.850376 4.711599 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291215 9.093181 8.715194 7.431276 6.435701 42 H 11.895530 12.902302 12.741573 11.536101 10.405663 43 H 10.987080 12.146549 12.256953 11.219058 9.957261 44 H 6.704991 7.876257 8.210039 7.452315 6.204435 45 H 5.303689 6.351528 6.569717 5.802697 4.636743 46 H 6.366120 7.340970 7.213184 6.059896 4.840212 47 H 6.751259 7.895277 8.042125 7.079229 5.778786 48 H 7.782365 8.869589 8.853214 7.735913 6.466321 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153499 5.153244 5.736244 6.288604 6.283278 33 H 3.376245 4.281209 4.708297 4.423134 3.540926 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235180 8.258838 9.530389 9.937290 9.110483 37 H 8.322783 9.153682 10.512767 11.132001 10.466621 38 H 10.034787 10.649484 12.031945 12.830875 12.333507 39 H 8.112797 8.187430 9.485098 10.598482 10.547774 40 H 5.856715 6.111261 7.459365 8.456305 8.279993 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739164 0.000000 33 H 2.919826 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495441 0.000000 36 H 7.760880 9.333956 8.027182 5.261103 5.198823 37 H 9.092243 9.379562 9.047717 5.700503 6.826216 38 H 10.981857 10.316965 10.832711 7.061375 8.935766 39 H 9.387648 8.350463 9.762113 4.972631 8.039953 40 H 7.076319 7.173747 7.733681 2.705585 5.586092 41 H 3.358089 5.071126 4.978638 3.152772 4.414233 42 H 3.376666 6.974613 5.196640 6.903842 5.945102 43 H 2.129151 6.963884 3.774054 6.532879 4.527394 44 H 2.968444 5.152021 2.547914 3.531930 2.452933 45 H 4.131425 4.675696 3.710341 2.390061 3.254262 46 H 4.352828 7.437197 6.381850 2.560857 3.053911 47 H 4.501098 8.582595 6.690341 3.847686 2.510264 48 H 3.199828 7.603744 5.766106 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180140 8.846356 10.142974 7.364173 5.437879 42 H 10.992450 12.210121 13.901715 11.580869 9.477861 43 H 9.605451 11.090996 13.059182 11.496322 9.191049 44 H 5.524100 6.711366 8.681662 7.993045 5.787269 45 H 4.824077 5.490470 7.199783 6.328429 4.282814 46 H 5.802475 6.807020 8.362278 6.283888 3.965595 47 H 5.430525 6.941635 8.820984 7.491715 5.123325 48 H 6.718700 8.074662 9.859150 7.989146 5.622531 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477020 7.181936 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190604245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792177191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000019 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2356. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2356. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000033 0.000003854 0.000001236 2 9 0.000002199 0.000003261 0.000001504 3 9 -0.000001458 -0.000001084 -0.000000610 4 8 -0.000000631 -0.000000816 -0.000000392 5 7 0.000003417 -0.000000849 0.000000511 6 7 0.000003233 -0.000002582 -0.000000236 7 7 0.000005230 -0.000002017 0.000000468 8 7 -0.000001051 0.000000780 0.000000012 9 7 -0.000003083 -0.000005885 -0.000002482 10 6 0.000004353 -0.000003258 -0.000000115 11 6 0.000004593 -0.000000539 0.000000662 12 6 0.000002291 0.000000479 0.000000597 13 6 0.000000250 0.000000547 0.000000283 14 6 -0.000000701 0.000002357 0.000000599 15 6 -0.000002691 0.000002569 0.000000275 16 6 -0.000000705 0.000002145 0.000000583 17 6 -0.000000470 0.000002542 0.000000725 18 6 -0.000000940 0.000000957 0.000000059 19 6 -0.000002869 -0.000004643 -0.000002173 20 6 -0.000001425 -0.000000521 -0.000000411 21 6 -0.000001010 -0.000000504 -0.000000354 22 6 -0.000001394 -0.000001913 -0.000000907 23 6 -0.000002203 -0.000003350 -0.000001492 24 6 -0.000002724 -0.000003312 -0.000001538 25 6 -0.000002245 -0.000001943 -0.000001092 26 6 0.000000401 0.000000844 0.000000351 27 6 -0.000000546 -0.000000254 -0.000000212 28 6 -0.000000469 -0.000000040 -0.000000136 29 6 0.000000409 0.000001288 0.000000513 30 6 0.000001328 0.000002419 0.000001016 31 6 0.000001209 0.000002241 0.000000907 32 1 0.000004648 -0.000004629 -0.000000523 33 1 0.000004865 0.000000800 0.000001234 34 1 -0.000000925 -0.000000822 -0.000000450 35 1 0.000000030 0.000003454 0.000001094 36 1 -0.000000218 0.000002998 0.000000916 37 1 -0.000000291 0.000000549 0.000000110 38 1 -0.000001100 -0.000001887 -0.000000813 39 1 -0.000003404 -0.000004386 -0.000002092 40 1 -0.000002622 -0.000001921 -0.000001152 41 1 -0.000001336 -0.000001248 -0.000000661 42 1 0.000000433 0.000001412 0.000000527 43 1 0.000002116 0.000003419 0.000001529 44 1 0.000002790 0.000001686 0.000001112 45 1 0.000002104 -0.000000052 0.000000446 46 1 -0.000003346 0.000001391 -0.000000233 47 1 -0.000003320 0.000003716 0.000000501 48 1 -0.000002689 0.000002751 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005885 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000021 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= -3.14D-11 DEPred=-6.61D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.48172932D-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: 0.91502 0.08498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 -0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 -0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 -0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 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-0.00000 0.00000 0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 -0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 -0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 -0.00000 0.00000 0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.525512D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901572 8.100673 6.703109 2 9 0 -1.707132 11.025989 3.033207 3 9 0 2.316896 9.183275 -0.078975 4 8 0 1.179265 8.317527 4.484309 5 7 0 1.080584 11.284210 4.983507 6 7 0 2.361979 11.070279 5.345107 7 7 0 2.167764 13.017907 4.215786 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572291 4.011956 12.032600 10 6 0 2.969822 12.136994 4.863571 11 6 0 0.986154 12.441973 4.309065 12 6 0 0.046451 10.312761 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256775 7.085940 3.485353 16 6 0 -1.425140 7.892690 5.822009 17 6 0 -2.169919 7.374443 8.070351 18 6 0 -0.876124 7.028280 7.795046 19 6 0 2.818160 4.523557 11.316140 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204468 6.282031 10.080696 22 6 0 0.690286 5.670398 10.936740 23 6 0 1.888762 5.153204 10.434670 24 6 0 2.176280 5.255953 9.071143 25 6 0 1.271777 5.867299 8.223123 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219463 9.178804 1.991246 28 6 0 1.313085 9.636222 0.689988 29 6 0 0.414737 10.538074 0.151305 30 6 0 -0.614914 11.000277 0.959071 31 6 0 -0.705583 10.541014 2.257566 32 1 0 4.028941 12.287420 4.991119 33 1 0 0.050765 12.814648 3.926074 34 1 0 1.005181 7.864182 5.326170 35 1 0 -2.084650 8.969950 4.122707 36 1 0 -2.727093 7.230711 8.979669 37 1 0 -1.118503 6.693077 10.485068 38 1 0 0.472167 5.595910 11.992044 39 1 0 3.102229 4.855742 8.684549 40 1 0 1.487724 5.941836 7.167882 41 1 0 1.940019 8.476303 2.378059 42 1 0 0.523888 10.870675 -0.869989 43 1 0 -1.342557 11.711150 0.596743 44 1 0 -0.908159 10.830484 5.204909 45 1 0 0.196303 9.918720 6.241035 46 1 0 -0.403646 6.452333 3.719971 47 1 0 -2.170097 6.510809 3.625971 48 1 0 -1.192597 7.383751 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842761 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650089 4.215774 4.781975 0.000000 5 N 5.380474 3.411995 5.618818 3.010007 0.000000 6 N 6.194166 4.680226 5.743125 3.117279 1.348515 7 N 7.487599 4.514538 5.759480 4.810697 2.185650 8 N 2.551247 5.224996 7.395853 2.800231 4.520602 9 N 9.329093 12.572114 13.229090 9.013391 10.429956 10 C 7.358604 5.143780 5.794784 4.235358 2.076258 11 C 6.300217 3.299487 5.625378 4.132681 1.343207 12 C 3.965956 2.906498 5.891332 2.415213 1.441611 13 C 3.993327 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436925 3.823270 15 C 3.753530 3.991396 5.465746 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996613 5.948164 18 C 2.538659 6.272747 8.765819 4.104602 5.463185 19 C 8.172585 11.461539 12.321237 7.984617 9.424852 20 C 3.975885 7.546073 9.495916 4.779378 6.238426 21 C 4.689341 8.627296 10.862477 6.113715 7.256341 22 C 6.060636 9.843566 11.676135 6.991442 8.191959 23 C 6.749772 10.109486 11.267719 6.776660 8.243637 24 C 6.283677 9.210368 9.958327 5.604134 7.365405 25 C 4.971443 7.900710 9.000711 4.471120 6.314633 26 C 5.202106 2.364523 3.614915 2.348165 2.873060 27 C 6.351924 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934597 30 C 6.828651 2.344278 3.602020 4.779490 4.376233 31 C 5.526344 1.356437 4.054412 3.668097 3.342677 32 H 8.275975 6.190894 6.186491 4.912999 3.114369 33 H 6.216894 2.662089 5.861966 4.670036 2.126249 34 H 4.149049 4.755139 5.716309 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550514 6.053847 6.848252 37 H 4.411788 8.640072 11.384290 6.627796 7.495442 38 H 6.754908 10.700274 12.727203 8.017061 9.046906 39 H 7.106427 9.650885 9.805287 5.772674 7.688300 40 H 4.913503 7.290491 7.981941 3.597307 5.786036 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894433 43 H 7.263179 2.557091 4.498704 5.743642 5.029671 44 H 3.697319 2.322255 6.405756 3.345379 2.051825 45 H 3.621552 3.890922 6.706737 2.572182 2.056183 46 H 4.225609 4.805107 5.412151 2.562961 5.210230 47 H 3.539985 4.577396 6.403265 3.901179 5.932553 48 H 4.648200 3.725873 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683935 0.000000 9 N 9.798334 12.007599 7.607375 0.000000 10 C 1.318799 1.356072 6.144571 10.852382 0.000000 11 C 2.201777 1.317803 5.759589 11.722043 2.082169 12 C 2.438614 3.586648 3.289175 9.914103 3.466210 13 C 3.203343 4.417494 2.956320 9.966143 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694649 6.888341 3.133750 10.287113 6.728800 16 C 4.966566 6.461947 1.301183 8.865994 6.184530 17 C 6.451687 8.094557 2.300774 7.744593 7.705989 18 C 5.729334 7.612620 1.376286 6.844230 7.034472 19 C 8.872480 11.090177 6.465632 1.159209 9.981136 20 C 6.207571 8.282577 2.455603 5.378172 7.503033 21 C 7.206925 9.241033 3.728766 4.819448 8.460207 22 C 7.951077 10.066780 4.867132 3.501042 9.159505 23 C 7.819166 10.030250 5.070981 2.586522 8.998842 24 C 6.908272 9.155463 4.228859 3.502372 8.104449 25 C 6.045041 8.245771 2.849542 4.821491 7.312936 26 C 3.636318 4.166633 4.412747 11.318211 4.269676 27 C 4.016392 4.537242 5.171994 11.535203 4.479385 28 C 4.982653 4.959589 6.514444 12.860452 5.139789 29 C 5.572304 5.073724 7.181166 13.918532 5.593787 30 C 5.301330 4.735010 6.659630 13.747449 5.421031 31 C 4.384401 4.269163 5.337220 12.509201 4.779855 32 H 2.094159 2.144465 6.873707 10.875399 1.077325 33 H 3.224622 2.146377 6.090474 12.474146 3.139906 34 H 3.481424 5.398651 1.973875 8.148982 4.725540 35 H 5.067361 5.871767 3.315076 10.915544 6.010552 36 H 7.338322 8.952421 3.340273 7.704740 8.571389 37 H 7.595581 9.492467 4.074240 5.620215 8.829036 38 H 8.816001 10.882613 5.825166 3.481569 9.991956 39 H 7.093681 9.352219 4.862516 3.484592 8.223991 40 H 5.512509 7.697279 2.492322 5.633413 6.773954 41 H 3.963602 4.904618 4.925250 10.761268 4.543008 42 H 6.484276 5.760038 8.249716 14.926875 6.360807 43 H 6.056506 5.208401 7.413726 14.635988 6.081429 44 H 3.281914 3.901857 3.765085 10.638803 4.106363 45 H 2.611307 4.194431 2.693087 8.934730 3.809272 46 H 5.622738 7.068575 2.925834 9.532226 6.708463 47 H 6.654616 7.842655 3.442586 10.482876 7.720387 48 H 5.887544 6.796172 4.133668 11.228741 6.766912 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435257 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056056 4.643763 4.773402 3.903998 4.683937 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731107 8.839294 8.886174 8.882828 9.191959 20 C 7.543378 5.242818 5.252542 4.913266 5.438686 21 C 8.524915 6.305168 6.508584 6.130837 6.726973 22 C 9.479865 7.377959 7.568582 7.321303 7.830579 23 C 9.563675 7.550745 7.589123 7.509247 7.869109 24 C 8.702452 6.692942 6.547905 6.559344 6.807038 25 C 7.656877 5.492780 5.293708 5.201154 5.506825 26 C 3.283855 2.527462 1.516873 2.516005 3.004834 27 C 4.009363 3.634206 2.525313 3.555683 3.569901 28 C 4.590952 4.769947 3.793247 4.696683 4.574078 29 C 4.608505 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268680 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122283 6.637693 7.567134 33 H 1.077275 2.825300 3.694086 4.707780 5.892537 34 H 4.689459 2.631038 1.919766 2.487342 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922120 5.584513 5.823332 4.937120 5.689490 37 H 8.696114 6.479516 6.811947 6.305569 7.012094 38 H 10.303442 8.248529 8.534348 8.253701 8.807565 39 H 9.009635 7.140802 6.878912 7.027152 7.141872 40 H 7.118721 4.990409 4.561743 4.567498 4.733103 41 H 4.512780 3.891165 2.721138 3.781800 3.657691 42 H 5.431875 6.152617 5.413148 6.115407 6.038542 43 H 4.442784 5.043029 4.676267 5.094055 5.453806 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844457 4.210684 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192205 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534549 10.544231 7.369001 28 C 6.072514 8.468573 7.878822 11.887796 8.745115 29 C 6.522276 8.910684 8.509509 12.907532 9.521504 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053441 8.487926 7.718822 10.087093 8.021652 33 H 5.477092 7.190431 7.022116 11.446123 8.014718 34 H 2.480550 4.225120 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619354 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274646 9.812473 6.928059 42 H 7.579575 9.970452 9.581590 13.930231 10.590082 43 H 6.472315 8.680229 8.600139 13.560181 9.809269 44 H 3.046099 4.663370 4.600716 9.539913 5.745609 45 H 2.628585 3.926672 3.452491 7.857392 4.313107 46 H 2.745295 4.784958 4.142607 8.473606 5.016059 47 H 2.699470 4.527513 4.395830 9.379263 5.559921 48 H 3.427649 5.714216 5.375815 10.151192 6.475856 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055602 9.005370 7.893681 6.682485 27 C 8.709654 9.623450 9.377890 8.150411 7.057272 28 C 10.086573 11.005070 10.741866 9.496084 8.423456 29 C 10.820819 11.836207 11.701161 10.515101 9.365090 30 C 10.277857 11.387055 11.412433 10.324424 9.092498 31 C 8.921402 10.049846 10.130358 9.091856 7.832078 32 H 8.938134 9.501684 9.225489 8.337894 7.698426 33 H 8.978842 10.029892 10.219480 9.387408 8.259611 34 H 5.154801 6.032441 5.850375 4.711598 3.528591 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291217 9.093182 8.715194 7.431275 6.435699 42 H 11.895531 12.902303 12.741573 11.536100 10.405662 43 H 10.987080 12.146549 12.256952 11.219056 9.957259 44 H 6.704991 7.876256 8.210035 7.452310 6.204430 45 H 5.303690 6.351528 6.569714 5.802691 4.636738 46 H 6.366121 7.340972 7.213186 6.059900 4.840216 47 H 6.751259 7.895278 8.042127 7.079234 5.778790 48 H 7.782366 8.869590 8.853216 7.735916 6.466324 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153496 5.153241 5.736240 6.288599 6.283274 33 H 3.376248 4.281212 4.708301 4.423138 3.540929 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235180 8.258839 9.530390 9.937291 9.110484 37 H 8.322785 9.153684 10.512769 11.132003 10.466623 38 H 10.034788 10.649485 12.031946 12.830876 12.333507 39 H 8.112794 8.187428 9.485095 10.598479 10.547771 40 H 5.856712 6.111259 7.459363 8.456303 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524560 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739161 0.000000 33 H 2.919828 4.151888 0.000000 34 H 4.416840 5.368465 5.232427 0.000000 35 H 2.801574 7.009689 4.402314 3.495440 0.000000 36 H 7.760881 9.333961 8.027183 5.261103 5.198823 37 H 9.092245 9.379570 9.047719 5.700504 6.826216 38 H 10.981858 10.316971 10.832711 7.061376 8.935766 39 H 9.387645 8.350453 9.762106 4.972628 8.039952 40 H 7.076316 7.173738 7.733674 2.705581 5.586092 41 H 3.358089 5.071123 4.978642 3.152772 4.414232 42 H 3.376666 6.974607 5.196643 6.903842 5.945102 43 H 2.129151 6.963879 3.774056 6.532879 4.527394 44 H 2.968444 5.152022 2.547913 3.531929 2.452933 45 H 4.131425 4.675697 3.710340 2.390060 3.254263 46 H 4.352828 7.437196 6.381852 2.560857 3.053911 47 H 4.501098 8.582595 6.690342 3.847686 2.510264 48 H 3.199828 7.603743 5.766108 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267782 0.000000 38 H 4.688522 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467085 0.000000 41 H 8.180140 8.846358 10.142976 7.364171 5.437876 42 H 10.992451 12.210123 13.901716 11.580866 9.477859 43 H 9.605452 11.090997 13.059183 11.496319 9.191047 44 H 5.524102 6.711368 8.681663 7.993038 5.787262 45 H 4.824080 5.490474 7.199784 6.328422 4.282806 46 H 5.802474 6.807020 8.362278 6.283892 3.965599 47 H 5.430523 6.941634 8.820985 7.491721 5.123331 48 H 6.718699 8.074662 9.859151 7.989150 5.622534 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723717 6.817599 6.074915 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190957316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792530257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3194 386. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 -0.000000040 0.000003857 0.000001222 2 9 0.000002229 0.000003246 0.000001488 3 9 -0.000001416 -0.000001098 -0.000000636 4 8 -0.000000641 -0.000000830 -0.000000393 5 7 0.000003320 -0.000000848 0.000000446 6 7 0.000003188 -0.000002553 -0.000000141 7 7 0.000005249 -0.000002050 0.000000407 8 7 -0.000001122 0.000000732 0.000000056 9 7 -0.000003164 -0.000005863 -0.000002563 10 6 0.000004399 -0.000003191 -0.000000124 11 6 0.000004607 -0.000000578 0.000000713 12 6 0.000002240 0.000000480 0.000000586 13 6 0.000000238 0.000000631 0.000000267 14 6 -0.000000684 0.000002338 0.000000585 15 6 -0.000002660 0.000002560 0.000000283 16 6 -0.000000679 0.000002170 0.000000554 17 6 -0.000000378 0.000002543 0.000000726 18 6 -0.000000923 0.000000936 0.000000097 19 6 -0.000002457 -0.000004901 -0.000001777 20 6 -0.000001434 -0.000000503 -0.000000426 21 6 -0.000001005 -0.000000460 -0.000000466 22 6 -0.000001624 -0.000001778 -0.000000824 23 6 -0.000002361 -0.000003257 -0.000001577 24 6 -0.000002709 -0.000003301 -0.000001843 25 6 -0.000002373 -0.000001898 -0.000001104 26 6 0.000000309 0.000000904 0.000000359 27 6 -0.000000566 -0.000000238 -0.000000167 28 6 -0.000000518 0.000000015 -0.000000174 29 6 0.000000379 0.000001294 0.000000530 30 6 0.000001349 0.000002370 0.000001068 31 6 0.000001282 0.000002197 0.000000879 32 1 0.000004647 -0.000004622 -0.000000518 33 1 0.000004904 0.000000768 0.000001233 34 1 -0.000000904 -0.000000833 -0.000000443 35 1 0.000000029 0.000003451 0.000001107 36 1 -0.000000215 0.000003007 0.000000913 37 1 -0.000000266 0.000000558 0.000000123 38 1 -0.000001069 -0.000001889 -0.000000772 39 1 -0.000003353 -0.000004442 -0.000002089 40 1 -0.000002618 -0.000001949 -0.000001131 41 1 -0.000001309 -0.000001264 -0.000000651 42 1 0.000000432 0.000001404 0.000000537 43 1 0.000002114 0.000003411 0.000001523 44 1 0.000002860 0.000001659 0.000001113 45 1 0.000002111 -0.000000034 0.000000426 46 1 -0.000003368 0.000001401 -0.000000240 47 1 -0.000003337 0.000003699 0.000000498 48 1 -0.000002691 0.000002750 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000048 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 Trust test= 0.00D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.50540763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 0.00000 0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64286 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 -0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 -0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87935 A17 1.88438 -0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86651 -0.00000 0.00000 -0.00000 -0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 -0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 -0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 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0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11931 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22900 D6 -0.86699 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94915 -0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.202629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901546 8.100736 6.703135 2 9 0 -1.707156 11.025962 3.033173 3 9 0 2.316932 9.183276 -0.078948 4 8 0 1.179275 8.317569 4.484337 5 7 0 1.080548 11.284243 4.983511 6 7 0 2.361932 11.070342 5.345168 7 7 0 2.167735 13.017931 4.215776 8 7 0 -0.478476 7.325595 6.511441 9 7 0 3.572275 4.011861 12.032554 10 6 0 2.969779 12.137051 4.863623 11 6 0 0.986129 12.441981 4.309025 12 6 0 0.046419 10.312789 5.238645 13 6 0 0.063905 9.133645 4.236215 14 6 0 -1.255958 8.316074 4.393505 15 6 0 -1.256736 7.085928 3.485370 16 6 0 -1.425134 7.892702 5.822016 17 6 0 -2.169895 7.374499 8.070374 18 6 0 -0.876113 7.028300 7.795054 19 6 0 2.818148 4.523484 11.316105 20 6 0 0.069870 6.386678 8.713197 21 6 0 -0.204422 6.282089 10.080706 22 6 0 0.690325 5.670433 10.936740 23 6 0 1.888757 5.153157 10.434647 24 6 0 2.176235 5.255846 9.071106 25 6 0 1.271739 5.867216 8.223097 26 6 0 0.189272 9.631605 2.808902 27 6 0 1.219481 9.178814 1.991263 28 6 0 1.313107 9.636216 0.689999 29 6 0 0.414748 10.538047 0.151297 30 6 0 -0.614918 11.000243 0.959048 31 6 0 -0.705592 10.540995 2.257547 32 1 0 4.028890 12.287496 4.991210 33 1 0 0.050751 12.814633 3.925985 34 1 0 1.005183 7.864213 5.326191 35 1 0 -2.084650 8.969932 4.122695 36 1 0 -2.727060 7.230785 8.979700 37 1 0 -1.118420 6.693202 10.485095 38 1 0 0.472238 5.595992 11.992054 39 1 0 3.102150 4.855571 8.684495 40 1 0 1.487653 5.941708 7.167846 41 1 0 1.940045 8.476330 2.378092 42 1 0 0.523904 10.870636 -0.870000 43 1 0 -1.342570 11.711098 0.596704 44 1 0 -0.908196 10.830502 5.204883 45 1 0 0.196258 9.918759 6.241035 46 1 0 -0.403599 6.452337 3.720005 47 1 0 -2.170050 6.510784 3.625985 48 1 0 -1.192551 7.383727 2.440354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842741 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650073 4.215775 4.781975 0.000000 5 N 5.380418 3.412012 5.618826 3.009997 0.000000 6 N 6.194097 4.680253 5.743177 3.117286 1.348515 7 N 7.487547 4.514562 5.759470 4.810674 2.185650 8 N 2.551247 5.225009 7.395844 2.800232 4.520621 9 N 9.329093 12.572147 13.229056 9.013388 10.430017 10 C 7.358539 5.143811 5.794826 4.235352 2.076258 11 C 6.300174 3.299499 5.625344 4.132653 1.343207 12 C 3.965905 2.906501 5.891335 2.415211 1.441610 13 C 3.993306 2.857417 4.868185 1.404135 2.493408 14 C 2.844068 3.065547 5.789682 2.436926 3.823270 15 C 3.753564 3.991395 5.465742 2.906720 5.033207 16 C 1.731890 4.204106 7.105632 2.958520 4.299312 17 C 1.712331 6.238647 9.477064 4.996597 5.948126 18 C 2.538659 6.272755 8.765806 4.104592 5.463181 19 C 8.172584 11.461569 12.321206 7.984613 9.424906 20 C 3.975885 7.546089 9.495897 4.779370 6.238443 21 C 4.689344 8.627298 10.862444 6.113685 7.256314 22 C 6.060638 9.843576 11.676100 6.991417 8.191951 23 C 6.749771 10.109513 11.267692 6.776655 8.243682 24 C 6.283673 9.210408 9.958313 5.604153 7.365496 25 C 4.971439 7.900747 9.000702 4.471142 6.314718 26 C 5.202093 2.364524 3.614915 2.348165 2.873067 27 C 6.351917 3.614241 2.343116 2.637949 3.661377 28 C 7.501920 4.067413 1.343168 4.019171 4.604815 29 C 7.737239 3.611889 2.346640 4.928514 4.934612 30 C 6.828641 2.344278 3.602020 4.779490 4.376250 31 C 5.526331 1.356437 4.054412 3.668097 3.342693 32 H 8.275905 6.190930 6.186557 4.912998 3.114370 33 H 6.216867 2.662084 5.861895 4.670001 2.126249 34 H 4.149031 4.755142 5.716305 0.971883 3.437981 35 H 2.842796 2.357291 6.088780 3.348069 4.014414 36 H 2.443360 7.127746 10.550506 6.053829 6.848206 37 H 4.411793 8.640056 11.384249 6.627750 7.495368 38 H 6.754912 10.700276 12.727160 8.017026 9.046873 39 H 7.106423 9.650937 9.805281 5.772712 7.688431 40 H 4.913495 7.290540 7.981948 3.597365 5.786167 41 H 6.502928 4.497981 2.584350 2.245048 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894448 43 H 7.263169 2.557091 4.498704 5.743643 5.029690 44 H 3.697273 2.322254 6.405753 3.345378 2.051826 45 H 3.621483 3.890921 6.706742 2.572182 2.056182 46 H 4.225639 4.805106 5.412149 2.562963 5.210226 47 H 3.540040 4.577394 6.403261 3.901181 5.932552 48 H 4.648232 3.725873 4.679928 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842648 6.683950 0.000000 9 N 9.798378 12.007666 7.607372 0.000000 10 C 1.318799 1.356071 6.144581 10.852432 0.000000 11 C 2.201776 1.317803 5.759610 11.722115 2.082169 12 C 2.438614 3.586647 3.289202 9.914159 3.466210 13 C 3.203357 4.417487 2.956328 9.966155 4.225895 14 C 4.645512 5.818996 2.463976 10.009653 5.716443 15 C 5.694661 6.888335 3.133725 10.287059 6.728808 16 C 4.966553 6.461941 1.301183 8.865991 6.184519 17 C 6.451624 8.094521 2.300774 7.744593 7.705933 18 C 5.729309 7.612615 1.376286 6.844229 7.034451 19 C 8.872518 11.090236 6.465629 1.159209 9.981178 20 C 6.207566 8.282593 2.455602 5.378171 7.503031 21 C 7.206862 9.241001 3.728762 4.819449 8.460147 22 C 7.951035 10.066768 4.867128 3.501043 9.159465 23 C 7.819193 10.030296 5.070979 2.586523 8.998872 24 C 6.908361 9.155558 4.228858 3.502371 8.104542 25 C 6.045124 8.245857 2.849542 4.821491 7.313019 26 C 3.636353 4.166631 4.412750 11.318215 4.269702 27 C 4.016435 4.537230 5.171990 11.535188 4.479415 28 C 4.982705 4.959585 6.514439 12.860434 5.139832 29 C 5.572357 5.073734 7.181164 13.918525 5.593837 30 C 5.301377 4.735029 6.659633 13.747458 5.421079 31 C 4.384440 4.269178 5.337227 12.509217 4.779893 32 H 2.094159 2.144465 6.873712 10.875438 1.077325 33 H 3.224622 2.146376 6.090500 12.474229 3.139906 34 H 3.481435 5.398643 1.973872 8.148981 4.725542 35 H 5.067371 5.871774 3.315078 10.915546 6.010563 36 H 7.338246 8.952376 3.340273 7.704740 8.571319 37 H 7.595463 9.492385 4.074234 5.620217 8.828919 38 H 8.815926 10.882572 5.825162 3.481571 9.991881 39 H 7.093828 9.352362 4.862516 3.484590 8.224143 40 H 5.512659 7.697412 2.492323 5.633413 6.774098 41 H 3.963638 4.904595 4.925241 10.761240 4.543026 42 H 6.484331 5.760050 8.249712 14.926864 6.360861 43 H 6.056551 5.208429 7.413731 14.636005 6.081479 44 H 3.281911 3.901862 3.765120 10.638872 4.106363 45 H 2.611296 4.194432 2.693118 8.934798 3.809265 46 H 5.622747 7.068562 2.925799 9.532155 6.708466 47 H 6.654624 7.842652 3.442557 10.482811 7.720393 48 H 5.887565 6.796167 4.133646 11.228684 6.766928 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435242 1.547756 0.000000 14 C 4.696509 2.529291 1.560513 0.000000 15 C 5.864824 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504384 1.499503 2.477732 17 C 7.056034 4.643736 4.773388 3.903999 4.683950 18 C 6.702857 4.263116 4.240453 3.656936 4.326842 19 C 10.731173 8.839347 8.886185 8.882819 9.191910 20 C 7.543405 5.242843 5.252545 4.913261 5.438659 21 C 8.524904 6.305158 6.508567 6.130831 6.726959 22 C 9.479872 7.377965 7.568572 7.321295 7.830555 23 C 9.563731 7.550791 7.589132 7.509239 7.869064 24 C 8.702546 6.693022 6.547933 6.559337 6.806977 25 C 7.656963 5.492857 5.293737 5.201148 5.506768 26 C 3.283834 2.527463 1.516873 2.516005 3.004833 27 C 4.009331 3.634207 2.525313 3.555683 3.569899 28 C 4.590923 4.769950 3.793248 4.696682 4.574075 29 C 4.608486 5.105635 4.333819 5.071957 5.082030 30 C 3.983002 4.384622 3.832077 4.405813 4.702776 31 C 3.268674 3.082944 2.547133 3.132968 3.707937 32 H 3.122121 4.452053 5.122294 6.637700 7.567147 33 H 1.077275 2.825300 3.694061 4.707769 5.892514 34 H 4.689451 2.631048 1.919768 2.487336 3.018382 35 H 4.638915 2.755006 2.157771 1.089769 2.154320 36 H 7.922093 5.584481 5.823316 4.937123 5.689507 37 H 8.696059 6.479467 6.811913 6.305561 7.012097 38 H 10.303427 8.248517 8.534329 8.253694 8.807550 39 H 9.009767 7.140910 6.878956 7.027146 7.141798 40 H 7.118844 4.990523 4.561796 4.567492 4.733027 41 H 4.512742 3.891164 2.721137 3.781799 3.657690 42 H 5.431857 6.152620 5.413148 6.115405 6.038539 43 H 4.442787 5.043032 4.676268 5.094054 5.453803 44 H 2.643463 1.086488 2.182343 2.664886 4.135220 45 H 3.274632 1.087427 2.157133 2.844450 4.210679 46 H 6.176903 4.172753 2.770279 2.157228 1.088271 47 H 6.753304 4.687072 3.498905 2.164191 1.088442 48 H 5.815884 4.236139 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016269 2.496439 3.708751 1.398663 22 C 5.964398 4.393262 3.764004 2.446843 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520820 4.937509 3.753229 2.447126 2.417365 25 C 4.140158 3.760328 2.478831 3.709946 1.398044 26 C 3.835225 6.192196 5.724854 10.265301 6.738287 27 C 4.829362 7.190202 6.534539 10.544217 7.368990 28 C 6.072512 8.468565 7.878814 11.887779 8.745104 29 C 6.522274 8.910678 8.509504 12.907526 9.521498 30 C 5.827668 8.132339 7.910470 12.688695 9.048798 31 C 4.498515 6.779369 6.559884 11.431739 7.715900 32 H 7.053427 8.487858 7.718791 10.087124 8.021638 33 H 5.477095 7.190430 7.022138 11.446201 8.014759 34 H 2.480543 4.225101 3.214547 7.094109 3.811789 35 H 2.117328 4.258737 4.326282 9.775146 5.691034 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824643 2.720412 2.721640 4.571086 2.155369 38 H 6.851589 5.052082 4.635123 2.666547 3.396761 39 H 6.157454 5.875082 4.619354 2.667641 3.397033 40 H 3.755258 4.030521 2.676091 4.581444 2.143879 41 H 4.850325 7.106877 6.274632 9.812448 6.928041 42 H 7.579573 9.970448 9.581584 13.930221 10.590076 43 H 6.472315 8.680225 8.600141 13.560197 9.809276 44 H 3.046104 4.663355 4.600735 9.539977 5.745647 45 H 2.628573 3.926629 3.452493 7.857457 4.313137 46 H 2.745293 4.784965 4.142587 8.473539 5.016020 47 H 2.699472 4.527538 4.395820 9.379202 5.559890 48 H 3.427650 5.714229 5.375804 10.151140 6.475830 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398539 0.000000 24 C 2.782085 2.420827 1.397295 0.000000 25 C 2.408710 2.782198 2.404484 1.382391 0.000000 26 C 8.015822 9.055589 9.005372 7.893699 6.682505 27 C 8.709627 9.623424 9.377877 8.150413 7.057277 28 C 10.086547 11.005044 10.741850 9.496082 8.423457 29 C 10.820800 11.836189 11.701154 10.515106 9.365097 30 C 10.277847 11.387049 11.412439 10.324442 9.092516 31 C 8.921394 10.049843 10.130370 9.091881 7.832103 32 H 8.938055 9.501624 9.225507 8.337984 7.698505 33 H 8.978855 10.029922 10.219548 9.387502 8.259697 34 H 5.154773 6.032418 5.850372 4.711616 3.528614 35 H 6.801298 8.063398 8.378333 7.512412 6.140479 36 H 2.911347 4.235944 5.266799 5.286874 4.292104 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398712 3.862357 39 H 3.862354 3.399045 2.150328 1.080281 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291182 9.093146 8.715169 7.431267 6.435697 42 H 11.895512 12.902284 12.741564 11.536102 10.405667 43 H 10.987075 12.146549 12.256965 11.219080 9.957281 44 H 6.704999 7.876279 8.210093 7.452395 6.204510 45 H 5.303677 6.351537 6.569771 5.802789 4.636834 46 H 6.366096 7.340934 7.213126 6.059820 4.840141 47 H 6.751253 7.895257 8.042073 7.079153 5.778714 48 H 7.782351 8.869564 8.853170 7.735856 6.466270 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153532 5.153287 5.736303 6.288669 6.283336 33 H 3.376201 4.281151 4.708235 4.423077 3.540882 34 H 3.182158 3.591078 4.972834 5.854701 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235170 8.258828 9.530382 9.937285 9.110478 37 H 8.322753 9.153646 10.512733 11.131973 10.466599 38 H 10.034766 10.649451 12.031912 12.830851 12.333494 39 H 8.112826 8.187443 9.485104 10.598496 10.547801 40 H 5.856750 6.111283 7.459380 8.456324 8.280021 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895258 4.193141 5.171526 5.232059 4.259335 45 H 3.444132 4.433403 5.669319 6.125044 5.452248 46 H 3.359963 3.613393 4.718591 5.486200 5.324564 47 H 3.996693 4.612984 5.524556 5.913838 5.448507 48 H 2.664248 3.040052 3.796811 4.215795 3.950584 31 32 33 34 35 31 C 0.000000 32 H 5.739207 0.000000 33 H 2.919789 4.151888 0.000000 34 H 4.416841 5.368468 5.232415 0.000000 35 H 2.801574 7.009702 4.402312 3.495438 0.000000 36 H 7.760874 9.333876 8.027180 5.261084 5.198829 37 H 9.092221 9.379430 9.047696 5.700461 6.826217 38 H 10.981847 10.316871 10.832724 7.061345 8.935769 39 H 9.387683 8.350611 9.762229 4.972665 8.039955 40 H 7.076355 7.173887 7.733786 2.705642 5.586093 41 H 3.358089 5.071158 4.978581 3.152767 4.414232 42 H 3.376666 6.974683 5.196583 6.903839 5.945102 43 H 2.129151 6.963943 3.774022 6.532880 4.527393 44 H 2.968442 5.152020 2.547927 3.531941 2.452936 45 H 4.131427 4.675687 3.710352 2.390075 3.254255 46 H 4.352827 7.437204 6.381823 2.560839 3.053911 47 H 4.501095 8.582605 6.690326 3.847672 2.510263 48 H 3.199826 7.603766 5.766076 3.659092 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267803 0.000000 38 H 4.688532 2.450508 0.000000 39 H 6.301466 4.942900 4.290059 0.000000 40 H 4.765327 4.284916 4.942021 2.467087 0.000000 41 H 8.180127 8.846313 10.142932 7.364176 5.437895 42 H 10.992447 12.210093 13.901690 11.580878 9.477875 43 H 9.605449 11.090979 13.059176 11.496354 9.191079 44 H 5.524082 6.711341 8.681670 7.993146 5.787368 45 H 4.824031 5.490414 7.199771 6.328552 4.282944 46 H 5.802486 6.807013 8.362249 6.283797 3.965500 47 H 5.430555 6.941656 8.820977 7.491618 5.123224 48 H 6.718716 8.074662 9.859132 7.989075 5.622463 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652456 6.241532 4.711628 0.000000 45 H 4.477021 7.181939 6.118738 1.767684 0.000000 46 H 3.374899 6.438150 6.187992 4.650571 4.327991 47 H 4.723716 6.817594 6.074910 4.769188 4.904304 48 H 3.318255 5.105213 4.706133 4.427610 4.774972 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703855 0.0657106 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3188908523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2790481429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000025 0.000025 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2837 1534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3236 2943. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000179 0.000003566 0.000001088 2 9 0.000002240 0.000003281 0.000001459 3 9 -0.000001297 -0.000001126 -0.000000727 4 8 -0.000000857 -0.000000802 -0.000000463 5 7 0.000003940 -0.000000723 -0.000000148 6 7 0.000003214 -0.000002386 0.000000229 7 7 0.000005490 -0.000001927 0.000000150 8 7 -0.000001302 0.000000773 0.000000090 9 7 -0.000003119 -0.000005836 -0.000002444 10 6 0.000004314 -0.000003746 -0.000000180 11 6 0.000004211 -0.000000033 0.000001462 12 6 0.000001998 0.000000014 0.000000491 13 6 0.000000483 0.000000746 0.000000080 14 6 -0.000000891 0.000002139 0.000000600 15 6 -0.000002513 0.000002622 0.000000358 16 6 -0.000000184 0.000002234 0.000000566 17 6 -0.000000386 0.000002663 0.000000730 18 6 -0.000000959 0.000000868 -0.000000076 19 6 -0.000002885 -0.000004656 -0.000002313 20 6 -0.000001293 -0.000000552 -0.000000455 21 6 -0.000000996 -0.000000576 -0.000000438 22 6 -0.000000982 -0.000002101 -0.000000982 23 6 -0.000002434 -0.000003215 -0.000001580 24 6 -0.000002662 -0.000003397 -0.000001147 25 6 -0.000002385 -0.000001823 -0.000000970 26 6 0.000000410 0.000000806 0.000000349 27 6 -0.000000552 -0.000000123 -0.000000410 28 6 -0.000000697 -0.000000090 0.000000460 29 6 0.000000504 0.000001268 0.000000316 30 6 0.000001409 0.000002424 0.000000775 31 6 0.000001220 0.000002145 0.000001396 32 1 0.000004613 -0.000004563 -0.000000578 33 1 0.000004780 0.000000609 0.000001192 34 1 -0.000000868 -0.000000849 -0.000000378 35 1 0.000000007 0.000003551 0.000001128 36 1 -0.000000225 0.000003117 0.000000919 37 1 -0.000000359 0.000000559 0.000000122 38 1 -0.000001090 -0.000001881 -0.000000896 39 1 -0.000003497 -0.000004337 -0.000002068 40 1 -0.000002632 -0.000001900 -0.000001154 41 1 -0.000001337 -0.000001248 -0.000000764 42 1 0.000000375 0.000001438 0.000000554 43 1 0.000002073 0.000003465 0.000001504 44 1 0.000002803 0.000001720 0.000001048 45 1 0.000002123 0.000000058 0.000000454 46 1 -0.000003442 0.000001398 -0.000000244 47 1 -0.000003419 0.000003617 0.000000480 48 1 -0.000002762 0.000002809 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000002047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000103 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= 8.64D-12 DEPred=-3.20D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.71940254D-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: 0.35582 0.64418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.099716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901562 8.100694 6.703117 2 9 0 -1.707142 11.025979 3.033194 3 9 0 2.316910 9.183277 -0.078965 4 8 0 1.179268 8.317542 4.484318 5 7 0 1.080571 11.284222 4.983509 6 7 0 2.361961 11.070302 5.345129 7 7 0 2.167753 13.017916 4.215783 8 7 0 -0.478476 7.325598 6.511441 9 7 0 3.572284 4.011921 12.032585 10 6 0 2.969806 12.137014 4.863590 11 6 0 0.986144 12.441976 4.309052 12 6 0 0.046439 10.312770 5.238648 13 6 0 0.063907 9.133633 4.236211 14 6 0 -1.255963 8.316075 4.393503 15 6 0 -1.256761 7.085935 3.485359 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169910 7.374463 8.070359 18 6 0 -0.876119 7.028287 7.795048 19 6 0 2.818155 4.523530 11.316128 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204450 6.282055 10.080700 22 6 0 0.690301 5.670414 10.936741 23 6 0 1.888760 5.153187 10.434662 24 6 0 2.176263 5.255912 9.071129 25 6 0 1.271762 5.867266 8.223113 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219470 9.178808 1.991252 28 6 0 1.313094 9.636221 0.689992 29 6 0 0.414741 10.538065 0.151302 30 6 0 -0.614916 11.000265 0.959063 31 6 0 -0.705587 10.541007 2.257559 32 1 0 4.028922 12.287447 4.991151 33 1 0 0.050759 12.814643 3.926044 34 1 0 1.005182 7.864193 5.326177 35 1 0 -2.084650 8.969943 4.122703 36 1 0 -2.727080 7.230737 8.979680 37 1 0 -1.118471 6.693128 10.485078 38 1 0 0.472195 5.595945 11.992049 39 1 0 3.102198 4.855675 8.684529 40 1 0 1.487697 5.941785 7.167868 41 1 0 1.940029 8.476314 2.378071 42 1 0 0.523894 10.870662 -0.869993 43 1 0 -1.342562 11.711131 0.596729 44 1 0 -0.908173 10.830490 5.204899 45 1 0 0.196286 9.918734 6.241035 46 1 0 -0.403629 6.452334 3.719982 47 1 0 -2.170081 6.510800 3.625975 48 1 0 -1.192581 7.383743 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842754 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650083 4.215774 4.781975 0.000000 5 N 5.380454 3.412002 5.618821 3.010004 0.000000 6 N 6.194141 4.680236 5.743143 3.117282 1.348515 7 N 7.487580 4.514547 5.759476 4.810689 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520608 9 N 9.329093 12.572127 13.229079 9.013391 10.429979 10 C 7.358581 5.143791 5.794798 4.235356 2.076258 11 C 6.300202 3.299492 5.625367 4.132672 1.343207 12 C 3.965938 2.906499 5.891333 2.415213 1.441611 13 C 3.993320 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753542 3.991395 5.465745 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299316 17 C 1.712331 6.238650 9.477069 4.996607 5.948149 18 C 2.538659 6.272749 8.765814 4.104598 5.463183 19 C 8.172585 11.461550 12.321227 7.984616 9.424872 20 C 3.975885 7.546078 9.495909 4.779375 6.238431 21 C 4.689342 8.627295 10.862465 6.113703 7.256328 22 C 6.060636 9.843569 11.676122 6.991432 8.191954 23 C 6.749771 10.109496 11.267710 6.776659 8.243653 24 C 6.283675 9.210383 9.958324 5.604142 7.365440 25 C 4.971441 7.900724 9.000709 4.471129 6.314665 26 C 5.202101 2.364524 3.614915 2.348165 2.873062 27 C 6.351922 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737243 3.611890 2.346640 4.928514 4.934602 30 C 6.828647 2.344278 3.602020 4.779490 4.376240 31 C 5.526339 1.356437 4.054412 3.668097 3.342683 32 H 8.275950 6.190907 6.186513 4.912998 3.114369 33 H 6.216885 2.662088 5.861941 4.670024 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014411 36 H 2.443359 7.127750 10.550511 6.053840 6.848235 37 H 4.411790 8.640064 11.384274 6.627778 7.495411 38 H 6.754910 10.700273 12.727187 8.017048 9.046891 39 H 7.106426 9.650906 9.805287 5.772690 7.688351 40 H 4.913499 7.290511 7.981946 3.597331 5.786087 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894439 43 H 7.263175 2.557091 4.498704 5.743642 5.029678 44 H 3.697303 2.322255 6.405754 3.345379 2.051825 45 H 3.621527 3.890921 6.706739 2.572183 2.056183 46 H 4.225619 4.805107 5.412152 2.562962 5.210229 47 H 3.540004 4.577394 6.403265 3.901180 5.932553 48 H 4.648211 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798351 12.007624 7.607375 0.000000 10 C 1.318799 1.356072 6.144574 10.852401 0.000000 11 C 2.201777 1.317803 5.759597 11.722069 2.082169 12 C 2.438614 3.586647 3.289184 9.914124 3.466210 13 C 3.203348 4.417492 2.956323 9.966148 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694653 6.888339 3.133742 10.287095 6.728803 16 C 4.966561 6.461945 1.301183 8.865993 6.184525 17 C 6.451663 8.094544 2.300774 7.744593 7.705968 18 C 5.729324 7.612617 1.376286 6.844230 7.034464 19 C 8.872494 11.090198 6.465631 1.159209 9.981151 20 C 6.207568 8.282582 2.455603 5.378172 7.503031 21 C 7.206900 9.241018 3.728764 4.819449 8.460182 22 C 7.951060 10.066773 4.867130 3.501043 9.159488 23 C 7.819176 10.030266 5.070980 2.586523 8.998853 24 C 6.908306 9.155499 4.228859 3.502372 8.104485 25 C 6.045073 8.245804 2.849542 4.821491 7.312967 26 C 3.636330 4.166633 4.412748 11.318214 4.269685 27 C 4.016407 4.537238 5.171993 11.535199 4.479395 28 C 4.982671 4.959587 6.514443 12.860447 5.139803 29 C 5.572323 5.073728 7.181166 13.918531 5.593804 30 C 5.301347 4.735017 6.659632 13.747454 5.421048 31 C 4.384415 4.269168 5.337223 12.509208 4.779869 32 H 2.094159 2.144465 6.873708 10.875414 1.077325 33 H 3.224622 2.146377 6.090483 12.474176 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871769 3.315077 10.915545 6.010555 36 H 7.338294 8.952404 3.340273 7.704739 8.571363 37 H 7.595534 9.492432 4.074237 5.620216 8.828989 38 H 8.815970 10.882594 5.825164 3.481570 9.991925 39 H 7.093739 9.352275 4.862516 3.484591 8.224050 40 H 5.512568 7.697331 2.492323 5.633413 6.774010 41 H 3.963614 4.904610 4.925248 10.761259 4.543014 42 H 6.484296 5.760042 8.249715 14.926873 6.360825 43 H 6.056522 5.208412 7.413728 14.635995 6.081447 44 H 3.281913 3.901859 3.765098 10.638829 4.106363 45 H 2.611303 4.194431 2.693098 8.934755 3.809270 46 H 5.622742 7.068571 2.925822 9.532202 6.708464 47 H 6.654619 7.842654 3.442577 10.482854 7.720389 48 H 5.887551 6.796170 4.133660 11.228722 6.766917 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864834 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891819 2.504386 1.499503 2.477732 17 C 7.056047 4.643753 4.773396 3.903998 4.683942 18 C 6.702852 4.263112 4.240455 3.656937 4.326850 19 C 10.731131 8.839314 8.886179 8.882825 9.191943 20 C 7.543387 5.242827 5.252543 4.913264 5.438677 21 C 8.524908 6.305162 6.508577 6.130834 6.726969 22 C 9.479865 7.377959 7.568577 7.321300 7.830571 23 C 9.563695 7.550762 7.589127 7.509245 7.869094 24 C 8.702487 6.692972 6.547917 6.559342 6.807016 25 C 7.656910 5.492810 5.293719 5.201152 5.506805 26 C 3.283849 2.527462 1.516873 2.516005 3.004834 27 C 4.009352 3.634206 2.525313 3.555684 3.569901 28 C 4.590943 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082032 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694077 4.707776 5.892530 34 H 4.689456 2.631041 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922109 5.584501 5.823326 4.937121 5.689496 37 H 8.696089 6.479495 6.811933 6.305565 7.012096 38 H 10.303432 8.248522 8.534340 8.253698 8.807561 39 H 9.009687 7.140844 6.878930 7.027151 7.141846 40 H 7.118769 4.990454 4.561764 4.567497 4.733076 41 H 4.512767 3.891164 2.721137 3.781800 3.657692 42 H 5.431870 6.152618 5.413148 6.115407 6.038542 43 H 4.442786 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713880 3.016266 2.496439 3.708751 1.398663 22 C 5.964400 4.393260 3.764004 2.446843 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709946 1.398044 26 C 3.835226 6.192202 5.724856 10.265299 6.738287 27 C 4.829363 7.190208 6.534545 10.544227 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132342 7.910470 12.688691 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715896 32 H 7.053435 8.487900 7.718810 10.087105 8.021646 33 H 5.477093 7.190430 7.022123 11.446151 8.014732 34 H 2.480547 4.225113 3.214554 7.094111 3.811794 35 H 2.117327 4.258734 4.326280 9.775145 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571085 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667642 3.397032 40 H 3.755260 4.030526 2.676092 4.581444 2.143879 41 H 4.850328 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970451 9.581588 13.930228 10.590080 43 H 6.472315 8.680227 8.600139 13.560188 9.809272 44 H 3.046101 4.663364 4.600723 9.539937 5.745623 45 H 2.628580 3.926656 3.452491 7.857416 4.313117 46 H 2.745294 4.784961 4.142600 8.473583 5.016046 47 H 2.699471 4.527523 4.395827 9.379242 5.559911 48 H 3.427649 5.714221 5.375811 10.151175 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015832 9.055597 9.005371 7.893689 6.682494 27 C 8.709644 9.623441 9.377886 8.150413 7.057276 28 C 10.086563 11.005060 10.741861 9.496085 8.423458 29 C 10.820811 11.836200 11.701159 10.515104 9.365094 30 C 10.277852 11.387052 11.412436 10.324432 9.092506 31 C 8.921398 10.049845 10.130363 9.091866 7.832088 32 H 8.938102 9.501660 9.225495 8.337929 7.698456 33 H 8.978843 10.029900 10.219504 9.387443 8.259643 34 H 5.154790 6.032432 5.850374 4.711606 3.528601 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911341 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291204 9.093169 8.715186 7.431274 6.435700 42 H 11.895523 12.902296 12.741570 11.536103 10.405665 43 H 10.987078 12.146548 12.256957 11.219066 9.957268 44 H 6.704993 7.876263 8.210057 7.452343 6.204461 45 H 5.303682 6.351529 6.569735 5.802728 4.636774 46 H 6.366114 7.340960 7.213166 6.059872 4.840189 47 H 6.751259 7.895272 8.042109 7.079205 5.778763 48 H 7.782361 8.869582 8.853200 7.735895 6.466305 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153509 5.153257 5.736261 6.288623 6.283296 33 H 3.376232 4.281191 4.708279 4.423117 3.540913 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937289 9.110482 37 H 8.322772 9.153669 10.512755 11.131990 10.466612 38 H 10.034779 10.649472 12.031933 12.830866 12.333501 39 H 8.112808 8.187436 9.485101 10.598488 10.547784 40 H 5.856728 6.111270 7.459371 8.456313 8.280004 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171527 5.232060 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215797 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739177 0.000000 33 H 2.919815 4.151888 0.000000 34 H 4.416841 5.368465 5.232423 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760878 9.333930 8.027180 5.261096 5.198825 37 H 9.092234 9.379515 9.047706 5.700487 6.826215 38 H 10.981853 10.316931 10.832711 7.061364 8.935767 39 H 9.387661 8.350514 9.762153 4.972644 8.039954 40 H 7.076332 7.173796 7.733718 2.705605 5.586093 41 H 3.358089 5.071134 4.978621 3.152771 4.414233 42 H 3.376666 6.974634 5.196623 6.903841 5.945103 43 H 2.129151 6.963902 3.774046 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531933 2.452933 45 H 4.131426 4.675694 3.710344 2.390066 3.254259 46 H 4.352828 7.437199 6.381842 2.560852 3.053911 47 H 4.501097 8.582598 6.690337 3.847682 2.510263 48 H 3.199827 7.603751 5.766097 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267791 0.000000 38 H 4.688526 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765334 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846341 10.142960 7.364176 5.437886 42 H 10.992449 12.210111 13.901706 11.580873 9.477867 43 H 9.605451 11.090989 13.059179 11.496334 9.191060 44 H 5.524094 6.711355 8.681663 7.993080 5.787303 45 H 4.824062 5.490448 7.199777 6.328472 4.282859 46 H 5.802479 6.807019 8.362270 6.283858 3.965564 47 H 5.430535 6.941644 8.820984 7.491684 5.123292 48 H 6.718705 8.074663 9.859145 7.989123 5.622509 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327995 47 H 4.723718 6.817597 6.074913 4.769186 4.904309 48 H 3.318258 5.105216 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3189877450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791450392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000020 -0.000016 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2751 2635. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000066 0.000003827 0.000001196 2 9 0.000002219 0.000003265 0.000001491 3 9 -0.000001393 -0.000001107 -0.000000652 4 8 -0.000000691 -0.000000834 -0.000000408 5 7 0.000003331 -0.000000856 0.000000353 6 7 0.000003242 -0.000002542 -0.000000096 7 7 0.000005313 -0.000002041 0.000000382 8 7 -0.000001174 0.000000745 0.000000069 9 7 -0.000003072 -0.000005908 -0.000002469 10 6 0.000004403 -0.000003243 -0.000000141 11 6 0.000004539 -0.000000480 0.000000823 12 6 0.000002129 0.000000367 0.000000578 13 6 0.000000328 0.000000749 0.000000278 14 6 -0.000000711 0.000002285 0.000000580 15 6 -0.000002622 0.000002553 0.000000276 16 6 -0.000000593 0.000002172 0.000000543 17 6 -0.000000347 0.000002526 0.000000732 18 6 -0.000000971 0.000000949 0.000000081 19 6 -0.000002892 -0.000004618 -0.000002207 20 6 -0.000001408 -0.000000502 -0.000000487 21 6 -0.000000953 -0.000000540 -0.000000344 22 6 -0.000001306 -0.000001935 -0.000000912 23 6 -0.000002301 -0.000003303 -0.000001470 24 6 -0.000002736 -0.000003332 -0.000001510 25 6 -0.000002285 -0.000001932 -0.000001045 26 6 0.000000288 0.000000902 0.000000368 27 6 -0.000000570 -0.000000215 -0.000000217 28 6 -0.000000593 0.000000037 -0.000000090 29 6 0.000000430 0.000001269 0.000000501 30 6 0.000001383 0.000002368 0.000001014 31 6 0.000001331 0.000002139 0.000000964 32 1 0.000004636 -0.000004615 -0.000000531 33 1 0.000004886 0.000000732 0.000001233 34 1 -0.000000889 -0.000000833 -0.000000442 35 1 0.000000015 0.000003472 0.000001114 36 1 -0.000000227 0.000003033 0.000000915 37 1 -0.000000309 0.000000570 0.000000123 38 1 -0.000001086 -0.000001866 -0.000000863 39 1 -0.000003422 -0.000004396 -0.000002093 40 1 -0.000002622 -0.000001934 -0.000001147 41 1 -0.000001308 -0.000001266 -0.000000670 42 1 0.000000416 0.000001409 0.000000558 43 1 0.000002097 0.000003428 0.000001517 44 1 0.000002901 0.000001653 0.000001106 45 1 0.000002119 -0.000000005 0.000000403 46 1 -0.000003395 0.000001414 -0.000000242 47 1 -0.000003351 0.000003683 0.000000497 48 1 -0.000002711 0.000002757 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000026 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= -3.55D-11 DEPred=-6.10D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.29683280D-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: 0.84555 0.15445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 0.00000 0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 0.00000 2.49029 R13 2.45888 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-3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 0.00000 -0.00000 -0.01088 D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 0.00000 0.02928 D106 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11813 0.00000 -0.00000 0.00000 0.00000 -3.11813 D108 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D115 0.00463 0.00000 -0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D117 -0.00491 0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 -0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 -0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.133615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901560 8.100699 6.703119 2 9 0 -1.707144 11.025976 3.033191 3 9 0 2.316914 9.183279 -0.078962 4 8 0 1.179269 8.317545 4.484320 5 7 0 1.080567 11.284224 4.983510 6 7 0 2.361957 11.070307 5.345135 7 7 0 2.167749 13.017918 4.215783 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572282 4.011913 12.032581 10 6 0 2.969802 12.137019 4.863595 11 6 0 0.986141 12.441977 4.309050 12 6 0 0.046436 10.312772 5.238648 13 6 0 0.063907 9.133635 4.236211 14 6 0 -1.255962 8.316074 4.393502 15 6 0 -1.256757 7.085933 3.485360 16 6 0 -1.425136 7.892694 5.822011 17 6 0 -2.169907 7.374468 8.070361 18 6 0 -0.876118 7.028289 7.795049 19 6 0 2.818154 4.523524 11.316125 20 6 0 0.069868 6.386679 8.713198 21 6 0 -0.204444 6.282063 10.080701 22 6 0 0.690306 5.670420 10.936741 23 6 0 1.888759 5.153183 10.434660 24 6 0 2.176257 5.255899 9.071126 25 6 0 1.271758 5.867256 8.223111 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219472 9.178810 1.991254 28 6 0 1.313096 9.636222 0.689993 29 6 0 0.414742 10.538063 0.151302 30 6 0 -0.614916 11.000262 0.959061 31 6 0 -0.705587 10.541005 2.257557 32 1 0 4.028917 12.287454 4.991160 33 1 0 0.050756 12.814641 3.926037 34 1 0 1.005183 7.864196 5.326179 35 1 0 -2.084650 8.969941 4.122701 36 1 0 -2.727077 7.230745 8.979683 37 1 0 -1.118461 6.693144 10.485081 38 1 0 0.472204 5.595958 11.992050 39 1 0 3.102189 4.855655 8.684524 40 1 0 1.487688 5.941768 7.167864 41 1 0 1.940032 8.476317 2.378073 42 1 0 0.523896 10.870660 -0.869994 43 1 0 -1.342563 11.711127 0.596726 44 1 0 -0.908177 10.830491 5.204896 45 1 0 0.196282 9.918737 6.241035 46 1 0 -0.403625 6.452333 3.719984 47 1 0 -2.170076 6.510797 3.625975 48 1 0 -1.192576 7.383740 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842751 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650081 4.215774 4.781975 0.000000 5 N 5.380448 3.412003 5.618821 3.010003 0.000000 6 N 6.194134 4.680238 5.743147 3.117283 1.348515 7 N 7.487575 4.514549 5.759474 4.810687 2.185650 8 N 2.551247 5.225002 7.395850 2.800231 4.520610 9 N 9.329093 12.572129 13.229076 9.013391 10.429984 10 C 7.358574 5.143794 5.794800 4.235356 2.076258 11 C 6.300197 3.299494 5.625364 4.132670 1.343207 12 C 3.965932 2.906499 5.891333 2.415213 1.441611 13 C 3.993317 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753545 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958520 4.299315 17 C 1.712331 6.238648 9.477069 4.996605 5.948144 18 C 2.538659 6.272750 8.765814 4.104598 5.463182 19 C 8.172584 11.461552 12.321225 7.984616 9.424876 20 C 3.975885 7.546080 9.495908 4.779374 6.238432 21 C 4.689342 8.627294 10.862461 6.113700 7.256323 22 C 6.060637 9.843569 11.676119 6.991430 8.191951 23 C 6.749771 10.109498 11.267708 6.776659 8.243657 24 C 6.283675 9.210388 9.958324 5.604145 7.365449 25 C 4.971441 7.900728 9.000710 4.471132 6.314675 26 C 5.202100 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604809 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828646 2.344278 3.602020 4.779490 4.376241 31 C 5.526337 1.356437 4.054412 3.668097 3.342684 32 H 8.275943 6.190910 6.186517 4.912998 3.114369 33 H 6.216881 2.662088 5.861935 4.670021 2.126249 34 H 4.149041 4.755140 5.716307 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348068 4.014411 36 H 2.443360 7.127748 10.550511 6.053838 6.848229 37 H 4.411790 8.640060 11.384269 6.627773 7.495400 38 H 6.754910 10.700271 12.727183 8.017043 9.046884 39 H 7.106425 9.650912 9.805289 5.772695 7.688366 40 H 4.913499 7.290517 7.981949 3.597339 5.786103 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894440 43 H 7.263174 2.557091 4.498704 5.743642 5.029680 44 H 3.697297 2.322254 6.405754 3.345379 2.051825 45 H 3.621519 3.890921 6.706739 2.572183 2.056183 46 H 4.225622 4.805107 5.412152 2.562963 5.210229 47 H 3.540010 4.577394 6.403265 3.901181 5.932553 48 H 4.648214 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842642 6.683941 0.000000 9 N 9.798355 12.007630 7.607374 0.000000 10 C 1.318799 1.356072 6.144575 10.852405 0.000000 11 C 2.201777 1.317803 5.759599 11.722075 2.082169 12 C 2.438614 3.586647 3.289187 9.914129 3.466210 13 C 3.203349 4.417491 2.956324 9.966149 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694655 6.888338 3.133740 10.287090 6.728804 16 C 4.966559 6.461944 1.301183 8.865993 6.184524 17 C 6.451657 8.094539 2.300774 7.744592 7.705962 18 C 5.729321 7.612616 1.376286 6.844229 7.034461 19 C 8.872497 11.090203 6.465630 1.159209 9.981155 20 C 6.207567 8.282583 2.455603 5.378171 7.503031 21 C 7.206891 9.241012 3.728764 4.819448 8.460174 22 C 7.951054 10.066769 4.867130 3.501042 9.159482 23 C 7.819178 10.030270 5.070980 2.586522 8.998855 24 C 6.908316 9.155510 4.228859 3.502371 8.104495 25 C 6.045082 8.245814 2.849542 4.821491 7.312977 26 C 3.636333 4.166632 4.412749 11.318214 4.269687 27 C 4.016411 4.537236 5.171993 11.535198 4.479397 28 C 4.982675 4.959586 6.514443 12.860446 5.139806 29 C 5.572327 5.073728 7.181166 13.918530 5.593808 30 C 5.301351 4.735019 6.659632 13.747454 5.421052 31 C 4.384418 4.269170 5.337223 12.509209 4.779872 32 H 2.094159 2.144465 6.873709 10.875418 1.077325 33 H 3.224622 2.146377 6.090485 12.474182 3.139906 34 H 3.481428 5.398647 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915545 6.010556 36 H 7.338285 8.952398 3.340273 7.704739 8.571355 37 H 7.595519 9.492420 4.074236 5.620216 8.828974 38 H 8.815960 10.882587 5.825163 3.481570 9.991914 39 H 7.093756 9.352292 4.862516 3.484591 8.224068 40 H 5.512585 7.697348 2.492323 5.633413 6.774028 41 H 3.963617 4.904607 4.925247 10.761257 4.543015 42 H 6.484300 5.760043 8.249715 14.926872 6.360830 43 H 6.056526 5.208414 7.413728 14.635996 6.081451 44 H 3.281913 3.901859 3.765101 10.638834 4.106363 45 H 2.611302 4.194432 2.693101 8.934761 3.809269 46 H 5.622743 7.068570 2.925819 9.532196 6.708465 47 H 6.654620 7.842654 3.442574 10.482849 7.720390 48 H 5.887553 6.796170 4.133659 11.228717 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435251 1.547756 0.000000 14 C 4.696513 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504385 1.499503 2.477732 17 C 7.056043 4.643749 4.773395 3.903999 4.683944 18 C 6.702852 4.263112 4.240454 3.656937 4.326850 19 C 10.731136 8.839318 8.886179 8.882824 9.191938 20 C 7.543389 5.242829 5.252543 4.913264 5.438675 21 C 8.524904 6.305159 6.508574 6.130834 6.726968 22 C 9.479863 7.377958 7.568576 7.321299 7.830570 23 C 9.563699 7.550765 7.589127 7.509244 7.869090 24 C 8.702498 6.692981 6.547920 6.559342 6.807011 25 C 7.656919 5.492818 5.293723 5.201152 5.506800 26 C 3.283847 2.527462 1.516873 2.516005 3.004834 27 C 4.009349 3.634206 2.525313 3.555684 3.569901 28 C 4.590940 4.769948 3.793247 4.696683 4.574078 29 C 4.608497 5.105634 4.333819 5.071958 5.082032 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268678 3.082942 2.547132 3.132969 3.707938 32 H 3.122121 4.452053 5.122288 6.637696 7.567140 33 H 1.077275 2.825299 3.694075 4.707775 5.892528 34 H 4.689456 2.631042 1.919767 2.487340 3.018391 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922104 5.584496 5.823324 4.937121 5.689499 37 H 8.696079 6.479487 6.811928 6.305564 7.012098 38 H 10.303427 8.248519 8.534337 8.253697 8.807560 39 H 9.009702 7.140856 6.878936 7.027151 7.141839 40 H 7.118784 4.990467 4.561771 4.567497 4.733068 41 H 4.512764 3.891164 2.721137 3.781800 3.657692 42 H 5.431868 6.152618 5.413148 6.115406 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643458 1.086488 2.182342 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176915 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815894 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713879 3.016266 2.496439 3.708751 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937510 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835225 6.192200 5.724856 10.265299 6.738287 27 C 4.829363 7.190207 6.534545 10.544226 7.368997 28 C 6.072513 8.468569 7.878819 11.887790 8.745110 29 C 6.522276 8.910681 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688691 9.048796 31 C 4.498515 6.779371 6.559883 11.431731 7.715896 32 H 7.053434 8.487893 7.718807 10.087108 8.021645 33 H 5.477093 7.190428 7.022124 11.446157 8.014735 34 H 2.480547 4.225111 3.214553 7.094111 3.811793 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824644 2.720408 2.721641 4.571085 2.155369 38 H 6.851589 5.052079 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030525 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274640 9.812463 6.928052 42 H 7.579574 9.970450 9.581587 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560189 9.809272 44 H 3.046101 4.663362 4.600723 9.539942 5.745626 45 H 2.628579 3.926650 3.452490 7.857421 4.313119 46 H 2.745294 4.784962 4.142599 8.473578 5.016043 47 H 2.699472 4.527526 4.395827 9.379237 5.559909 48 H 3.427650 5.714222 5.375811 10.151170 6.475845 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015829 9.055595 9.005372 7.893691 6.682497 27 C 8.709641 9.623438 9.377885 8.150414 7.057277 28 C 10.086560 11.005057 10.741860 9.496086 8.423459 29 C 10.820809 11.836198 11.701159 10.515106 9.365096 30 C 10.277850 11.387051 11.412436 10.324435 9.092508 31 C 8.921396 10.049843 10.130364 9.091869 7.832091 32 H 8.938093 9.501652 9.225497 8.337940 7.698466 33 H 8.978841 10.029900 10.219509 9.387453 8.259652 34 H 5.154787 6.032430 5.850374 4.711608 3.528604 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235942 5.266799 5.286877 4.292107 37 H 1.080711 2.126405 3.378963 3.862656 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291201 9.093166 8.715184 7.431275 6.435701 42 H 11.895521 12.902293 12.741570 11.536104 10.405667 43 H 10.987076 12.146547 12.256958 11.219069 9.957271 44 H 6.704991 7.876263 8.210061 7.452351 6.204469 45 H 5.303679 6.351528 6.569739 5.802738 4.636784 46 H 6.366112 7.340957 7.213161 6.059865 4.840183 47 H 6.751260 7.895272 8.042105 7.079198 5.778756 48 H 7.782361 8.869580 8.853196 7.735890 6.466300 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153511 5.153260 5.736266 6.288628 6.283301 33 H 3.376228 4.281186 4.708273 4.423112 3.540909 34 H 3.182158 3.591080 4.972836 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235175 8.258834 9.530386 9.937288 9.110480 37 H 8.322767 9.153664 10.512750 11.131986 10.466608 38 H 10.034776 10.649468 12.031929 12.830862 12.333499 39 H 8.112812 8.187439 9.485104 10.598491 10.547789 40 H 5.856734 6.111274 7.459375 8.456316 8.280009 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433402 5.669317 6.125042 5.452246 46 H 3.359964 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612986 5.524559 5.913841 5.448509 48 H 2.664249 3.040055 3.796814 4.215797 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739181 0.000000 33 H 2.919812 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009694 4.402313 3.495439 0.000000 36 H 7.760877 9.333920 8.027178 5.261094 5.198825 37 H 9.092230 9.379497 9.047699 5.700482 6.826214 38 H 10.981850 10.316918 10.832709 7.061360 8.935766 39 H 9.387666 8.350533 9.762167 4.972649 8.039954 40 H 7.076337 7.173814 7.733731 2.705613 5.586094 41 H 3.358089 5.071137 4.978615 3.152770 4.414233 42 H 3.376666 6.974639 5.196618 6.903841 5.945103 43 H 2.129151 6.963907 3.774043 6.532880 4.527394 44 H 2.968443 5.152021 2.547918 3.531935 2.452933 45 H 4.131426 4.675693 3.710345 2.390067 3.254259 46 H 4.352828 7.437200 6.381840 2.560851 3.053911 47 H 4.501097 8.582599 6.690335 3.847681 2.510263 48 H 3.199827 7.603752 5.766094 3.659101 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267793 0.000000 38 H 4.688527 2.450508 0.000000 39 H 6.301469 4.942899 4.290058 0.000000 40 H 4.765332 4.284916 4.942020 2.467086 0.000000 41 H 8.180134 8.846336 10.142955 7.364178 5.437890 42 H 10.992449 12.210107 13.901702 11.580876 9.477871 43 H 9.605449 11.090985 13.059176 11.496338 9.191065 44 H 5.524090 6.711349 8.681661 7.993091 5.787315 45 H 4.824056 5.490439 7.199773 6.328486 4.282875 46 H 5.802481 6.807020 8.362268 6.283850 3.965554 47 H 5.430539 6.941648 8.820985 7.491674 5.123281 48 H 6.718707 8.074664 9.859144 7.989117 5.622503 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477021 7.181937 6.118736 1.767684 0.000000 46 H 3.374902 6.438152 6.187993 4.650570 4.327994 47 H 4.723719 6.817597 6.074912 4.769186 4.904308 48 H 3.318258 5.105216 4.706134 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190199189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791772121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000000 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2688 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 542 175. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 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 -0.000000017 0.000003801 0.000001193 2 9 0.000002233 0.000003260 0.000001482 3 9 -0.000001384 -0.000001113 -0.000000666 4 8 -0.000000684 -0.000000818 -0.000000409 5 7 0.000003404 -0.000000790 0.000000356 6 7 0.000003212 -0.000002578 -0.000000161 7 7 0.000005278 -0.000002023 0.000000409 8 7 -0.000001130 0.000000802 -0.000000021 9 7 -0.000003091 -0.000005883 -0.000002479 10 6 0.000004414 -0.000003262 -0.000000123 11 6 0.000004518 -0.000000523 0.000000829 12 6 0.000002179 0.000000386 0.000000574 13 6 0.000000300 0.000000697 0.000000235 14 6 -0.000000725 0.000002307 0.000000619 15 6 -0.000002647 0.000002571 0.000000281 16 6 -0.000000638 0.000002169 0.000000529 17 6 -0.000000430 0.000002537 0.000000722 18 6 -0.000000984 0.000000936 0.000000141 19 6 -0.000002861 -0.000004648 -0.000002185 20 6 -0.000001402 -0.000000508 -0.000000463 21 6 -0.000000991 -0.000000541 -0.000000317 22 6 -0.000001316 -0.000001942 -0.000000936 23 6 -0.000002265 -0.000003318 -0.000001478 24 6 -0.000002722 -0.000003322 -0.000001475 25 6 -0.000002249 -0.000001930 -0.000001073 26 6 0.000000325 0.000000896 0.000000340 27 6 -0.000000595 -0.000000218 -0.000000185 28 6 -0.000000554 -0.000000014 -0.000000044 29 6 0.000000417 0.000001293 0.000000469 30 6 0.000001343 0.000002396 0.000001037 31 6 0.000001311 0.000002145 0.000000994 32 1 0.000004647 -0.000004618 -0.000000536 33 1 0.000004882 0.000000751 0.000001245 34 1 -0.000000891 -0.000000837 -0.000000432 35 1 0.000000031 0.000003460 0.000001113 36 1 -0.000000226 0.000003025 0.000000918 37 1 -0.000000317 0.000000548 0.000000111 38 1 -0.000001107 -0.000001882 -0.000000846 39 1 -0.000003412 -0.000004376 -0.000002100 40 1 -0.000002618 -0.000001915 -0.000001162 41 1 -0.000001321 -0.000001259 -0.000000682 42 1 0.000000422 0.000001416 0.000000535 43 1 0.000002106 0.000003430 0.000001518 44 1 0.000002867 0.000001664 0.000001105 45 1 0.000002115 -0.000000019 0.000000423 46 1 -0.000003379 0.000001403 -0.000000240 47 1 -0.000003341 0.000003687 0.000000496 48 1 -0.000002710 0.000002754 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000025 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= 4.96D-11 DEPred=-2.13D-12 R=-2.32D+01 Trust test=-2.32D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.33281073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 0.00000 -0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01225 -0.00000 0.00000 0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 -0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 0.00000 0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 0.00000 -0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 0.00000 0.00000 1.89590 A20 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 0.00000 0.00000 1.91485 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86651 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.94128 -0.00000 0.00000 0.00000 0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 0.00000 -0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 0.00000 -0.00000 -0.00000 1.89689 A33 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A34 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A36 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A37 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A38 1.89449 -0.00000 0.00000 -0.00000 -0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 -0.00000 1.98559 A40 2.14950 -0.00000 0.00000 -0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 0.00000 0.00000 2.14807 A42 1.92935 -0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 0.00000 0.00000 0.00000 0.00000 2.24755 A45 1.98941 -0.00000 0.00000 -0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A50 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A51 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 -0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A55 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A59 2.09377 0.00000 0.00000 -0.00000 -0.00000 2.09377 A60 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A61 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A62 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A63 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10804 A64 2.08164 -0.00000 0.00000 0.00000 0.00000 2.08164 A65 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A66 2.10302 -0.00000 0.00000 0.00000 0.00000 2.10302 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04502 0.00000 0.00000 0.00000 0.00000 2.04502 A69 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10370 -0.00000 0.00000 -0.00000 -0.00000 2.10370 A72 2.06906 -0.00000 0.00000 -0.00000 -0.00000 2.06906 A73 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 A74 2.13968 0.00000 0.00000 0.00000 0.00000 2.13968 A75 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 A76 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A77 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A78 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A79 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A80 2.08337 0.00000 0.00000 -0.00000 -0.00000 2.08337 A81 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A82 2.05723 -0.00000 0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.13345 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 0.00000 -0.00000 -0.00000 0.00541 D4 -3.11931 -0.00000 0.00000 -0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 0.00000 -0.00001 -0.00001 1.22897 D6 -0.86698 -0.00000 0.00000 -0.00001 -0.00001 -0.86699 D7 -2.94914 0.00000 0.00000 -0.00001 -0.00001 -2.94915 D8 0.00639 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07642 -0.00000 0.00000 -0.00000 -0.00000 3.07642 D10 -0.00826 0.00000 0.00000 0.00000 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D103 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 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 0.000033 0.000004 NO Predicted change in Energy=-9.986971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901574 8.100664 6.703105 2 9 0 -1.707131 11.025990 3.033210 3 9 0 2.316893 9.183277 -0.078977 4 8 0 1.179264 8.317523 4.484306 5 7 0 1.080587 11.284206 4.983508 6 7 0 2.361982 11.070273 5.345104 7 7 0 2.167767 13.017904 4.215788 8 7 0 -0.478476 7.325600 6.511441 9 7 0 3.572291 4.011963 12.032606 10 6 0 2.969826 12.136988 4.863567 11 6 0 0.986156 12.441972 4.309071 12 6 0 0.046453 10.312758 5.238651 13 6 0 0.063908 9.133625 4.236207 14 6 0 -1.255967 8.316075 4.393501 15 6 0 -1.256779 7.085941 3.485351 16 6 0 -1.425139 7.892688 5.822008 17 6 0 -2.169920 7.374437 8.070348 18 6 0 -0.876124 7.028279 7.795045 19 6 0 2.818160 4.523563 11.316144 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204470 6.282029 10.080695 22 6 0 0.690284 5.670398 10.936741 23 6 0 1.888763 5.153209 10.434673 24 6 0 2.176283 5.255960 9.071146 25 6 0 1.271780 5.867304 8.223126 26 6 0 0.189270 9.631601 2.808899 27 6 0 1.219462 9.178804 1.991244 28 6 0 1.313083 9.636224 0.689987 29 6 0 0.414735 10.538077 0.151306 30 6 0 -0.614914 11.000280 0.959073 31 6 0 -0.705583 10.541016 2.257567 32 1 0 4.028945 12.287412 4.991112 33 1 0 0.050766 12.814649 3.926083 34 1 0 1.005182 7.864180 5.326168 35 1 0 -2.084650 8.969951 4.122709 36 1 0 -2.727095 7.230705 8.979666 37 1 0 -1.118508 6.693072 10.485066 38 1 0 0.472163 5.595909 11.992044 39 1 0 3.102234 4.855752 8.684554 40 1 0 1.487729 5.941843 7.167885 41 1 0 1.940018 8.476302 2.378055 42 1 0 0.523886 10.870680 -0.869988 43 1 0 -1.342557 11.711154 0.596747 44 1 0 -0.908157 10.830482 5.204910 45 1 0 0.196305 9.918717 6.241035 46 1 0 -0.403650 6.452332 3.719966 47 1 0 -2.170102 6.510811 3.625969 48 1 0 -1.192603 7.383754 2.440338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842763 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380479 3.411995 5.618817 3.010008 0.000000 6 N 6.194172 4.680224 5.743121 3.117279 1.348515 7 N 7.487604 4.514538 5.759480 4.810699 2.185650 8 N 2.551247 5.224995 7.395855 2.800231 4.520599 9 N 9.329093 12.572112 13.229095 9.013394 10.429952 10 C 7.358610 5.143778 5.794780 4.235358 2.076258 11 C 6.300222 3.299488 5.625382 4.132684 1.343207 12 C 3.965961 2.906498 5.891332 2.415214 1.441611 13 C 3.993329 2.857416 4.868185 1.404135 2.493410 14 C 2.844063 3.065547 5.789684 2.436924 3.823270 15 C 3.753526 3.991396 5.465747 2.906719 5.033209 16 C 1.731891 4.204105 7.105636 2.958521 4.299319 17 C 1.712331 6.238652 9.477073 4.996614 5.948166 18 C 2.538659 6.272746 8.765820 4.104603 5.463184 19 C 8.172585 11.461537 12.321242 7.984619 9.424847 20 C 3.975885 7.546071 9.495918 4.779379 6.238423 21 C 4.689341 8.627295 10.862480 6.113717 7.256340 22 C 6.060636 9.843565 11.676139 6.991444 8.191957 23 C 6.749772 10.109484 11.267724 6.776662 8.243633 24 C 6.283677 9.210366 9.958331 5.604135 7.365399 25 C 4.971443 7.900708 9.000714 4.471120 6.314627 26 C 5.202107 2.364523 3.614915 2.348164 2.873060 27 C 6.351925 3.614241 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828652 2.344278 3.602020 4.779490 4.376233 31 C 5.526346 1.356436 4.054412 3.668096 3.342677 32 H 8.275981 6.190892 6.186484 4.912998 3.114369 33 H 6.216898 2.662091 5.861971 4.670039 2.126249 34 H 4.149051 4.755139 5.716310 0.971883 3.437976 35 H 2.842793 2.357292 6.088781 3.348067 4.014409 36 H 2.443359 7.127753 10.550515 6.053848 6.848255 37 H 4.411788 8.640071 11.384293 6.627799 7.495444 38 H 6.754908 10.700272 12.727207 8.017064 9.046905 39 H 7.106427 9.650882 9.805291 5.772674 7.688292 40 H 4.913503 7.290489 7.981944 3.597306 5.786028 41 H 6.502935 4.497981 2.584349 2.245050 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263180 2.557091 4.498704 5.743642 5.029670 44 H 3.697324 2.322254 6.405755 3.345379 2.051825 45 H 3.621558 3.890921 6.706737 2.572183 2.056183 46 H 4.225605 4.805107 5.412152 2.562962 5.210232 47 H 3.539979 4.577395 6.403267 3.901180 5.932553 48 H 4.648196 3.725872 4.679936 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842636 6.683932 0.000000 9 N 9.798330 12.007594 7.607376 0.000000 10 C 1.318799 1.356072 6.144569 10.852378 0.000000 11 C 2.201777 1.317803 5.759587 11.722037 2.082169 12 C 2.438614 3.586648 3.289172 9.914100 3.466210 13 C 3.203342 4.417495 2.956319 9.966143 4.225887 14 C 4.645504 5.818998 2.463981 10.009664 5.716438 15 C 5.694648 6.888342 3.133754 10.287119 6.728800 16 C 4.966566 6.461948 1.301183 8.865994 6.184530 17 C 6.451690 8.094559 2.300774 7.744592 7.705993 18 C 5.729334 7.612619 1.376286 6.844230 7.034472 19 C 8.872476 11.090171 6.465632 1.159209 9.981131 20 C 6.207569 8.282574 2.455603 5.378172 7.503031 21 C 7.206926 9.241032 3.728766 4.819448 8.460208 22 C 7.951077 10.066778 4.867132 3.501042 9.159505 23 C 7.819163 10.030245 5.070982 2.586522 8.998838 24 C 6.908265 9.155455 4.228859 3.502372 8.104442 25 C 6.045034 8.245765 2.849542 4.821491 7.312929 26 C 3.636315 4.166634 4.412747 11.318212 4.269674 27 C 4.016389 4.537242 5.171995 11.535207 4.479382 28 C 4.982650 4.959589 6.514445 12.860456 5.139785 29 C 5.572301 5.073724 7.181167 13.918535 5.593783 30 C 5.301328 4.735009 6.659630 13.747450 5.421028 31 C 4.384399 4.269162 5.337220 12.509201 4.779853 32 H 2.094159 2.144465 6.873705 10.875395 1.077325 33 H 3.224622 2.146377 6.090471 12.474139 3.139906 34 H 3.481422 5.398650 1.973875 8.148983 4.725538 35 H 5.067360 5.871766 3.315076 10.915544 6.010551 36 H 7.338326 8.952424 3.340273 7.704739 8.571393 37 H 7.595586 9.492469 4.074240 5.620215 8.829040 38 H 8.816002 10.882612 5.825166 3.481569 9.991957 39 H 7.093672 9.352210 4.862516 3.484592 8.223981 40 H 5.512499 7.697271 2.492322 5.633413 6.773944 41 H 3.963599 4.904619 4.925252 10.761273 4.543005 42 H 6.484273 5.760038 8.249716 14.926878 6.360803 43 H 6.056504 5.208400 7.413725 14.635988 6.081426 44 H 3.281915 3.901857 3.765082 10.638799 4.106363 45 H 2.611308 4.194431 2.693084 8.934725 3.809273 46 H 5.622738 7.068576 2.925839 9.532234 6.708463 47 H 6.654615 7.842656 3.442590 10.482884 7.720387 48 H 5.887543 6.796172 4.133671 11.228748 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435259 1.547756 0.000000 14 C 4.696517 2.529291 1.560513 0.000000 15 C 5.864840 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056057 4.643765 4.773403 3.903998 4.683936 18 C 6.702849 4.263109 4.240456 3.656939 4.326856 19 C 10.731101 8.839291 8.886174 8.882829 9.191966 20 C 7.543374 5.242816 5.252542 4.913266 5.438690 21 C 8.524913 6.305167 6.508584 6.130838 6.726975 22 C 9.479861 7.377957 7.568582 7.321303 7.830583 23 C 9.563670 7.550742 7.589123 7.509248 7.869115 24 C 8.702445 6.692937 6.547905 6.559346 6.807045 25 C 7.656871 5.492775 5.293707 5.201155 5.506832 26 C 3.283858 2.527461 1.516873 2.516005 3.004835 27 C 4.009366 3.634205 2.525313 3.555684 3.569902 28 C 4.590956 4.769947 3.793247 4.696683 4.574079 29 C 4.608508 5.105632 4.333819 5.071958 5.082034 30 C 3.983012 4.384618 3.832076 4.405814 4.702778 31 C 3.268682 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825299 3.694088 4.707781 5.892540 34 H 4.689459 2.631036 1.919766 2.487343 3.018399 35 H 4.638912 2.755006 2.157771 1.089770 2.154319 36 H 7.922121 5.584515 5.823333 4.937120 5.689489 37 H 8.696113 6.479517 6.811949 6.305569 7.012095 38 H 10.303439 8.248528 8.534349 8.253702 8.807569 39 H 9.009627 7.140796 6.878911 7.027154 7.141880 40 H 7.118713 4.990403 4.561741 4.567500 4.733111 41 H 4.512783 3.891165 2.721138 3.781801 3.657693 42 H 5.431878 6.152616 5.413148 6.115407 6.038543 43 H 4.442786 5.043028 4.676267 5.094055 5.453805 44 H 2.643454 1.086488 2.182342 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844457 4.210685 46 H 6.176925 4.172755 2.770280 2.157229 1.088271 47 H 6.753315 4.687073 3.498906 2.164192 1.088442 48 H 5.815902 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466135 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964401 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192206 5.724858 10.265298 6.738288 27 C 4.829364 7.190213 6.534550 10.544234 7.369003 28 C 6.072514 8.468573 7.878823 11.887799 8.745116 29 C 6.522276 8.910685 8.509509 12.907535 9.521505 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053441 8.487930 7.718823 10.087090 8.021651 33 H 5.477092 7.190431 7.022113 11.446116 8.014713 34 H 2.480551 4.225121 3.214560 7.094112 3.811798 35 H 2.117326 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720403 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157456 5.875086 4.619354 2.667642 3.397032 40 H 3.755261 4.030530 2.676093 4.581443 2.143879 41 H 4.850330 7.106891 6.274648 9.812478 6.928062 42 H 7.579575 9.970453 9.581590 13.930234 10.590083 43 H 6.472315 8.680228 8.600138 13.560181 9.809269 44 H 3.046099 4.663371 4.600715 9.539908 5.745607 45 H 2.628585 3.926674 3.452490 7.857388 4.313104 46 H 2.745296 4.784958 4.142610 8.473614 5.016065 47 H 2.699470 4.527512 4.395833 9.379270 5.559925 48 H 3.427649 5.714215 5.375816 10.151199 6.475860 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015839 9.055603 9.005371 7.893681 6.682485 27 C 8.709656 9.623453 9.377893 8.150413 7.057274 28 C 10.086575 11.005072 10.741869 9.496087 8.423458 29 C 10.820820 11.836209 11.701163 10.515102 9.365091 30 C 10.277857 11.387055 11.412433 10.324424 9.092498 31 C 8.921402 10.049846 10.130358 9.091855 7.832077 32 H 8.938137 9.501686 9.225486 8.337887 7.698419 33 H 8.978838 10.029887 10.219474 9.387400 8.259604 34 H 5.154803 6.032443 5.850376 4.711598 3.528591 35 H 6.801295 8.063395 8.378331 7.512411 6.140478 36 H 2.911338 4.235938 5.266799 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291220 9.093186 8.715198 7.431278 6.435702 42 H 11.895532 12.902305 12.741575 11.536102 10.405664 43 H 10.987080 12.146549 12.256952 11.219056 9.957259 44 H 6.704990 7.876253 8.210031 7.452305 6.204425 45 H 5.303688 6.351526 6.569709 5.802684 4.636731 46 H 6.366126 7.340978 7.213195 6.059909 4.840225 47 H 6.751262 7.895282 8.042134 7.079242 5.778798 48 H 7.782369 8.869594 8.853222 7.735924 6.466331 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153493 5.153237 5.736234 6.288594 6.283270 33 H 3.376252 4.281217 4.708307 4.423144 3.540934 34 H 3.182159 3.591082 4.972838 5.854704 5.615279 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235181 8.258840 9.530390 9.937291 9.110483 37 H 8.322786 9.153686 10.512771 11.132004 10.466623 38 H 10.034789 10.649488 12.031949 12.830877 12.333508 39 H 8.112794 8.187430 9.485098 10.598481 10.547771 40 H 5.856712 6.111260 7.459364 8.456304 8.279991 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232061 4.259337 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996695 4.612987 5.524561 5.913843 5.448511 48 H 2.664250 3.040057 3.796816 4.215799 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739157 0.000000 33 H 2.919832 4.151888 0.000000 34 H 4.416840 5.368462 5.232427 0.000000 35 H 2.801575 7.009687 4.402314 3.495441 0.000000 36 H 7.760881 9.333966 8.027182 5.261105 5.198822 37 H 9.092245 9.379576 9.047716 5.700507 6.826215 38 H 10.981858 10.316974 10.832706 7.061379 8.935765 39 H 9.387644 8.350442 9.762098 4.972628 8.039953 40 H 7.076315 7.173728 7.733668 2.705578 5.586093 41 H 3.358089 5.071119 4.978647 3.152774 4.414234 42 H 3.376666 6.974602 5.196649 6.903842 5.945103 43 H 2.129151 6.963875 3.774061 6.532879 4.527395 44 H 2.968443 5.152022 2.547911 3.531928 2.452931 45 H 4.131425 4.675698 3.710338 2.390059 3.254262 46 H 4.352828 7.437196 6.381855 2.560861 3.053911 47 H 4.501098 8.582594 6.690344 3.847689 2.510264 48 H 3.199827 7.603741 5.766111 3.659109 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688521 2.450507 0.000000 39 H 6.301473 4.942899 4.290057 0.000000 40 H 4.765339 4.284916 4.942019 2.467084 0.000000 41 H 8.180142 8.846362 10.142980 7.364174 5.437878 42 H 10.992451 12.210124 13.901718 11.580869 9.477860 43 H 9.605452 11.090997 13.059182 11.496319 9.191046 44 H 5.524103 6.711368 8.681661 7.993032 5.787257 45 H 4.824083 5.490476 7.199783 6.328414 4.282797 46 H 5.802474 6.807023 8.362284 6.283903 3.965610 47 H 5.430521 6.941634 8.820988 7.491731 5.123341 48 H 6.718697 8.074663 9.859154 7.989158 5.622542 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652459 6.241534 4.711630 0.000000 45 H 4.477020 7.181935 6.118735 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327998 47 H 4.723719 6.817599 6.074914 4.769184 4.904312 48 H 3.318260 5.105218 4.706135 4.427607 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190657751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792230717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000012 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3089 1616. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000054 0.000003981 0.000001297 2 9 0.000002222 0.000003248 0.000001492 3 9 -0.000001518 -0.000001064 -0.000000575 4 8 -0.000000571 -0.000000833 -0.000000366 5 7 0.000003077 -0.000000918 0.000000744 6 7 0.000003260 -0.000002655 -0.000000397 7 7 0.000005149 -0.000002066 0.000000595 8 7 -0.000000996 0.000000786 -0.000000070 9 7 -0.000003084 -0.000005906 -0.000002521 10 6 0.000004430 -0.000003005 -0.000000094 11 6 0.000004737 -0.000000779 0.000000342 12 6 0.000002298 0.000000636 0.000000648 13 6 0.000000200 0.000000606 0.000000382 14 6 -0.000000608 0.000002417 0.000000604 15 6 -0.000002730 0.000002530 0.000000227 16 6 -0.000000906 0.000002098 0.000000587 17 6 -0.000000492 0.000002473 0.000000716 18 6 -0.000000992 0.000001019 0.000000157 19 6 -0.000002840 -0.000004646 -0.000002078 20 6 -0.000001455 -0.000000505 -0.000000425 21 6 -0.000000997 -0.000000501 -0.000000244 22 6 -0.000001546 -0.000001828 -0.000000895 23 6 -0.000002146 -0.000003382 -0.000001464 24 6 -0.000002782 -0.000003276 -0.000001703 25 6 -0.000002135 -0.000002024 -0.000001136 26 6 0.000000403 0.000000860 0.000000316 27 6 -0.000000591 -0.000000277 -0.000000102 28 6 -0.000000370 -0.000000044 -0.000000337 29 6 0.000000425 0.000001281 0.000000530 30 6 0.000001270 0.000002430 0.000001126 31 6 0.000001228 0.000002203 0.000000840 32 1 0.000004653 -0.000004652 -0.000000505 33 1 0.000004926 0.000000850 0.000001258 34 1 -0.000000925 -0.000000809 -0.000000490 35 1 0.000000034 0.000003418 0.000001089 36 1 -0.000000218 0.000002961 0.000000916 37 1 -0.000000269 0.000000558 0.000000108 38 1 -0.000001102 -0.000001872 -0.000000797 39 1 -0.000003373 -0.000004413 -0.000002110 40 1 -0.000002622 -0.000001936 -0.000001152 41 1 -0.000001343 -0.000001233 -0.000000635 42 1 0.000000450 0.000001408 0.000000510 43 1 0.000002105 0.000003422 0.000001522 44 1 0.000002877 0.000001639 0.000001140 45 1 0.000002109 -0.000000071 0.000000403 46 1 -0.000003338 0.000001410 -0.000000237 47 1 -0.000003289 0.000003742 0.000000508 48 1 -0.000002668 0.000002719 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005906 RMS 0.000002043 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 0.000000049 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -2.82D-11 DEPred=-9.99D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.36009590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 -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 0.000279 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.604471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901551 8.100724 6.703129 2 9 0 -1.707151 11.025968 3.033180 3 9 0 2.316925 9.183277 -0.078954 4 8 0 1.179273 8.317559 4.484331 5 7 0 1.080555 11.284236 4.983511 6 7 0 2.361942 11.070329 5.345155 7 7 0 2.167740 13.017926 4.215779 8 7 0 -0.478476 7.325595 6.511440 9 7 0 3.572278 4.011882 12.032564 10 6 0 2.969787 12.137039 4.863612 11 6 0 0.986133 12.441979 4.309034 12 6 0 0.046425 10.312782 5.238646 13 6 0 0.063906 9.133641 4.236214 14 6 0 -1.255960 8.316074 4.393504 15 6 0 -1.256744 7.085930 3.485366 16 6 0 -1.425135 7.892698 5.822014 17 6 0 -2.169900 7.374488 8.070369 18 6 0 -0.876115 7.028296 7.795052 19 6 0 2.818150 4.523500 11.316112 20 6 0 0.069869 6.386678 8.713197 21 6 0 -0.204431 6.282079 10.080704 22 6 0 0.690318 5.670428 10.936740 23 6 0 1.888758 5.153167 10.434652 24 6 0 2.176244 5.255867 9.071113 25 6 0 1.271746 5.867231 8.223102 26 6 0 0.189272 9.631604 2.808901 27 6 0 1.219477 9.178812 1.991260 28 6 0 1.313103 9.636218 0.689997 29 6 0 0.414746 10.538053 0.151299 30 6 0 -0.614917 11.000250 0.959053 31 6 0 -0.705590 10.540999 2.257551 32 1 0 4.028900 12.287481 4.991190 33 1 0 0.050752 12.814635 3.926005 34 1 0 1.005183 7.864206 5.326186 35 1 0 -2.084650 8.969935 4.122697 36 1 0 -2.727066 7.230771 8.979694 37 1 0 -1.118436 6.693179 10.485090 38 1 0 0.472225 5.595978 11.992052 39 1 0 3.102165 4.855604 8.684506 40 1 0 1.487667 5.941731 7.167853 41 1 0 1.940040 8.476325 2.378085 42 1 0 0.523901 10.870646 -0.869997 43 1 0 -1.342567 11.711110 0.596713 44 1 0 -0.908189 10.830497 5.204889 45 1 0 0.196268 9.918750 6.241035 46 1 0 -0.403609 6.452336 3.719997 47 1 0 -2.170060 6.510789 3.625982 48 1 0 -1.192561 7.383732 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842744 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650076 4.215774 4.781975 0.000000 5 N 5.380428 3.412008 5.618824 3.009999 0.000000 6 N 6.194110 4.680247 5.743165 3.117285 1.348515 7 N 7.487556 4.514556 5.759472 4.810679 2.185650 8 N 2.551247 5.225006 7.395846 2.800232 4.520618 9 N 9.329093 12.572139 13.229062 9.013388 10.430003 10 C 7.358552 5.143803 5.794816 4.235354 2.076258 11 C 6.300181 3.299496 5.625351 4.132659 1.343207 12 C 3.965914 2.906500 5.891334 2.415212 1.441611 13 C 3.993310 2.857417 4.868185 1.404135 2.493408 14 C 2.844067 3.065547 5.789682 2.436926 3.823270 15 C 3.753558 3.991395 5.465744 2.906720 5.033208 16 C 1.731890 4.204105 7.105633 2.958520 4.299313 17 C 1.712331 6.238647 9.477066 4.996600 5.948132 18 C 2.538659 6.272752 8.765809 4.104594 5.463181 19 C 8.172584 11.461562 12.321212 7.984613 9.424894 20 C 3.975885 7.546085 9.495901 4.779372 6.238439 21 C 4.689343 8.627297 10.862451 6.113691 7.256318 22 C 6.060637 9.843573 11.676107 6.991421 8.191951 23 C 6.749771 10.109507 11.267698 6.776656 8.243672 24 C 6.283674 9.210399 9.958317 5.604149 7.365477 25 C 4.971440 7.900739 9.000705 4.471138 6.314701 26 C 5.202095 2.364524 3.614915 2.348165 2.873065 27 C 6.351918 3.614241 2.343116 2.637949 3.661376 28 C 7.501920 4.067412 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934608 30 C 6.828643 2.344278 3.602020 4.779490 4.376246 31 C 5.526333 1.356437 4.054412 3.668097 3.342689 32 H 8.275918 6.190921 6.186542 4.912999 3.114370 33 H 6.216870 2.662084 5.861910 4.670008 2.126249 34 H 4.149034 4.755141 5.716306 0.971883 3.437981 35 H 2.842796 2.357291 6.088780 3.348068 4.014412 36 H 2.443360 7.127746 10.550508 6.053832 6.848214 37 H 4.411792 8.640058 11.384257 6.627759 7.495381 38 H 6.754911 10.700273 12.727168 8.017032 9.046877 39 H 7.106424 9.650927 9.805283 5.772705 7.688405 40 H 4.913497 7.290530 7.981948 3.597354 5.786142 41 H 6.502929 4.497981 2.584350 2.245048 3.925725 42 H 8.761189 4.498501 2.586097 5.967964 5.894445 43 H 7.263170 2.557091 4.498704 5.743643 5.029686 44 H 3.697280 2.322255 6.405754 3.345378 2.051826 45 H 3.621496 3.890921 6.706740 2.572182 2.056182 46 H 4.225633 4.805106 5.412150 2.562963 5.210227 47 H 3.540030 4.577394 6.403263 3.901181 5.932553 48 H 4.648226 3.725873 4.679930 3.267335 5.181568 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842647 6.683947 0.000000 9 N 9.798368 12.007651 7.607372 0.000000 10 C 1.318799 1.356071 6.144579 10.852421 0.000000 11 C 2.201777 1.317803 5.759606 11.722099 2.082169 12 C 2.438614 3.586647 3.289196 9.914146 3.466210 13 C 3.203354 4.417488 2.956326 9.966151 4.225894 14 C 4.645511 5.818996 2.463977 10.009655 5.716442 15 C 5.694659 6.888336 3.133730 10.287070 6.728807 16 C 4.966556 6.461942 1.301183 8.865991 6.184521 17 C 6.451637 8.094527 2.300774 7.744592 7.705944 18 C 5.729314 7.612616 1.376286 6.844228 7.034456 19 C 8.872509 11.090222 6.465629 1.159209 9.981169 20 C 6.207567 8.282589 2.455602 5.378171 7.503032 21 C 7.206874 9.241006 3.728763 4.819448 8.460158 22 C 7.951043 10.066768 4.867129 3.501042 9.159472 23 C 7.819187 10.030286 5.070979 2.586522 8.998865 24 C 6.908344 9.155540 4.228858 3.502370 8.104524 25 C 6.045108 8.245840 2.849542 4.821490 7.313003 26 C 3.636345 4.166631 4.412750 11.318213 4.269696 27 C 4.016425 4.537233 5.171991 11.535191 4.479408 28 C 4.982693 4.959585 6.514440 12.860437 5.139822 29 C 5.572344 5.073731 7.181165 13.918526 5.593825 30 C 5.301366 4.735024 6.659633 13.747455 5.421067 31 C 4.384431 4.269174 5.337225 12.509212 4.779884 32 H 2.094159 2.144465 6.873712 10.875430 1.077325 33 H 3.224622 2.146376 6.090494 12.474210 3.139906 34 H 3.481433 5.398645 1.973873 8.148980 4.725542 35 H 5.067369 5.871772 3.315078 10.915545 6.010560 36 H 7.338261 8.952383 3.340273 7.704739 8.571332 37 H 7.595486 9.492399 4.074235 5.620216 8.828941 38 H 8.815939 10.882578 5.825162 3.481570 9.991894 39 H 7.093800 9.352335 4.862516 3.484590 8.224114 40 H 5.512631 7.697387 2.492323 5.633412 6.774071 41 H 3.963630 4.904600 4.925244 10.761246 4.543022 42 H 6.484318 5.760046 8.249713 14.926866 6.360848 43 H 6.056541 5.208422 7.413730 14.636000 6.081467 44 H 3.281912 3.901861 3.765112 10.638855 4.106363 45 H 2.611298 4.194432 2.693112 8.934782 3.809267 46 H 5.622746 7.068565 2.925806 9.532170 6.708465 47 H 6.654623 7.842653 3.442562 10.482824 7.720392 48 H 5.887561 6.796168 4.133650 11.228696 6.766924 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435245 1.547756 0.000000 14 C 4.696510 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056037 4.643740 4.773390 3.903999 4.683948 18 C 6.702855 4.263114 4.240454 3.656936 4.326845 19 C 10.731157 8.839334 8.886182 8.882820 9.191920 20 C 7.543399 5.242837 5.252544 4.913262 5.438665 21 C 8.524905 6.305159 6.508570 6.130832 6.726963 22 C 9.479869 7.377962 7.568573 7.321297 7.830560 23 C 9.563718 7.550780 7.589130 7.509241 7.869074 24 C 8.702527 6.693005 6.547928 6.559338 6.806990 25 C 7.656946 5.492842 5.293731 5.201149 5.506780 26 C 3.283838 2.527463 1.516873 2.516005 3.004834 27 C 4.009337 3.634207 2.525313 3.555683 3.569900 28 C 4.590929 4.769949 3.793248 4.696682 4.574076 29 C 4.608489 5.105635 4.333819 5.071957 5.082031 30 C 3.983003 4.384621 3.832077 4.405813 4.702776 31 C 3.268675 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122292 6.637699 7.567145 33 H 1.077275 2.825300 3.694066 4.707771 5.892519 34 H 4.689453 2.631046 1.919768 2.487338 3.018385 35 H 4.638914 2.755006 2.157771 1.089769 2.154320 36 H 7.922096 5.584486 5.823319 4.937122 5.689505 37 H 8.696067 6.479475 6.811919 6.305563 7.012098 38 H 10.303427 8.248517 8.534331 8.253695 8.807553 39 H 9.009741 7.140888 6.878948 7.027147 7.141813 40 H 7.118820 4.990500 4.561786 4.567494 4.733042 41 H 4.512750 3.891164 2.721137 3.781799 3.657690 42 H 5.431861 6.152619 5.413148 6.115406 6.038540 43 H 4.442786 5.043032 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157134 2.844452 4.210680 46 H 6.176907 4.172753 2.770279 2.157228 1.088271 47 H 6.753306 4.687072 3.498906 2.164192 1.088442 48 H 5.815888 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716351 6.598759 5.685021 0.000000 20 C 3.586374 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016268 2.496439 3.708750 1.398663 22 C 5.964399 4.393262 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257713 1.427313 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192197 5.724855 10.265299 6.738287 27 C 4.829362 7.190204 6.534541 10.544219 7.368993 28 C 6.072512 8.468567 7.878816 11.887782 8.745106 29 C 6.522275 8.910679 8.509505 12.907527 9.521499 30 C 5.827668 8.132339 7.910469 12.688692 9.048797 31 C 4.498515 6.779369 6.559884 11.431735 7.715898 32 H 7.053430 8.487871 7.718798 10.087118 8.021642 33 H 5.477094 7.190428 7.022132 11.446183 8.014749 34 H 2.480545 4.225105 3.214549 7.094109 3.811790 35 H 2.117328 4.258736 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720410 2.721641 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875083 4.619354 2.667641 3.397032 40 H 3.755259 4.030523 2.676091 4.581443 2.143879 41 H 4.850326 7.106880 6.274635 9.812453 6.928045 42 H 7.579573 9.970448 9.581586 13.930223 10.590077 43 H 6.472315 8.680225 8.600140 13.560192 9.809275 44 H 3.046102 4.663356 4.600729 9.539962 5.745638 45 H 2.628576 3.926637 3.452492 7.857442 4.313130 46 H 2.745294 4.784965 4.142592 8.473553 5.016029 47 H 2.699472 4.527534 4.395822 9.379215 5.559897 48 H 3.427650 5.714227 5.375806 10.151151 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397294 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015824 9.055591 9.005371 7.893696 6.682501 27 C 8.709632 9.623429 9.377879 8.150413 7.057277 28 C 10.086553 11.005049 10.741853 9.496083 8.423458 29 C 10.820803 11.836193 11.701156 10.515106 9.365096 30 C 10.277848 11.387049 11.412438 10.324439 9.092513 31 C 8.921395 10.049843 10.130367 9.091876 7.832098 32 H 8.938070 9.501636 9.225503 8.337967 7.698491 33 H 8.978850 10.029913 10.219532 9.387483 8.259679 34 H 5.154778 6.032423 5.850372 4.711613 3.528610 35 H 6.801297 8.063397 8.378332 7.512412 6.140479 36 H 2.911345 4.235944 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399044 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291189 9.093153 8.715175 7.431270 6.435698 42 H 11.895516 12.902287 12.741565 11.536103 10.405666 43 H 10.987076 12.146548 12.256962 11.219075 9.957277 44 H 6.704996 7.876272 8.210080 7.452377 6.204494 45 H 5.303678 6.351533 6.569758 5.802769 4.636814 46 H 6.366102 7.340943 7.213139 6.059837 4.840157 47 H 6.751256 7.895262 8.042085 7.079170 5.778729 48 H 7.782355 8.869570 8.853180 7.735869 6.466281 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153524 5.153277 5.736289 6.288652 6.283321 33 H 3.376211 4.281164 4.708249 4.423089 3.540891 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036203 36 H 7.235172 8.258831 9.530384 9.937286 9.110479 37 H 8.322759 9.153653 10.512740 11.131978 10.466603 38 H 10.034769 10.649457 12.031918 12.830855 12.333495 39 H 8.112820 8.187441 9.485103 10.598493 10.547796 40 H 5.856744 6.111279 7.459378 8.456320 8.280016 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895258 4.193142 5.171526 5.232059 4.259336 45 H 3.444132 4.433403 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718591 5.486200 5.324565 47 H 3.996693 4.612985 5.524558 5.913840 5.448508 48 H 2.664249 3.040053 3.796812 4.215796 3.950585 31 32 33 34 35 31 C 0.000000 32 H 5.739197 0.000000 33 H 2.919797 4.151888 0.000000 34 H 4.416841 5.368468 5.232418 0.000000 35 H 2.801574 7.009699 4.402312 3.495438 0.000000 36 H 7.760875 9.333893 8.027178 5.261088 5.198827 37 H 9.092225 9.379457 9.047697 5.700469 6.826216 38 H 10.981848 10.316889 10.832717 7.061351 8.935768 39 H 9.387675 8.350581 9.762204 4.972658 8.039954 40 H 7.076348 7.173859 7.733764 2.705630 5.586093 41 H 3.358089 5.071150 4.978594 3.152768 4.414232 42 H 3.376666 6.974665 5.196595 6.903840 5.945102 43 H 2.129151 6.963928 3.774029 6.532880 4.527393 44 H 2.968443 5.152020 2.547924 3.531938 2.452935 45 H 4.131427 4.675689 3.710350 2.390072 3.254257 46 H 4.352827 7.437203 6.381829 2.560843 3.053911 47 H 4.501096 8.582603 6.690329 3.847675 2.510264 48 H 3.199827 7.603761 5.766083 3.659095 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267799 0.000000 38 H 4.688531 2.450508 0.000000 39 H 6.301467 4.942900 4.290058 0.000000 40 H 4.765330 4.284916 4.942020 2.467086 0.000000 41 H 8.180130 8.846322 10.142940 7.364176 5.437893 42 H 10.992447 12.210099 13.901695 11.580877 9.477873 43 H 9.605449 11.090981 13.059175 11.496347 9.191073 44 H 5.524083 6.711344 8.681666 7.993123 5.787347 45 H 4.824040 5.490424 7.199771 6.328525 4.282917 46 H 5.802485 6.807016 8.362256 6.283816 3.965520 47 H 5.430549 6.941653 8.820980 7.491639 5.123245 48 H 6.718714 8.074663 9.859137 7.989091 5.622478 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652456 6.241533 4.711629 0.000000 45 H 4.477021 7.181938 6.118737 1.767684 0.000000 46 H 3.374900 6.438151 6.187992 4.650570 4.327992 47 H 4.723717 6.817596 6.074912 4.769187 4.904306 48 H 3.318256 5.105215 4.706134 4.427610 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190315258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2791888153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000025 0.000022 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2790 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3096 1661. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000003611 0.000001100 2 9 0.000002242 0.000003260 0.000001466 3 9 -0.000001285 -0.000001143 -0.000000730 4 8 -0.000000783 -0.000000820 -0.000000439 5 7 0.000003815 -0.000000680 -0.000000045 6 7 0.000003147 -0.000002467 0.000000154 7 7 0.000005401 -0.000001967 0.000000209 8 7 -0.000001211 0.000000765 0.000000065 9 7 -0.000003138 -0.000005834 -0.000002473 10 6 0.000004351 -0.000003576 -0.000000195 11 6 0.000004314 -0.000000217 0.000001337 12 6 0.000002132 0.000000161 0.000000502 13 6 0.000000373 0.000000681 0.000000080 14 6 -0.000000854 0.000002200 0.000000618 15 6 -0.000002570 0.000002624 0.000000348 16 6 -0.000000368 0.000002266 0.000000530 17 6 -0.000000375 0.000002657 0.000000711 18 6 -0.000000943 0.000000835 0.000000067 19 6 -0.000002678 -0.000004786 -0.000002100 20 6 -0.000001344 -0.000000530 -0.000000455 21 6 -0.000001018 -0.000000524 -0.000000500 22 6 -0.000001214 -0.000001992 -0.000000923 23 6 -0.000002427 -0.000003223 -0.000001568 24 6 -0.000002646 -0.000003363 -0.000001390 25 6 -0.000002441 -0.000001804 -0.000001028 26 6 0.000000307 0.000000886 0.000000357 27 6 -0.000000570 -0.000000164 -0.000000301 28 6 -0.000000681 -0.000000020 0.000000258 29 6 0.000000394 0.000001311 0.000000412 30 6 0.000001405 0.000002377 0.000000914 31 6 0.000001297 0.000002164 0.000001159 32 1 0.000004634 -0.000004584 -0.000000559 33 1 0.000004823 0.000000662 0.000001207 34 1 -0.000000877 -0.000000848 -0.000000383 35 1 0.000000030 0.000003507 0.000001127 36 1 -0.000000218 0.000003080 0.000000918 37 1 -0.000000332 0.000000547 0.000000115 38 1 -0.000001087 -0.000001896 -0.000000845 39 1 -0.000003435 -0.000004370 -0.000002078 40 1 -0.000002625 -0.000001911 -0.000001151 41 1 -0.000001301 -0.000001279 -0.000000727 42 1 0.000000398 0.000001422 0.000000554 43 1 0.000002113 0.000003431 0.000001514 44 1 0.000002793 0.000001713 0.000001069 45 1 0.000002113 0.000000022 0.000000469 46 1 -0.000003407 0.000001383 -0.000000242 47 1 -0.000003394 0.000003640 0.000000483 48 1 -0.000002741 0.000002794 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000002044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000071 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= 1.18D-11 DEPred=-2.60D-11 R=-4.54D-01 Trust test=-4.54D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.46246343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39346 0.60654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 -0.00000 0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58383 0.00000 -0.00000 0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 0.00000 -0.00000 2.03351 R31 2.77059 0.00000 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-0.00000 -0.00000 0.00085 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.01088 0.00000 0.00000 0.00000 0.00000 -0.01088 D103 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 -0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 0.00000 -0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 0.00000 -0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 0.00000 0.00000 -0.00000 0.00000 -3.11813 D108 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D109 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 -0.00000 -0.00000 0.00000 -0.00000 -0.00105 D111 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D112 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D115 0.00463 0.00000 0.00000 -0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 0.00000 0.00000 -0.01639 D124 -3.13646 -0.00000 -0.00000 0.00000 -0.00000 -3.13646 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 0.000031 0.000004 NO Predicted change in Energy=-3.837414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901565 8.100688 6.703114 2 9 0 -1.707139 11.025981 3.033198 3 9 0 2.316906 9.183278 -0.078968 4 8 0 1.179267 8.317537 4.484315 5 7 0 1.080574 11.284218 4.983509 6 7 0 2.361966 11.070295 5.345123 7 7 0 2.167756 13.017913 4.215785 8 7 0 -0.478477 7.325598 6.511440 9 7 0 3.572286 4.011932 12.032589 10 6 0 2.969810 12.137008 4.863584 11 6 0 0.986146 12.441975 4.309057 12 6 0 0.046442 10.312767 5.238649 13 6 0 0.063907 9.133631 4.236210 14 6 0 -1.255964 8.316075 4.393502 15 6 0 -1.256765 7.085936 3.485357 16 6 0 -1.425138 7.892692 5.822010 17 6 0 -2.169912 7.374457 8.070357 18 6 0 -0.876121 7.028285 7.795047 19 6 0 2.818156 4.523539 11.316132 20 6 0 0.069866 6.386679 8.713198 21 6 0 -0.204454 6.282050 10.080699 22 6 0 0.690298 5.670411 10.936741 23 6 0 1.888761 5.153193 10.434665 24 6 0 2.176267 5.255922 9.071133 25 6 0 1.271766 5.867274 8.223116 26 6 0 0.189271 9.631602 2.808900 27 6 0 1.219468 9.178807 1.991250 28 6 0 1.313092 9.636222 0.689991 29 6 0 0.414740 10.538068 0.151304 30 6 0 -0.614915 11.000269 0.959066 31 6 0 -0.705585 10.541009 2.257561 32 1 0 4.028927 12.287439 4.991142 33 1 0 0.050760 12.814644 3.926054 34 1 0 1.005182 7.864189 5.326175 35 1 0 -2.084650 8.969945 4.122704 36 1 0 -2.727084 7.230731 8.979677 37 1 0 -1.118479 6.693115 10.485076 38 1 0 0.472189 5.595938 11.992048 39 1 0 3.102206 4.855692 8.684535 40 1 0 1.487704 5.941797 7.167872 41 1 0 1.940027 8.476311 2.378067 42 1 0 0.523893 10.870667 -0.869991 43 1 0 -1.342560 11.711137 0.596734 44 1 0 -0.908169 10.830488 5.204902 45 1 0 0.196291 9.918729 6.241035 46 1 0 -0.403634 6.452333 3.719978 47 1 0 -2.170085 6.510802 3.625973 48 1 0 -1.192586 7.383745 2.440343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842755 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650084 4.215774 4.781975 0.000000 5 N 5.380459 3.412000 5.618820 3.010005 0.000000 6 N 6.194148 4.680232 5.743137 3.117281 1.348515 7 N 7.487585 4.514544 5.759477 4.810692 2.185650 8 N 2.551247 5.224999 7.395852 2.800231 4.520607 9 N 9.329093 12.572122 13.229082 9.013391 10.429971 10 C 7.358587 5.143787 5.794793 4.235357 2.076258 11 C 6.300205 3.299491 5.625370 4.132675 1.343207 12 C 3.965942 2.906499 5.891333 2.415213 1.441611 13 C 3.993321 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753538 3.991396 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105635 2.958521 4.299317 17 C 1.712331 6.238650 9.477070 4.996609 5.948153 18 C 2.538659 6.272748 8.765816 4.104600 5.463183 19 C 8.172584 11.461546 12.321230 7.984616 9.424865 20 C 3.975885 7.546076 9.495912 4.779376 6.238429 21 C 4.689342 8.627295 10.862468 6.113706 7.256330 22 C 6.060636 9.843567 11.676126 6.991435 8.191954 23 C 6.749771 10.109493 11.267713 6.776660 8.243648 24 C 6.283676 9.210379 9.958326 5.604141 7.365430 25 C 4.971442 7.900720 9.000711 4.471127 6.314656 26 C 5.202102 2.364524 3.614915 2.348165 2.873061 27 C 6.351922 3.614241 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604807 29 C 7.737243 3.611890 2.346640 4.928514 4.934600 30 C 6.828648 2.344278 3.602020 4.779490 4.376237 31 C 5.526340 1.356436 4.054412 3.668097 3.342681 32 H 8.275957 6.190902 6.186505 4.912999 3.114369 33 H 6.216886 2.662088 5.861949 4.670028 2.126249 34 H 4.149044 4.755140 5.716308 0.971883 3.437978 35 H 2.842794 2.357291 6.088781 3.348067 4.014410 36 H 2.443359 7.127750 10.550512 6.053842 6.848239 37 H 4.411789 8.640065 11.384278 6.627783 7.495418 38 H 6.754909 10.700272 12.727191 8.017051 9.046893 39 H 7.106426 9.650900 9.805288 5.772686 7.688337 40 H 4.913500 7.290506 7.981946 3.597325 5.786074 41 H 6.502933 4.497981 2.584349 2.245049 3.925726 42 H 8.761192 4.498501 2.586097 5.967964 5.894437 43 H 7.263176 2.557091 4.498704 5.743642 5.029676 44 H 3.697306 2.322255 6.405755 3.345379 2.051825 45 H 3.621533 3.890921 6.706738 2.572182 2.056183 46 H 4.225617 4.805107 5.412152 2.562962 5.210230 47 H 3.539999 4.577395 6.403266 3.901180 5.932553 48 H 4.648208 3.725873 4.679934 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683938 0.000000 9 N 9.798345 12.007616 7.607374 0.000000 10 C 1.318799 1.356072 6.144573 10.852395 0.000000 11 C 2.201777 1.317803 5.759594 11.722060 2.082169 12 C 2.438614 3.586647 3.289181 9.914117 3.466210 13 C 3.203347 4.417493 2.956322 9.966146 4.225890 14 C 4.645507 5.818997 2.463979 10.009660 5.716440 15 C 5.694652 6.888340 3.133744 10.287100 6.728802 16 C 4.966562 6.461945 1.301183 8.865993 6.184527 17 C 6.451670 8.094546 2.300774 7.744592 7.705974 18 C 5.729326 7.612618 1.376286 6.844229 7.034466 19 C 8.872489 11.090191 6.465631 1.159209 9.981146 20 C 6.207569 8.282580 2.455603 5.378171 7.503032 21 C 7.206906 9.241020 3.728765 4.819448 8.460188 22 C 7.951064 10.066773 4.867130 3.501042 9.159491 23 C 7.819173 10.030261 5.070981 2.586522 8.998849 24 C 6.908297 9.155489 4.228859 3.502371 8.104475 25 C 6.045065 8.245795 2.849542 4.821491 7.312959 26 C 3.636326 4.166633 4.412748 11.318212 4.269682 27 C 4.016402 4.537239 5.171994 11.535200 4.479392 28 C 4.982665 4.959587 6.514443 12.860448 5.139798 29 C 5.572317 5.073726 7.181166 13.918531 5.593798 30 C 5.301342 4.735015 6.659631 13.747452 5.421042 31 C 4.384410 4.269166 5.337222 12.509205 4.779864 32 H 2.094159 2.144465 6.873708 10.875409 1.077325 33 H 3.224622 2.146377 6.090480 12.474165 3.139906 34 H 3.481427 5.398649 1.973874 8.148982 4.725540 35 H 5.067364 5.871768 3.315076 10.915544 6.010554 36 H 7.338301 8.952407 3.340273 7.704739 8.571370 37 H 7.595546 9.492440 4.074238 5.620215 8.829000 38 H 8.815977 10.882597 5.825164 3.481569 9.991932 39 H 7.093723 9.352261 4.862516 3.484591 8.224035 40 H 5.512553 7.697318 2.492323 5.633413 6.773996 41 H 3.963610 4.904612 4.925249 10.761262 4.543012 42 H 6.484289 5.760041 8.249715 14.926873 6.360819 43 H 6.056517 5.208408 7.413727 14.635992 6.081441 44 H 3.281914 3.901858 3.765094 10.638820 4.106363 45 H 2.611305 4.194431 2.693095 8.934747 3.809271 46 H 5.622741 7.068572 2.925826 9.532209 6.708464 47 H 6.654618 7.842655 3.442579 10.482861 7.720389 48 H 5.887549 6.796171 4.133663 11.228727 6.766916 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435254 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864835 3.896770 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477732 17 C 7.056048 4.643755 4.773398 3.903998 4.683941 18 C 6.702851 4.263111 4.240455 3.656938 4.326852 19 C 10.731122 8.839307 8.886177 8.882825 9.191948 20 C 7.543384 5.242824 5.252543 4.913265 5.438680 21 C 8.524908 6.305163 6.508578 6.130835 6.726971 22 C 9.479863 7.377958 7.568578 7.321301 7.830574 23 C 9.563688 7.550756 7.589126 7.509245 7.869099 24 C 8.702477 6.692964 6.547914 6.559343 6.807023 25 C 7.656901 5.492801 5.293716 5.201153 5.506811 26 C 3.283851 2.527462 1.516873 2.516005 3.004834 27 C 4.009355 3.634206 2.525313 3.555684 3.569901 28 C 4.590945 4.769948 3.793247 4.696683 4.574078 29 C 4.608501 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122286 6.637695 7.567137 33 H 1.077275 2.825299 3.694080 4.707777 5.892532 34 H 4.689458 2.631040 1.919767 2.487341 3.018393 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922110 5.584503 5.823327 4.937121 5.689495 37 H 8.696093 6.479499 6.811936 6.305566 7.012096 38 H 10.303432 8.248522 8.534342 8.253699 8.807563 39 H 9.009673 7.140832 6.878926 7.027152 7.141854 40 H 7.118757 4.990442 4.561759 4.567498 4.733084 41 H 4.512771 3.891165 2.721137 3.781800 3.657692 42 H 5.431871 6.152617 5.413148 6.115407 6.038542 43 H 4.442785 5.043030 4.676267 5.094055 5.453805 44 H 2.643456 1.086488 2.182343 2.664883 4.135217 45 H 3.274627 1.087427 2.157134 2.844455 4.210683 46 H 6.176918 4.172754 2.770280 2.157229 1.088271 47 H 6.753311 4.687073 3.498906 2.164192 1.088442 48 H 5.815897 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218964 0.000000 21 C 4.713880 3.016265 2.496439 3.708750 1.398663 22 C 5.964400 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791651 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760331 2.478832 3.709945 1.398044 26 C 3.835226 6.192202 5.724857 10.265298 6.738288 27 C 4.829364 7.190209 6.534546 10.544228 7.368999 28 C 6.072513 8.468571 7.878820 11.887792 8.745112 29 C 6.522276 8.910683 8.509508 12.907531 9.521503 30 C 5.827669 8.132342 7.910470 12.688689 9.048796 31 C 4.498515 6.779373 6.559883 11.431728 7.715895 32 H 7.053437 8.487907 7.718814 10.087101 8.021648 33 H 5.477092 7.190428 7.022120 11.446142 8.014727 34 H 2.480548 4.225115 3.214556 7.094110 3.811795 35 H 2.117327 4.258734 4.326279 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824645 2.720406 2.721641 4.571084 2.155369 38 H 6.851590 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875085 4.619354 2.667641 3.397032 40 H 3.755260 4.030527 2.676093 4.581443 2.143879 41 H 4.850329 7.106887 6.274643 9.812468 6.928055 42 H 7.579574 9.970451 9.581588 13.930229 10.590081 43 H 6.472315 8.680227 8.600139 13.560185 9.809271 44 H 3.046100 4.663365 4.600720 9.539928 5.745618 45 H 2.628581 3.926660 3.452490 7.857408 4.313114 46 H 2.745295 4.784961 4.142603 8.473590 5.016051 47 H 2.699471 4.527520 4.395829 9.379248 5.559914 48 H 3.427649 5.714220 5.375813 10.151180 6.475850 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015833 9.055598 9.005371 7.893687 6.682492 27 C 8.709646 9.623443 9.377887 8.150413 7.057275 28 C 10.086566 11.005063 10.741863 9.496086 8.423458 29 C 10.820813 11.836202 11.701160 10.515104 9.365093 30 C 10.277853 11.387052 11.412435 10.324430 9.092504 31 C 8.921399 10.049844 10.130361 9.091863 7.832086 32 H 8.938110 9.501666 9.225494 8.337920 7.698449 33 H 8.978841 10.029895 10.219496 9.387433 8.259634 34 H 5.154793 6.032434 5.850375 4.711604 3.528598 35 H 6.801296 8.063396 8.378332 7.512412 6.140478 36 H 2.911341 4.235941 5.266799 5.286878 4.292109 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291208 9.093173 8.715189 7.431275 6.435701 42 H 11.895525 12.902297 12.741571 11.536103 10.405665 43 H 10.987078 12.146548 12.256955 11.219064 9.957266 44 H 6.704991 7.876259 8.210050 7.452333 6.204452 45 H 5.303683 6.351527 6.569728 5.802717 4.636764 46 H 6.366117 7.340964 7.213173 6.059881 4.840198 47 H 6.751260 7.895275 8.042115 7.079214 5.778771 48 H 7.782363 8.869585 8.853205 7.735902 6.466311 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153505 5.153251 5.736254 6.288615 6.283289 33 H 3.376237 4.281198 4.708286 4.423124 3.540918 34 H 3.182158 3.591080 4.972837 5.854703 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235177 8.258836 9.530388 9.937289 9.110482 37 H 8.322775 9.153673 10.512758 11.131993 10.466614 38 H 10.034781 10.649475 12.031936 12.830868 12.333502 39 H 8.112804 8.187434 9.485100 10.598486 10.547781 40 H 5.856725 6.111268 7.459370 8.456311 8.280001 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193143 5.171527 5.232060 4.259337 45 H 3.444131 4.433401 5.669316 6.125041 5.452246 46 H 3.359963 3.613395 4.718593 5.486202 5.324565 47 H 3.996694 4.612986 5.524560 5.913842 5.448510 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739172 0.000000 33 H 2.919819 4.151888 0.000000 34 H 4.416840 5.368465 5.232424 0.000000 35 H 2.801574 7.009692 4.402313 3.495440 0.000000 36 H 7.760878 9.333938 8.027179 5.261098 5.198824 37 H 9.092236 9.379529 9.047707 5.700492 6.826215 38 H 10.981853 10.316940 10.832708 7.061367 8.935766 39 H 9.387657 8.350499 9.762140 4.972640 8.039953 40 H 7.076328 7.173782 7.733707 2.705599 5.586093 41 H 3.358089 5.071131 4.978627 3.152771 4.414233 42 H 3.376667 6.974625 5.196629 6.903841 5.945103 43 H 2.129151 6.963894 3.774049 6.532880 4.527394 44 H 2.968443 5.152021 2.547916 3.531932 2.452933 45 H 4.131426 4.675695 3.710342 2.390064 3.254260 46 H 4.352828 7.437199 6.381845 2.560854 3.053911 47 H 4.501098 8.582597 6.690338 3.847683 2.510264 48 H 3.199827 7.603748 5.766100 3.659103 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267789 0.000000 38 H 4.688525 2.450507 0.000000 39 H 6.301471 4.942899 4.290058 0.000000 40 H 4.765335 4.284916 4.942020 2.467085 0.000000 41 H 8.180137 8.846346 10.142964 7.364175 5.437885 42 H 10.992450 12.210114 13.901708 11.580872 9.477866 43 H 9.605450 11.090990 13.059179 11.496330 9.191057 44 H 5.524095 6.711357 8.681661 7.993068 5.787292 45 H 4.824066 5.490454 7.199777 6.328458 4.282845 46 H 5.802478 6.807020 8.362273 6.283869 3.965574 47 H 5.430532 6.941642 8.820985 7.491695 5.123303 48 H 6.718704 8.074663 9.859147 7.989131 5.622517 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652458 6.241534 4.711630 0.000000 45 H 4.477020 7.181936 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650569 4.327995 47 H 4.723718 6.817598 6.074914 4.769186 4.904309 48 H 3.318258 5.105217 4.706135 4.427608 4.774975 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190776623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792349556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000016 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2730 373. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 -0.000000042 0.000003841 0.000001208 2 9 0.000002223 0.000003253 0.000001489 3 9 -0.000001416 -0.000001100 -0.000000636 4 8 -0.000000667 -0.000000850 -0.000000394 5 7 0.000003269 -0.000000850 0.000000405 6 7 0.000003228 -0.000002579 -0.000000128 7 7 0.000005271 -0.000002042 0.000000404 8 7 -0.000001119 0.000000745 0.000000044 9 7 -0.000003095 -0.000005896 -0.000002495 10 6 0.000004419 -0.000003181 -0.000000145 11 6 0.000004580 -0.000000551 0.000000766 12 6 0.000002192 0.000000423 0.000000586 13 6 0.000000289 0.000000726 0.000000290 14 6 -0.000000691 0.000002315 0.000000580 15 6 -0.000002649 0.000002548 0.000000267 16 6 -0.000000671 0.000002183 0.000000549 17 6 -0.000000354 0.000002534 0.000000724 18 6 -0.000000982 0.000000941 0.000000126 19 6 -0.000002745 -0.000004715 -0.000002062 20 6 -0.000001420 -0.000000499 -0.000000486 21 6 -0.000000970 -0.000000515 -0.000000358 22 6 -0.000001432 -0.000001878 -0.000000881 23 6 -0.000002318 -0.000003291 -0.000001494 24 6 -0.000002733 -0.000003308 -0.000001644 25 6 -0.000002295 -0.000001929 -0.000001076 26 6 0.000000292 0.000000898 0.000000363 27 6 -0.000000584 -0.000000227 -0.000000177 28 6 -0.000000539 0.000000025 -0.000000161 29 6 0.000000413 0.000001277 0.000000511 30 6 0.000001353 0.000002376 0.000001055 31 6 0.000001324 0.000002152 0.000000925 32 1 0.000004644 -0.000004626 -0.000000522 33 1 0.000004903 0.000000760 0.000001238 34 1 -0.000000894 -0.000000822 -0.000000457 35 1 0.000000023 0.000003455 0.000001110 36 1 -0.000000221 0.000003013 0.000000913 37 1 -0.000000296 0.000000563 0.000000117 38 1 -0.000001083 -0.000001877 -0.000000833 39 1 -0.000003392 -0.000004411 -0.000002093 40 1 -0.000002623 -0.000001936 -0.000001139 41 1 -0.000001307 -0.000001267 -0.000000661 42 1 0.000000425 0.000001406 0.000000548 43 1 0.000002103 0.000003425 0.000001516 44 1 0.000002892 0.000001654 0.000001117 45 1 0.000002112 -0.000000017 0.000000402 46 1 -0.000003380 0.000001409 -0.000000241 47 1 -0.000003340 0.000003696 0.000000499 48 1 -0.000002699 0.000002751 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005896 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 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= -2.23D-11 DEPred=-3.84D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-8.44660468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75447 0.24553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 0.00000 2.56329 R4 2.53822 0.00000 -0.00000 0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 -0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 0.00000 -0.00000 2.56260 R12 2.49029 0.00000 -0.00000 0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 0.00000 2.45888 R14 2.60080 -0.00000 -0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 -0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 -0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 0.00000 2.05653 R27 2.05686 0.00000 -0.00000 0.00000 -0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 -0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 -0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 0.00000 0.00000 -0.00000 0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 -0.00000 0.00000 0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 0.00000 2.61252 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 -0.00000 0.00000 -0.00000 2.60839 R51 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 -0.00000 0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 -0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 0.00000 0.00000 -0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 -0.00000 -0.00000 1.78504 A8 1.95856 0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 -0.00000 0.00000 -0.00000 2.01225 A10 2.12096 0.00000 -0.00000 0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 -0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13854 -0.00000 0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 -0.00000 -0.00000 0.00000 -0.00000 2.21705 A15 1.97214 0.00000 -0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 0.00000 -0.00000 0.00000 1.87934 A17 1.88438 -0.00000 -0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 -0.00000 0.00000 1.93138 A19 1.89590 0.00000 -0.00000 0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 -0.00000 0.00000 1.89903 A21 1.91485 0.00000 -0.00000 0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86651 -0.00000 -0.00000 0.00000 -0.00000 1.86651 A24 1.90107 -0.00000 -0.00000 -0.00000 -0.00000 1.90107 A25 1.93935 0.00000 0.00000 -0.00000 0.00000 1.93935 A26 1.91424 0.00000 -0.00000 0.00000 -0.00000 1.91424 A27 1.94128 0.00000 -0.00000 0.00000 0.00000 1.94128 A28 1.91704 -0.00000 -0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 -0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 -0.00000 0.00000 1.89689 A33 1.91765 -0.00000 -0.00000 0.00000 -0.00000 1.91765 A34 1.92710 0.00000 -0.00000 0.00000 -0.00000 1.92710 A35 1.92843 -0.00000 0.00000 -0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A37 1.89657 -0.00000 -0.00000 0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 -0.00000 0.00000 1.89449 A39 1.98559 -0.00000 0.00000 -0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 -0.00000 0.00000 2.14949 A41 2.14807 -0.00000 -0.00000 0.00000 -0.00000 2.14807 A42 1.92935 0.00000 -0.00000 0.00000 -0.00000 1.92935 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24755 -0.00000 -0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 -0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A47 2.20835 0.00000 0.00000 -0.00000 0.00000 2.20835 A48 2.11586 0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 -0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 -0.00000 -0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.313093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901561 8.100696 6.703117 2 9 0 -1.707142 11.025977 3.033194 3 9 0 2.316911 9.183279 -0.078964 4 8 0 1.179269 8.317542 4.484319 5 7 0 1.080569 11.284222 4.983510 6 7 0 2.361960 11.070303 5.345131 7 7 0 2.167752 13.017916 4.215784 8 7 0 -0.478476 7.325597 6.511440 9 7 0 3.572284 4.011919 12.032583 10 6 0 2.969805 12.137015 4.863591 11 6 0 0.986143 12.441976 4.309052 12 6 0 0.046438 10.312770 5.238648 13 6 0 0.063907 9.133634 4.236210 14 6 0 -1.255963 8.316074 4.393502 15 6 0 -1.256760 7.085934 3.485359 16 6 0 -1.425137 7.892693 5.822011 17 6 0 -2.169909 7.374465 8.070359 18 6 0 -0.876119 7.028288 7.795048 19 6 0 2.818155 4.523529 11.316127 20 6 0 0.069867 6.386679 8.713198 21 6 0 -0.204448 6.282058 10.080701 22 6 0 0.690303 5.670417 10.936741 23 6 0 1.888760 5.153186 10.434662 24 6 0 2.176261 5.255907 9.071128 25 6 0 1.271761 5.867262 8.223113 26 6 0 0.189271 9.631603 2.808900 27 6 0 1.219471 9.178809 1.991253 28 6 0 1.313094 9.636222 0.689993 29 6 0 0.414741 10.538065 0.151302 30 6 0 -0.614916 11.000264 0.959063 31 6 0 -0.705587 10.541006 2.257559 32 1 0 4.028920 12.287449 4.991154 33 1 0 0.050758 12.814642 3.926043 34 1 0 1.005183 7.864194 5.326178 35 1 0 -2.084650 8.969942 4.122702 36 1 0 -2.727079 7.230741 8.979681 37 1 0 -1.118467 6.693134 10.485079 38 1 0 0.472199 5.595951 11.992049 39 1 0 3.102195 4.855668 8.684528 40 1 0 1.487694 5.941779 7.167867 41 1 0 1.940030 8.476315 2.378071 42 1 0 0.523895 10.870663 -0.869993 43 1 0 -1.342563 11.711130 0.596728 44 1 0 -0.908174 10.830490 5.204898 45 1 0 0.196285 9.918734 6.241035 46 1 0 -0.403628 6.452333 3.719982 47 1 0 -2.170079 6.510799 3.625975 48 1 0 -1.192580 7.383742 2.440345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842752 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650082 4.215774 4.781975 0.000000 5 N 5.380451 3.412002 5.618821 3.010003 0.000000 6 N 6.194139 4.680236 5.743144 3.117282 1.348515 7 N 7.487578 4.514548 5.759475 4.810688 2.185650 8 N 2.551247 5.225001 7.395850 2.800231 4.520609 9 N 9.329093 12.572127 13.229078 9.013391 10.429979 10 C 7.358578 5.143792 5.794798 4.235356 2.076258 11 C 6.300200 3.299493 5.625366 4.132671 1.343207 12 C 3.965936 2.906499 5.891333 2.415213 1.441611 13 C 3.993319 2.857417 4.868185 1.404135 2.493409 14 C 2.844065 3.065547 5.789683 2.436925 3.823270 15 C 3.753543 3.991395 5.465746 2.906719 5.033208 16 C 1.731890 4.204105 7.105634 2.958521 4.299316 17 C 1.712331 6.238649 9.477069 4.996606 5.948147 18 C 2.538659 6.272749 8.765814 4.104598 5.463182 19 C 8.172584 11.461550 12.321226 7.984616 9.424872 20 C 3.975885 7.546078 9.495909 4.779375 6.238431 21 C 4.689342 8.627295 10.862464 6.113702 7.256326 22 C 6.060637 9.843568 11.676122 6.991431 8.191952 23 C 6.749771 10.109496 11.267710 6.776659 8.243654 24 C 6.283675 9.210384 9.958324 5.604144 7.365443 25 C 4.971441 7.900725 9.000710 4.471130 6.314668 26 C 5.202100 2.364524 3.614915 2.348165 2.873063 27 C 6.351921 3.614241 2.343116 2.637949 3.661374 28 C 7.501922 4.067412 1.343168 4.019171 4.604808 29 C 7.737242 3.611890 2.346640 4.928514 4.934603 30 C 6.828647 2.344278 3.602020 4.779490 4.376240 31 C 5.526338 1.356436 4.054412 3.668097 3.342683 32 H 8.275947 6.190907 6.186514 4.912999 3.114369 33 H 6.216882 2.662088 5.861939 4.670023 2.126249 34 H 4.149042 4.755140 5.716308 0.971883 3.437979 35 H 2.842794 2.357291 6.088781 3.348067 4.014411 36 H 2.443359 7.127749 10.550511 6.053839 6.848232 37 H 4.411790 8.640062 11.384273 6.627776 7.495407 38 H 6.754910 10.700271 12.727186 8.017046 9.046887 39 H 7.106425 9.650908 9.805288 5.772692 7.688356 40 H 4.913499 7.290513 7.981948 3.597334 5.786093 41 H 6.502932 4.497981 2.584349 2.245049 3.925726 42 H 8.761191 4.498501 2.586097 5.967964 5.894439 43 H 7.263174 2.557091 4.498704 5.743642 5.029679 44 H 3.697300 2.322254 6.405754 3.345379 2.051825 45 H 3.621524 3.890921 6.706739 2.572183 2.056183 46 H 4.225620 4.805107 5.412152 2.562963 5.210229 47 H 3.540006 4.577394 6.403265 3.901180 5.932553 48 H 4.648212 3.725872 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842641 6.683940 0.000000 9 N 9.798351 12.007625 7.607374 0.000000 10 C 1.318799 1.356072 6.144574 10.852401 0.000000 11 C 2.201777 1.317803 5.759597 11.722070 2.082169 12 C 2.438614 3.586647 3.289185 9.914125 3.466210 13 C 3.203349 4.417492 2.956323 9.966148 4.225891 14 C 4.645508 5.818997 2.463979 10.009659 5.716440 15 C 5.694654 6.888339 3.133741 10.287093 6.728803 16 C 4.966560 6.461944 1.301183 8.865993 6.184525 17 C 6.451661 8.094541 2.300774 7.744592 7.705966 18 C 5.729323 7.612617 1.376286 6.844229 7.034463 19 C 8.872494 11.090199 6.465630 1.159209 9.981152 20 C 6.207568 8.282582 2.455603 5.378171 7.503031 21 C 7.206896 9.241015 3.728764 4.819448 8.460179 22 C 7.951057 10.066770 4.867130 3.501042 9.159485 23 C 7.819176 10.030267 5.070980 2.586522 8.998853 24 C 6.908309 9.155503 4.228859 3.502371 8.104488 25 C 6.045076 8.245807 2.849542 4.821491 7.312971 26 C 3.636331 4.166633 4.412749 11.318213 4.269686 27 C 4.016408 4.537237 5.171993 11.535198 4.479396 28 C 4.982672 4.959587 6.514443 12.860446 5.139804 29 C 5.572324 5.073728 7.181166 13.918530 5.593805 30 C 5.301348 4.735018 6.659632 13.747453 5.421049 31 C 4.384416 4.269169 5.337223 12.509207 4.779870 32 H 2.094159 2.144465 6.873709 10.875414 1.077325 33 H 3.224622 2.146377 6.090483 12.474177 3.139906 34 H 3.481428 5.398648 1.973874 8.148982 4.725540 35 H 5.067365 5.871770 3.315077 10.915544 6.010556 36 H 7.338291 8.952401 3.340273 7.704739 8.571360 37 H 7.595528 9.492427 4.074237 5.620215 8.828983 38 H 8.815966 10.882590 5.825164 3.481569 9.991920 39 H 7.093744 9.352281 4.862516 3.484591 8.224056 40 H 5.512574 7.697337 2.492323 5.633413 6.774016 41 H 3.963615 4.904609 4.925248 10.761259 4.543014 42 H 6.484297 5.760043 8.249715 14.926872 6.360827 43 H 6.056523 5.208412 7.413728 14.635995 6.081448 44 H 3.281913 3.901859 3.765098 10.638830 4.106363 45 H 2.611303 4.194431 2.693099 8.934756 3.809270 46 H 5.622742 7.068571 2.925821 9.532200 6.708465 47 H 6.654619 7.842655 3.442576 10.482852 7.720389 48 H 5.887552 6.796170 4.133660 11.228720 6.766918 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435252 1.547756 0.000000 14 C 4.696514 2.529291 1.560513 0.000000 15 C 5.864833 3.896770 2.549708 1.529042 0.000000 16 C 5.366497 2.891819 2.504386 1.499503 2.477732 17 C 7.056045 4.643751 4.773396 3.903998 4.683943 18 C 6.702851 4.263111 4.240455 3.656937 4.326851 19 C 10.731131 8.839314 8.886178 8.882824 9.191941 20 C 7.543387 5.242827 5.252543 4.913264 5.438677 21 C 8.524906 6.305161 6.508576 6.130834 6.726969 22 C 9.479863 7.377958 7.568577 7.321300 7.830571 23 C 9.563696 7.550762 7.589127 7.509244 7.869093 24 C 8.702491 6.692975 6.547918 6.559342 6.807015 25 C 7.656913 5.492812 5.293721 5.201152 5.506804 26 C 3.283848 2.527462 1.516873 2.516005 3.004834 27 C 4.009351 3.634206 2.525313 3.555684 3.569901 28 C 4.590942 4.769948 3.793247 4.696683 4.574078 29 C 4.608499 5.105633 4.333819 5.071958 5.082033 30 C 3.983008 4.384620 3.832076 4.405814 4.702777 31 C 3.268679 3.082941 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122287 6.637695 7.567139 33 H 1.077275 2.825299 3.694077 4.707776 5.892529 34 H 4.689456 2.631042 1.919767 2.487340 3.018392 35 H 4.638913 2.755006 2.157771 1.089769 2.154320 36 H 7.922106 5.584499 5.823325 4.937121 5.689497 37 H 8.696084 6.479491 6.811931 6.305565 7.012097 38 H 10.303429 8.248520 8.534339 8.253698 8.807561 39 H 9.009691 7.140847 6.878932 7.027151 7.141844 40 H 7.118774 4.990458 4.561767 4.567497 4.733073 41 H 4.512766 3.891164 2.721137 3.781800 3.657692 42 H 5.431870 6.152618 5.413148 6.115407 6.038542 43 H 4.442787 5.043030 4.676267 5.094055 5.453804 44 H 2.643457 1.086488 2.182343 2.664884 4.135218 45 H 3.274628 1.087427 2.157134 2.844454 4.210682 46 H 6.176916 4.172754 2.770280 2.157229 1.088271 47 H 6.753310 4.687073 3.498906 2.164192 1.088442 48 H 5.815895 4.236139 2.804641 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218963 0.000000 21 C 4.713880 3.016266 2.496439 3.708750 1.398663 22 C 5.964399 4.393260 3.764004 2.446842 2.417047 23 C 6.305819 5.195844 4.257713 1.427314 2.791650 24 C 5.520821 4.937511 3.753230 2.447126 2.417365 25 C 4.140159 3.760330 2.478832 3.709945 1.398044 26 C 3.835226 6.192201 5.724856 10.265298 6.738287 27 C 4.829363 7.190208 6.534545 10.544226 7.368998 28 C 6.072513 8.468570 7.878819 11.887791 8.745111 29 C 6.522276 8.910682 8.509507 12.907531 9.521502 30 C 5.827669 8.132341 7.910469 12.688690 9.048796 31 C 4.498515 6.779372 6.559883 11.431730 7.715896 32 H 7.053435 8.487898 7.718809 10.087105 8.021646 33 H 5.477093 7.190428 7.022122 11.446152 8.014732 34 H 2.480548 4.225113 3.214554 7.094110 3.811794 35 H 2.117327 4.258734 4.326280 9.775144 5.691032 36 H 3.479097 1.076086 2.206897 6.598302 2.933660 37 H 4.824645 2.720407 2.721641 4.571085 2.155369 38 H 6.851589 5.052078 4.635123 2.666546 3.396761 39 H 6.157455 5.875084 4.619354 2.667641 3.397032 40 H 3.755260 4.030526 2.676092 4.581443 2.143879 41 H 4.850328 7.106885 6.274641 9.812465 6.928053 42 H 7.579574 9.970450 9.581588 13.930228 10.590080 43 H 6.472315 8.680226 8.600139 13.560187 9.809272 44 H 3.046101 4.663363 4.600722 9.539937 5.745623 45 H 2.628580 3.926653 3.452490 7.857417 4.313117 46 H 2.745294 4.784962 4.142600 8.473582 5.016046 47 H 2.699471 4.527524 4.395828 9.379241 5.559910 48 H 3.427649 5.714221 5.375811 10.151173 6.475847 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015831 9.055596 9.005371 7.893690 6.682495 27 C 8.709643 9.623440 9.377886 8.150414 7.057277 28 C 10.086562 11.005059 10.741861 9.496086 8.423459 29 C 10.820810 11.836199 11.701159 10.515105 9.365095 30 C 10.277851 11.387051 11.412436 10.324433 9.092507 31 C 8.921397 10.049844 10.130363 9.091867 7.832089 32 H 8.938099 9.501657 9.225496 8.337933 7.698460 33 H 8.978842 10.029899 10.219505 9.387446 8.259646 34 H 5.154789 6.032431 5.850374 4.711607 3.528602 35 H 6.801296 8.063396 8.378332 7.512412 6.140479 36 H 2.911342 4.235941 5.266799 5.286877 4.292108 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291203 9.093168 8.715186 7.431275 6.435701 42 H 11.895523 12.902295 12.741570 11.536103 10.405666 43 H 10.987077 12.146548 12.256957 11.219067 9.957269 44 H 6.704991 7.876262 8.210057 7.452345 6.204463 45 H 5.303681 6.351528 6.569735 5.802731 4.636777 46 H 6.366114 7.340960 7.213165 6.059870 4.840188 47 H 6.751260 7.895272 8.042108 7.079203 5.778761 48 H 7.782361 8.869582 8.853199 7.735894 6.466304 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153509 5.153257 5.736263 6.288625 6.283297 33 H 3.376231 4.281190 4.708277 4.423116 3.540912 34 H 3.182158 3.591080 4.972837 5.854702 5.615278 35 H 2.708244 3.937501 4.875663 4.947523 4.036204 36 H 7.235176 8.258835 9.530387 9.937288 9.110481 37 H 8.322770 9.153667 10.512753 11.131989 10.466610 38 H 10.034777 10.649470 12.031932 12.830864 12.333500 39 H 8.112809 8.187437 9.485102 10.598489 10.547786 40 H 5.856731 6.111272 7.459373 8.456314 8.280006 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895259 4.193142 5.171526 5.232060 4.259336 45 H 3.444132 4.433402 5.669316 6.125042 5.452246 46 H 3.359963 3.613395 4.718593 5.486201 5.324565 47 H 3.996694 4.612986 5.524560 5.913841 5.448510 48 H 2.664249 3.040055 3.796814 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739178 0.000000 33 H 2.919814 4.151888 0.000000 34 H 4.416841 5.368465 5.232422 0.000000 35 H 2.801574 7.009693 4.402313 3.495440 0.000000 36 H 7.760877 9.333926 8.027178 5.261096 5.198825 37 H 9.092232 9.379508 9.047702 5.700486 6.826215 38 H 10.981851 10.316925 10.832709 7.061363 8.935766 39 H 9.387662 8.350521 9.762158 4.972645 8.039954 40 H 7.076334 7.173803 7.733723 2.705608 5.586093 41 H 3.358089 5.071135 4.978619 3.152771 4.414233 42 H 3.376666 6.974635 5.196621 6.903841 5.945103 43 H 2.129151 6.963903 3.774045 6.532880 4.527394 44 H 2.968443 5.152021 2.547917 3.531934 2.452933 45 H 4.131426 4.675693 3.710344 2.390066 3.254259 46 H 4.352828 7.437200 6.381842 2.560852 3.053911 47 H 4.501097 8.582599 6.690336 3.847682 2.510263 48 H 3.199827 7.603751 5.766096 3.659102 2.478336 36 37 38 39 40 36 H 0.000000 37 H 2.267792 0.000000 38 H 4.688527 2.450507 0.000000 39 H 6.301470 4.942899 4.290058 0.000000 40 H 4.765333 4.284916 4.942020 2.467085 0.000000 41 H 8.180135 8.846339 10.142958 7.364177 5.437888 42 H 10.992449 12.210109 13.901704 11.580875 9.477869 43 H 9.605450 11.090987 13.059177 11.496335 9.191062 44 H 5.524092 6.711352 8.681662 7.993083 5.787307 45 H 4.824059 5.490444 7.199774 6.328476 4.282865 46 H 5.802480 6.807020 8.362270 6.283856 3.965561 47 H 5.430537 6.941646 8.820985 7.491681 5.123288 48 H 6.718706 8.074663 9.859145 7.989122 5.622507 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652457 6.241533 4.711629 0.000000 45 H 4.477020 7.181937 6.118736 1.767684 0.000000 46 H 3.374901 6.438152 6.187993 4.650570 4.327995 47 H 4.723718 6.817597 6.074913 4.769186 4.904308 48 H 3.318258 5.105216 4.706135 4.427608 4.774974 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703857 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190462718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792035651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3466 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3363 2989. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000007 0.000003795 0.000001179 2 9 0.000002259 0.000003249 0.000001473 3 9 -0.000001352 -0.000001134 -0.000000689 4 8 -0.000000697 -0.000000851 -0.000000401 5 7 0.000003202 -0.000000750 0.000000313 6 7 0.000003196 -0.000002667 -0.000000142 7 7 0.000005245 -0.000002050 0.000000437 8 7 -0.000001108 0.000000802 -0.000000008 9 7 -0.000003038 -0.000005915 -0.000002427 10 6 0.000004492 -0.000003104 -0.000000207 11 6 0.000004579 -0.000000595 0.000000884 12 6 0.000002181 0.000000390 0.000000571 13 6 0.000000307 0.000000800 0.000000224 14 6 -0.000000694 0.000002323 0.000000615 15 6 -0.000002646 0.000002555 0.000000271 16 6 -0.000000713 0.000002208 0.000000475 17 6 -0.000000367 0.000002516 0.000000712 18 6 -0.000001026 0.000000913 0.000000241 19 6 -0.000002981 -0.000004565 -0.000002314 20 6 -0.000001415 -0.000000494 -0.000000513 21 6 -0.000000942 -0.000000577 -0.000000296 22 6 -0.000001281 -0.000001969 -0.000000938 23 6 -0.000002282 -0.000003318 -0.000001410 24 6 -0.000002727 -0.000003312 -0.000001463 25 6 -0.000002250 -0.000001930 -0.000001051 26 6 0.000000198 0.000000972 0.000000347 27 6 -0.000000650 -0.000000219 -0.000000101 28 6 -0.000000576 0.000000041 -0.000000140 29 6 0.000000380 0.000001315 0.000000491 30 6 0.000001342 0.000002359 0.000001142 31 6 0.000001434 0.000002065 0.000000928 32 1 0.000004648 -0.000004636 -0.000000533 33 1 0.000004932 0.000000744 0.000001270 34 1 -0.000000877 -0.000000829 -0.000000447 35 1 0.000000038 0.000003438 0.000001122 36 1 -0.000000224 0.000003017 0.000000915 37 1 -0.000000330 0.000000548 0.000000111 38 1 -0.000001103 -0.000001885 -0.000000887 39 1 -0.000003408 -0.000004366 -0.000002097 40 1 -0.000002610 -0.000001911 -0.000001161 41 1 -0.000001292 -0.000001287 -0.000000676 42 1 0.000000430 0.000001408 0.000000542 43 1 0.000002115 0.000003431 0.000001511 44 1 0.000002928 0.000001640 0.000001120 45 1 0.000002114 -0.000000006 0.000000404 46 1 -0.000003388 0.000001406 -0.000000245 47 1 -0.000003342 0.000003687 0.000000495 48 1 -0.000002707 0.000002748 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005915 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000050 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= 2.64D-11 DEPred=-3.31D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.39257565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 -0.00000 -0.00000 2.62649 R45 2.61252 0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 -0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 -0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.944515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901585 8.100635 6.703092 2 9 0 -1.707119 11.026003 3.033227 3 9 0 2.316875 9.183276 -0.078991 4 8 0 1.179260 8.317504 4.484292 5 7 0 1.080604 11.284191 4.983505 6 7 0 2.362005 11.070244 5.345073 7 7 0 2.167780 13.017894 4.215792 8 7 0 -0.478477 7.325603 6.511441 9 7 0 3.572297 4.012006 12.032628 10 6 0 2.969846 12.136962 4.863541 11 6 0 0.986167 12.441968 4.309090 12 6 0 0.046469 10.312744 5.238653 13 6 0 0.063910 9.133617 4.236204 14 6 0 -1.255971 8.316076 4.393500 15 6 0 -1.256796 7.085946 3.485343 16 6 0 -1.425142 7.892682 5.822005 17 6 0 -2.169932 7.374411 8.070337 18 6 0 -0.876129 7.028270 7.795041 19 6 0 2.818164 4.523597 11.316161 20 6 0 0.069861 6.386681 8.713200 21 6 0 -0.204492 6.282002 10.080690 22 6 0 0.690264 5.670382 10.936741 23 6 0 1.888765 5.153231 10.434685 24 6 0 2.176303 5.256009 9.071164 25 6 0 1.271798 5.867342 8.223138 26 6 0 0.189269 9.631600 2.808899 27 6 0 1.219453 9.178799 1.991236 28 6 0 1.313072 9.636226 0.689981 29 6 0 0.414729 10.538090 0.151309 30 6 0 -0.614913 11.000296 0.959085 31 6 0 -0.705579 10.541025 2.257577 32 1 0 4.028969 12.287378 4.991067 33 1 0 0.050772 12.814657 3.926126 34 1 0 1.005182 7.864165 5.326158 35 1 0 -2.084650 8.969959 4.122714 36 1 0 -2.727110 7.230670 8.979651 37 1 0 -1.118547 6.693013 10.485053 38 1 0 0.472129 5.595871 11.992039 39 1 0 3.102271 4.855831 8.684580 40 1 0 1.487762 5.941902 7.167902 41 1 0 1.940006 8.476289 2.378038 42 1 0 0.523877 10.870698 -0.869983 43 1 0 -1.342552 11.711178 0.596766 44 1 0 -0.908139 10.830473 5.204924 45 1 0 0.196328 9.918698 6.241034 46 1 0 -0.403671 6.452329 3.719950 47 1 0 -2.170122 6.510822 3.625962 48 1 0 -1.192623 7.383764 2.440332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842772 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650097 4.215773 4.781975 0.000000 5 N 5.380505 3.411986 5.618815 3.010013 0.000000 6 N 6.194205 4.680210 5.743097 3.117276 1.348515 7 N 7.487628 4.514525 5.759486 4.810710 2.185649 8 N 2.551246 5.224988 7.395860 2.800231 4.520591 9 N 9.329093 12.572096 13.229113 9.013396 10.429925 10 C 7.358640 5.143762 5.794761 4.235362 2.076258 11 C 6.300241 3.299481 5.625399 4.132697 1.343206 12 C 3.965984 2.906496 5.891331 2.415214 1.441612 13 C 3.993338 2.857415 4.868185 1.404135 2.493410 14 C 2.844061 3.065547 5.789684 2.436923 3.823270 15 C 3.753510 3.991397 5.465748 2.906717 5.033209 16 C 1.731891 4.204104 7.105637 2.958523 4.299322 17 C 1.712331 6.238654 9.477077 4.996622 5.948184 18 C 2.538659 6.272742 8.765827 4.104608 5.463186 19 C 8.172585 11.461521 12.321258 7.984621 9.424822 20 C 3.975885 7.546063 9.495928 4.779383 6.238415 21 C 4.689340 8.627293 10.862496 6.113732 7.256353 22 C 6.060635 9.843559 11.676157 6.991457 8.191961 23 C 6.749772 10.109471 11.267738 6.776665 8.243613 24 C 6.283678 9.210346 9.958340 5.604127 7.365357 25 C 4.971445 7.900690 9.000719 4.471110 6.314588 26 C 5.202113 2.364523 3.614915 2.348164 2.873056 27 C 6.351928 3.614240 2.343116 2.637949 3.661370 28 C 7.501926 4.067412 1.343168 4.019171 4.604800 29 C 7.737247 3.611890 2.346640 4.928514 4.934590 30 C 6.828655 2.344278 3.602020 4.779490 4.376224 31 C 5.526351 1.356436 4.054412 3.668096 3.342669 32 H 8.276015 6.190873 6.186453 4.912999 3.114369 33 H 6.216909 2.662092 5.862006 4.670056 2.126248 34 H 4.149060 4.755137 5.716312 0.971883 3.437975 35 H 2.842791 2.357292 6.088781 3.348066 4.014407 36 H 2.443358 7.127755 10.550519 6.053857 6.848277 37 H 4.411786 8.640077 11.384312 6.627822 7.495479 38 H 6.754906 10.700270 12.727228 8.017081 9.046921 39 H 7.106429 9.650857 9.805295 5.772657 7.688231 40 H 4.913507 7.290465 7.981942 3.597279 5.785967 41 H 6.502939 4.497981 2.584348 2.245050 3.925729 42 H 8.761194 4.498501 2.586098 5.967964 5.894425 43 H 7.263183 2.557091 4.498704 5.743642 5.029660 44 H 3.697344 2.322255 6.405757 3.345379 2.051824 45 H 3.621591 3.890921 6.706734 2.572182 2.056184 46 H 4.225592 4.805107 5.412153 2.562961 5.210233 47 H 3.539954 4.577397 6.403268 3.901179 5.932554 48 H 4.648181 3.725873 4.679937 3.267334 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842633 6.683926 0.000000 9 N 9.798312 12.007565 7.607377 0.000000 10 C 1.318799 1.356072 6.144565 10.852357 0.000000 11 C 2.201777 1.317803 5.759577 11.722004 2.082169 12 C 2.438614 3.586648 3.289160 9.914073 3.466210 13 C 3.203335 4.417499 2.956316 9.966138 4.225884 14 C 4.645501 5.818998 2.463983 10.009668 5.716436 15 C 5.694642 6.888345 3.133765 10.287143 6.728796 16 C 4.966573 6.461951 1.301182 8.865995 6.184536 17 C 6.451720 8.094576 2.300774 7.744592 7.706020 18 C 5.729347 7.612622 1.376286 6.844230 7.034483 19 C 8.872461 11.090146 6.465633 1.159209 9.981114 20 C 6.207573 8.282568 2.455604 5.378172 7.503034 21 C 7.206958 9.241047 3.728768 4.819447 8.460238 22 C 7.951099 10.066784 4.867134 3.501041 9.159525 23 C 7.819152 10.030225 5.070983 2.586522 8.998826 24 C 6.908224 9.155412 4.228860 3.502372 8.104401 25 C 6.044997 8.245726 2.849542 4.821491 7.312892 26 C 3.636298 4.166635 4.412746 11.318211 4.269661 27 C 4.016368 4.537249 5.171998 11.535214 4.479369 28 C 4.982625 4.959592 6.514448 12.860466 5.139765 29 C 5.572276 5.073720 7.181168 13.918539 5.593760 30 C 5.301305 4.735000 6.659628 13.747446 5.421004 31 C 4.384379 4.269155 5.337217 12.509194 4.779834 32 H 2.094159 2.144465 6.873705 10.875380 1.077325 33 H 3.224622 2.146377 6.090458 12.474100 3.139906 34 H 3.481418 5.398654 1.973877 8.148984 4.725538 35 H 5.067356 5.871763 3.315075 10.915543 6.010546 36 H 7.338363 8.952445 3.340273 7.704739 8.571427 37 H 7.595643 9.492508 4.074243 5.620213 8.829096 38 H 8.816040 10.882633 5.825168 3.481568 9.991994 39 H 7.093605 9.352145 4.862516 3.484593 8.223913 40 H 5.512431 7.697210 2.492321 5.633413 6.773878 41 H 3.963583 4.904631 4.925257 10.761287 4.542998 42 H 6.484247 5.760033 8.249718 14.926885 6.360778 43 H 6.056481 5.208386 7.413722 14.635980 6.081401 44 H 3.281916 3.901854 3.765065 10.638766 4.106363 45 H 2.611314 4.194430 2.693070 8.934692 3.809276 46 H 5.622733 7.068583 2.925855 9.532266 6.708463 47 H 6.654611 7.842658 3.442604 10.482914 7.720384 48 H 5.887532 6.796174 4.133681 11.228773 6.766903 11 12 13 14 15 11 C 0.000000 12 C 2.506136 0.000000 13 C 3.435267 1.547756 0.000000 14 C 4.696519 2.529292 1.560513 0.000000 15 C 5.864846 3.896771 2.549709 1.529042 0.000000 16 C 5.366500 2.891822 2.504388 1.499503 2.477731 17 C 7.056067 4.643777 4.773409 3.903997 4.683930 18 C 6.702845 4.263107 4.240458 3.656940 4.326861 19 C 10.731070 8.839266 8.886169 8.882833 9.191988 20 C 7.543362 5.242804 5.252541 4.913268 5.438702 21 C 8.524918 6.305172 6.508592 6.130840 6.726981 22 C 9.479858 7.377954 7.568587 7.321307 7.830593 23 C 9.563644 7.550720 7.589119 7.509252 7.869135 24 C 8.702401 6.692899 6.547892 6.559349 6.807072 25 C 7.656831 5.492738 5.293693 5.201158 5.506858 26 C 3.283868 2.527461 1.516873 2.516005 3.004835 27 C 4.009382 3.634205 2.525312 3.555684 3.569902 28 C 4.590970 4.769946 3.793247 4.696683 4.574080 29 C 4.608517 5.105631 4.333818 5.071959 5.082035 30 C 3.983015 4.384617 3.832075 4.405814 4.702780 31 C 3.268684 3.082938 2.547131 3.132969 3.707941 32 H 3.122121 4.452054 5.122277 6.637689 7.567127 33 H 1.077275 2.825299 3.694100 4.707786 5.892551 34 H 4.689464 2.631032 1.919766 2.487345 3.018405 35 H 4.638911 2.755006 2.157770 1.089770 2.154319 36 H 7.922133 5.584531 5.823340 4.937119 5.689480 37 H 8.696139 6.479539 6.811965 6.305573 7.012093 38 H 10.303446 8.248533 8.534359 8.253705 8.807575 39 H 9.009567 7.140745 6.878891 7.027157 7.141914 40 H 7.118656 4.990349 4.561716 4.567503 4.733147 41 H 4.512802 3.891165 2.721138 3.781801 3.657693 42 H 5.431887 6.152615 5.413148 6.115407 6.038544 43 H 4.442784 5.043026 4.676266 5.094056 5.453807 44 H 2.643450 1.086488 2.182342 2.664881 4.135215 45 H 3.274622 1.087427 2.157135 2.844460 4.210688 46 H 6.176934 4.172756 2.770281 2.157229 1.088271 47 H 6.753319 4.687074 3.498907 2.164192 1.088442 48 H 5.815910 4.236139 2.804642 2.165198 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598759 5.685022 0.000000 20 C 3.586375 2.530920 1.466135 4.218964 0.000000 21 C 4.713882 3.016261 2.496439 3.708750 1.398663 22 C 5.964402 4.393257 3.764004 2.446842 2.417047 23 C 6.305821 5.195844 4.257714 1.427313 2.791651 24 C 5.520823 4.937514 3.753231 2.447126 2.417365 25 C 4.140160 3.760334 2.478833 3.709945 1.398043 26 C 3.835227 6.192210 5.724860 10.265296 6.738289 27 C 4.829365 7.190217 6.534554 10.544241 7.369009 28 C 6.072515 8.468577 7.878828 11.887808 8.745122 29 C 6.522277 8.910687 8.509512 12.907538 9.521507 30 C 5.827669 8.132345 7.910470 12.688683 9.048794 31 C 4.498515 6.779378 6.559882 11.431717 7.715890 32 H 7.053448 8.487963 7.718839 10.087079 8.021660 33 H 5.477090 7.190430 7.022103 11.446080 8.014694 34 H 2.480555 4.225131 3.214567 7.094113 3.811803 35 H 2.117326 4.258730 4.326276 9.775142 5.691029 36 H 3.479096 1.076086 2.206897 6.598303 2.933661 37 H 4.824648 2.720398 2.721641 4.571083 2.155369 38 H 6.851591 5.052073 4.635123 2.666546 3.396761 39 H 6.157456 5.875088 4.619355 2.667642 3.397032 40 H 3.755262 4.030533 2.676095 4.581442 2.143879 41 H 4.850332 7.106897 6.274655 9.812491 6.928071 42 H 7.579575 9.970454 9.581593 13.930239 10.590087 43 H 6.472314 8.680229 8.600136 13.560174 9.809265 44 H 3.046096 4.663377 4.600705 9.539877 5.745588 45 H 2.628591 3.926695 3.452489 7.857357 4.313089 46 H 2.745297 4.784954 4.142619 8.473644 5.016083 47 H 2.699470 4.527500 4.395837 9.379298 5.559939 48 H 3.427649 5.714209 5.375821 10.151222 6.475872 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408708 2.782196 2.404484 1.382391 0.000000 26 C 8.015848 9.055610 9.005370 7.893673 6.682477 27 C 8.709669 9.623466 9.377900 8.150413 7.057272 28 C 10.086588 11.005085 10.741877 9.496089 8.423458 29 C 10.820829 11.836217 11.701167 10.515100 9.365088 30 C 10.277862 11.387058 11.412431 10.324416 9.092489 31 C 8.921406 10.049848 10.130352 9.091843 7.832066 32 H 8.938176 9.501717 9.225481 8.337848 7.698385 33 H 8.978831 10.029872 10.219442 9.387356 8.259564 34 H 5.154817 6.032454 5.850379 4.711589 3.528580 35 H 6.801294 8.063394 8.378330 7.512410 6.140477 36 H 2.911334 4.235936 5.266800 5.286883 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862355 39 H 3.862352 3.399043 2.150328 1.080280 2.141662 40 H 3.385813 3.861848 3.384475 2.137041 1.079686 41 H 8.291237 9.093204 8.715210 7.431283 6.435704 42 H 11.895542 12.902314 12.741580 11.536102 10.405662 43 H 10.987082 12.146549 12.256946 11.219045 9.957248 44 H 6.704984 7.876241 8.210003 7.452265 6.204386 45 H 5.303695 6.351521 6.569682 5.802637 4.636685 46 H 6.366137 7.340995 7.213222 6.059945 4.840259 47 H 6.751265 7.895292 8.042159 7.079279 5.778833 48 H 7.782375 8.869606 8.853243 7.735951 6.466355 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387911 0.000000 31 C 1.389878 2.373256 2.711267 2.385678 1.380301 32 H 5.153476 5.153215 5.736205 6.288561 6.283240 33 H 3.376275 4.281248 4.708340 4.423174 3.540957 34 H 3.182159 3.591083 4.972840 5.854705 5.615279 35 H 2.708244 3.937500 4.875662 4.947523 4.036204 36 H 7.235186 8.258845 9.530394 9.937293 9.110485 37 H 8.322802 9.153705 10.512789 11.132018 10.466633 38 H 10.034799 10.649504 12.031965 12.830889 12.333514 39 H 8.112779 8.187424 9.485095 10.598475 10.547758 40 H 5.856694 6.111249 7.459357 8.456295 8.279976 41 H 2.141370 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158501 43 H 3.400684 3.862818 3.371417 2.159306 1.079855 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444130 4.433399 5.669313 6.125039 5.452244 46 H 3.359964 3.613395 4.718593 5.486203 5.324566 47 H 3.996695 4.612988 5.524562 5.913845 5.448513 48 H 2.664250 3.040057 3.796817 4.215801 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739134 0.000000 33 H 2.919851 4.151888 0.000000 34 H 4.416840 5.368462 5.232433 0.000000 35 H 2.801575 7.009682 4.402315 3.495443 0.000000 36 H 7.760884 9.334007 8.027182 5.261115 5.198819 37 H 9.092256 9.379644 9.047727 5.700529 6.826215 38 H 10.981863 10.317024 10.832699 7.061394 8.935764 39 H 9.387626 8.350371 9.762041 4.972611 8.039952 40 H 7.076296 7.173660 7.733616 2.705550 5.586093 41 H 3.358089 5.071104 4.978677 3.152776 4.414233 42 H 3.376666 6.974565 5.196679 6.903844 5.945103 43 H 2.129151 6.963844 3.774077 6.532879 4.527394 44 H 2.968445 5.152022 2.547904 3.531923 2.452931 45 H 4.131424 4.675702 3.710332 2.390052 3.254266 46 H 4.352829 7.437192 6.381869 2.560869 3.053911 47 H 4.501100 8.582589 6.690352 3.847695 2.510264 48 H 3.199829 7.603729 5.766126 3.659115 2.478333 36 37 38 39 40 36 H 0.000000 37 H 2.267772 0.000000 38 H 4.688517 2.450506 0.000000 39 H 6.301477 4.942898 4.290057 0.000000 40 H 4.765345 4.284916 4.942019 2.467083 0.000000 41 H 8.180148 8.846384 10.143002 7.364173 5.437870 42 H 10.992453 12.210138 13.901730 11.580864 9.477853 43 H 9.605452 11.091005 13.059185 11.496302 9.191031 44 H 5.524111 6.711380 8.681656 7.992981 5.787206 45 H 4.824107 5.490504 7.199789 6.328352 4.282732 46 H 5.802468 6.807026 8.362297 6.283947 3.965656 47 H 5.430506 6.941623 8.820990 7.491778 5.123390 48 H 6.718689 8.074662 9.859162 7.989192 5.622575 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940913 2.518197 0.000000 44 H 4.652461 6.241537 4.711632 0.000000 45 H 4.477018 7.181933 6.118734 1.767684 0.000000 46 H 3.374902 6.438153 6.187994 4.650568 4.327999 47 H 4.723719 6.817601 6.074916 4.769183 4.904315 48 H 3.318260 5.105220 4.706137 4.427607 4.774978 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191794707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2793367689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000021 -0.000024 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3194 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2835 865. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000017 0.000004111 0.000001396 2 9 0.000002115 0.000003279 0.000001565 3 9 -0.000001712 -0.000000984 -0.000000431 4 8 -0.000000454 -0.000000828 -0.000000354 5 7 0.000003166 -0.000001106 0.000001127 6 7 0.000003402 -0.000002579 -0.000000622 7 7 0.000005156 -0.000002043 0.000000678 8 7 -0.000000904 0.000000771 -0.000000085 9 7 -0.000003153 -0.000005871 -0.000002623 10 6 0.000004257 -0.000003101 0.000000065 11 6 0.000004759 -0.000000799 -0.000000091 12 6 0.000002379 0.000000814 0.000000706 13 6 0.000000113 0.000000392 0.000000579 14 6 -0.000000554 0.000002462 0.000000561 15 6 -0.000002776 0.000002502 0.000000198 16 6 -0.000000961 0.000002010 0.000000750 17 6 -0.000000603 0.000002462 0.000000741 18 6 -0.000000934 0.000001115 -0.000000042 19 6 -0.000002645 -0.000004770 -0.000001827 20 6 -0.000001490 -0.000000524 -0.000000347 21 6 -0.000001073 -0.000000426 -0.000000228 22 6 -0.000001760 -0.000001729 -0.000000840 23 6 -0.000002046 -0.000003418 -0.000001561 24 6 -0.000002808 -0.000003242 -0.000001896 25 6 -0.000002044 -0.000002091 -0.000001196 26 6 0.000000691 0.000000657 0.000000337 27 6 -0.000000455 -0.000000341 -0.000000241 28 6 -0.000000217 -0.000000122 -0.000000448 29 6 0.000000517 0.000001197 0.000000582 30 6 0.000001240 0.000002524 0.000000966 31 6 0.000000967 0.000002409 0.000000771 32 1 0.000004651 -0.000004665 -0.000000491 33 1 0.000004847 0.000000964 0.000001214 34 1 -0.000000987 -0.000000773 -0.000000528 35 1 0.000000009 0.000003434 0.000001047 36 1 -0.000000222 0.000002914 0.000000918 37 1 -0.000000226 0.000000553 0.000000102 38 1 -0.000001106 -0.000001878 -0.000000706 39 1 -0.000003347 -0.000004436 -0.000002106 40 1 -0.000002631 -0.000001944 -0.000001137 41 1 -0.000001415 -0.000001172 -0.000000605 42 1 0.000000456 0.000001411 0.000000495 43 1 0.000002090 0.000003422 0.000001542 44 1 0.000002787 0.000001654 0.000001150 45 1 0.000002100 -0.000000130 0.000000412 46 1 -0.000003302 0.000001416 -0.000000227 47 1 -0.000003256 0.000003792 0.000000523 48 1 -0.000002639 0.000002709 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000002049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000106 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= 6.82D-12 DEPred=-2.94D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.82653284D-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: 0.34004 0.65996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 -0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 0.00000 1.83659 R7 2.54832 -0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 -0.00000 -0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 -0.00000 -0.00000 -0.00000 2.49029 R13 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-0.00000 -0.00000 0.00000 0.00000 0.00085 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 -0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11813 D108 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 -0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 0.00000 -0.00000 0.00000 -0.00000 3.12191 D122 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 0.00000 -0.00000 0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.174538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901570 8.100676 6.703110 2 9 0 -1.707134 11.025987 3.033205 3 9 0 2.316898 9.183276 -0.078974 4 8 0 1.179266 8.317530 4.484310 5 7 0 1.080582 11.284212 4.983508 6 7 0 2.361976 11.070283 5.345112 7 7 0 2.167762 13.017908 4.215785 8 7 0 -0.478477 7.325600 6.511441 9 7 0 3.572289 4.011949 12.032598 10 6 0 2.969819 12.136998 4.863574 11 6 0 0.986152 12.441973 4.309063 12 6 0 0.046449 10.312762 5.238650 13 6 0 0.063908 9.133629 4.236209 14 6 0 -1.255966 8.316076 4.393502 15 6 0 -1.256772 7.085939 3.485354 16 6 0 -1.425139 7.892690 5.822009 17 6 0 -2.169917 7.374447 8.070352 18 6 0 -0.876123 7.028282 7.795046 19 6 0 2.818158 4.523552 11.316138 20 6 0 0.069865 6.386680 8.713199 21 6 0 -0.204465 6.282035 10.080697 22 6 0 0.690288 5.670401 10.936740 23 6 0 1.888761 5.153201 10.434669 24 6 0 2.176277 5.255945 9.071141 25 6 0 1.271775 5.867293 8.223122 26 6 0 0.189270 9.631602 2.808900 27 6 0 1.219464 9.178805 1.991247 28 6 0 1.313086 9.636222 0.689988 29 6 0 0.414737 10.538072 0.151305 30 6 0 -0.614915 11.000275 0.959070 31 6 0 -0.705584 10.541013 2.257565 32 1 0 4.028938 12.287425 4.991125 33 1 0 0.050764 12.814647 3.926069 34 1 0 1.005182 7.864184 5.326171 35 1 0 -2.084650 8.969949 4.122706 36 1 0 -2.727090 7.230717 8.979671 37 1 0 -1.118497 6.693086 10.485070 38 1 0 0.472172 5.595917 11.992045 39 1 0 3.102223 4.855730 8.684546 40 1 0 1.487720 5.941826 7.167880 41 1 0 1.940021 8.476305 2.378060 42 1 0 0.523888 10.870673 -0.869990 43 1 0 -1.342559 11.711146 0.596741 44 1 0 -0.908162 10.830485 5.204907 45 1 0 0.196300 9.918723 6.241035 46 1 0 -0.403642 6.452333 3.719972 47 1 0 -2.170094 6.510807 3.625972 48 1 0 -1.192594 7.383749 2.440341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842759 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650088 4.215774 4.781975 0.000000 5 N 5.380470 3.411996 5.618819 3.010006 0.000000 6 N 6.194161 4.680227 5.743129 3.117280 1.348515 7 N 7.487595 4.514540 5.759479 4.810695 2.185650 8 N 2.551247 5.224996 7.395853 2.800231 4.520603 9 N 9.329093 12.572116 13.229089 9.013392 10.429961 10 C 7.358600 5.143781 5.794787 4.235358 2.076258 11 C 6.300214 3.299488 5.625376 4.132679 1.343207 12 C 3.965952 2.906498 5.891333 2.415213 1.441611 13 C 3.993325 2.857416 4.868185 1.404135 2.493409 14 C 2.844064 3.065547 5.789683 2.436925 3.823270 15 C 3.753532 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299318 17 C 1.712331 6.238651 9.477072 4.996612 5.948161 18 C 2.538659 6.272747 8.765818 4.104602 5.463184 19 C 8.172584 11.461540 12.321236 7.984617 9.424855 20 C 3.975885 7.546073 9.495915 4.779378 6.238426 21 C 4.689342 8.627296 10.862475 6.113713 7.256339 22 C 6.060636 9.843566 11.676134 6.991441 8.191958 23 C 6.749772 10.109488 11.267719 6.776661 8.243640 24 C 6.283676 9.210370 9.958328 5.604136 7.365412 25 C 4.971443 7.900712 9.000712 4.471122 6.314639 26 C 5.202105 2.364523 3.614915 2.348164 2.873060 27 C 6.351923 3.614240 2.343116 2.637949 3.661373 28 C 7.501923 4.067412 1.343168 4.019171 4.604806 29 C 7.737244 3.611890 2.346640 4.928514 4.934598 30 C 6.828650 2.344278 3.602020 4.779490 4.376234 31 C 5.526343 1.356436 4.054412 3.668096 3.342678 32 H 8.275970 6.190896 6.186495 4.912999 3.114369 33 H 6.216892 2.662089 5.861961 4.670033 2.126249 34 H 4.149048 4.755139 5.716309 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127751 10.550514 6.053846 6.848249 37 H 4.411789 8.640070 11.384287 6.627794 7.495437 38 H 6.754908 10.700273 12.727201 8.017059 9.046903 39 H 7.106427 9.650888 9.805288 5.772678 7.688310 40 H 4.913502 7.290494 7.981943 3.597312 5.786046 41 H 6.502934 4.497981 2.584349 2.245049 3.925727 42 H 8.761192 4.498501 2.586097 5.967964 5.894434 43 H 7.263178 2.557091 4.498704 5.743642 5.029672 44 H 3.697315 2.322255 6.405756 3.345379 2.051825 45 H 3.621547 3.890921 6.706737 2.572182 2.056183 46 H 4.225611 4.805107 5.412151 2.562962 5.210230 47 H 3.539989 4.577396 6.403265 3.901180 5.932553 48 H 4.648202 3.725873 4.679933 3.267335 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683936 0.000000 9 N 9.798337 12.007604 7.607375 0.000000 10 C 1.318799 1.356072 6.144572 10.852386 0.000000 11 C 2.201777 1.317803 5.759591 11.722048 2.082169 12 C 2.438614 3.586648 3.289177 9.914107 3.466210 13 C 3.203344 4.417494 2.956321 9.966144 4.225889 14 C 4.645506 5.818997 2.463980 10.009662 5.716439 15 C 5.694650 6.888340 3.133749 10.287109 6.728801 16 C 4.966565 6.461947 1.301183 8.865993 6.184529 17 C 6.451682 8.094555 2.300774 7.744592 7.705985 18 C 5.729332 7.612620 1.376286 6.844229 7.034471 19 C 8.872483 11.090181 6.465631 1.159209 9.981139 20 C 6.207570 8.282578 2.455603 5.378171 7.503033 21 C 7.206921 9.241030 3.728766 4.819448 8.460203 22 C 7.951074 10.066779 4.867131 3.501042 9.159502 23 C 7.819168 10.030253 5.070981 2.586522 8.998844 24 C 6.908278 9.155470 4.228859 3.502371 8.104456 25 C 6.045047 8.245777 2.849542 4.821491 7.312942 26 C 3.636320 4.166633 4.412748 11.318212 4.269678 27 C 4.016395 4.537241 5.171994 11.535203 4.479387 28 C 4.982657 4.959588 6.514444 12.860452 5.139792 29 C 5.572308 5.073725 7.181166 13.918532 5.593791 30 C 5.301334 4.735011 6.659630 13.747450 5.421034 31 C 4.384404 4.269164 5.337221 12.509202 4.779858 32 H 2.094159 2.144465 6.873708 10.875402 1.077325 33 H 3.224622 2.146377 6.090475 12.474151 3.139906 34 H 3.481425 5.398650 1.973875 8.148982 4.725540 35 H 5.067362 5.871767 3.315076 10.915544 6.010553 36 H 7.338316 8.952418 3.340273 7.704739 8.571384 37 H 7.595573 9.492461 4.074239 5.620215 8.829027 38 H 8.815995 10.882610 5.825165 3.481569 9.991950 39 H 7.093692 9.352230 4.862516 3.484591 8.224003 40 H 5.512520 7.697289 2.492322 5.633412 6.773964 41 H 3.963605 4.904616 4.925250 10.761267 4.543009 42 H 6.484281 5.760039 8.249715 14.926875 6.360811 43 H 6.056509 5.208403 7.413726 14.635989 6.081432 44 H 3.281914 3.901858 3.765087 10.638808 4.106363 45 H 2.611306 4.194431 2.693089 8.934734 3.809272 46 H 5.622739 7.068574 2.925832 9.532221 6.708464 47 H 6.654616 7.842655 3.442584 10.482872 7.720388 48 H 5.887546 6.796171 4.133667 11.228737 6.766913 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435256 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864837 3.896771 2.549708 1.529042 0.000000 16 C 5.366498 2.891820 2.504386 1.499503 2.477731 17 C 7.056054 4.643761 4.773401 3.903998 4.683938 18 C 6.702850 4.263110 4.240456 3.656938 4.326854 19 C 10.731111 8.839298 8.886175 8.882827 9.191956 20 C 7.543380 5.242820 5.252543 4.913265 5.438684 21 C 8.524914 6.305167 6.508583 6.130837 6.726972 22 C 9.479865 7.377959 7.568581 7.321302 7.830577 23 C 9.563679 7.550748 7.589124 7.509247 7.869106 24 C 8.702458 6.692948 6.547908 6.559344 6.807034 25 C 7.656883 5.492785 5.293710 5.201153 5.506822 26 C 3.283854 2.527462 1.516873 2.516005 3.004834 27 C 4.009361 3.634206 2.525313 3.555683 3.569901 28 C 4.590951 4.769948 3.793247 4.696683 4.574078 29 C 4.608504 5.105633 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122284 6.637693 7.567135 33 H 1.077275 2.825299 3.694084 4.707779 5.892536 34 H 4.689459 2.631038 1.919767 2.487342 3.018396 35 H 4.638912 2.755006 2.157771 1.089769 2.154320 36 H 7.922117 5.584511 5.823330 4.937120 5.689491 37 H 8.696109 6.479512 6.811945 6.305568 7.012095 38 H 10.303440 8.248528 8.534347 8.253701 8.807565 39 H 9.009645 7.140810 6.878916 7.027152 7.141867 40 H 7.118730 4.990417 4.561747 4.567498 4.733098 41 H 4.512778 3.891165 2.721138 3.781800 3.657691 42 H 5.431874 6.152617 5.413148 6.115406 6.038542 43 H 4.442785 5.043029 4.676267 5.094055 5.453805 44 H 2.643455 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844456 4.210684 46 H 6.176921 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815899 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716353 6.598759 5.685022 0.000000 20 C 3.586374 2.530921 1.466135 4.218963 0.000000 21 C 4.713881 3.016264 2.496439 3.708750 1.398663 22 C 5.964400 4.393259 3.764004 2.446842 2.417047 23 C 6.305820 5.195844 4.257713 1.427313 2.791651 24 C 5.520822 4.937512 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709945 1.398044 26 C 3.835226 6.192204 5.724857 10.265297 6.738288 27 C 4.829364 7.190211 6.534548 10.544230 7.369001 28 C 6.072513 8.468572 7.878822 11.887796 8.745115 29 C 6.522276 8.910684 8.509509 12.907532 9.521504 30 C 5.827669 8.132343 7.910470 12.688687 9.048795 31 C 4.498515 6.779374 6.559883 11.431725 7.715894 32 H 7.053440 8.487921 7.718820 10.087096 8.021651 33 H 5.477092 7.190430 7.022117 11.446128 8.014720 34 H 2.480550 4.225119 3.214559 7.094111 3.811797 35 H 2.117327 4.258733 4.326279 9.775143 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720404 2.721641 4.571084 2.155369 38 H 6.851590 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875086 4.619354 2.667641 3.397032 40 H 3.755260 4.030529 2.676093 4.581443 2.143879 41 H 4.850329 7.106889 6.274645 9.812472 6.928059 42 H 7.579574 9.970452 9.581589 13.930231 10.590082 43 H 6.472315 8.680228 8.600138 13.560182 9.809270 44 H 3.046099 4.663368 4.600717 9.539916 5.745612 45 H 2.628584 3.926669 3.452491 7.857396 4.313109 46 H 2.745295 4.784959 4.142606 8.473602 5.016057 47 H 2.699470 4.527515 4.395830 9.379259 5.559919 48 H 3.427649 5.714217 5.375814 10.151189 6.475855 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015838 9.055601 9.005371 7.893683 6.682487 27 C 8.709652 9.623449 9.377890 8.150412 7.057274 28 C 10.086572 11.005069 10.741866 9.496085 8.423457 29 C 10.820817 11.836206 11.701161 10.515102 9.365091 30 C 10.277856 11.387055 11.412434 10.324426 9.092500 31 C 8.921401 10.049846 10.130359 9.091858 7.832080 32 H 8.938129 9.501680 9.225491 8.337901 7.698432 33 H 8.978842 10.029893 10.219485 9.387414 8.259616 34 H 5.154799 6.032440 5.850376 4.711600 3.528593 35 H 6.801296 8.063396 8.378331 7.512411 6.140478 36 H 2.911339 4.235939 5.266800 5.286880 4.292111 37 H 1.080711 2.126405 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137042 1.079686 41 H 8.291215 9.093180 8.715193 7.431276 6.435700 42 H 11.895530 12.902302 12.741573 11.536101 10.405663 43 H 10.987080 12.146549 12.256953 11.219059 9.957261 44 H 6.704991 7.876257 8.210039 7.452316 6.204435 45 H 5.303688 6.351528 6.569717 5.802698 4.636744 46 H 6.366120 7.340970 7.213183 6.059895 4.840211 47 H 6.751260 7.895277 8.042124 7.079229 5.778785 48 H 7.782365 8.869589 8.853213 7.735913 6.466321 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373256 2.711268 2.385678 1.380301 32 H 5.153499 5.153244 5.736245 6.288604 6.283278 33 H 3.376245 4.281208 4.708297 4.423134 3.540926 34 H 3.182158 3.591081 4.972837 5.854703 5.615278 35 H 2.708244 3.937500 4.875662 4.947522 4.036204 36 H 7.235179 8.258838 9.530389 9.937290 9.110483 37 H 8.322783 9.153682 10.512767 11.132000 10.466621 38 H 10.034786 10.649483 12.031944 12.830874 12.333506 39 H 8.112797 8.187430 9.485097 10.598482 10.547774 40 H 5.856716 6.111261 7.459365 8.456305 8.279993 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895260 4.193144 5.171528 5.232061 4.259338 45 H 3.444131 4.433401 5.669315 6.125041 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324565 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796815 4.215798 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739164 0.000000 33 H 2.919825 4.151888 0.000000 34 H 4.416840 5.368464 5.232426 0.000000 35 H 2.801574 7.009690 4.402313 3.495441 0.000000 36 H 7.760880 9.333955 8.027182 5.261103 5.198823 37 H 9.092243 9.379560 9.047717 5.700502 6.826216 38 H 10.981857 10.316964 10.832711 7.061374 8.935766 39 H 9.387648 8.350464 9.762114 4.972631 8.039952 40 H 7.076319 7.173749 7.733682 2.705585 5.586092 41 H 3.358089 5.071126 4.978638 3.152772 4.414233 42 H 3.376666 6.974613 5.196639 6.903842 5.945102 43 H 2.129151 6.963884 3.774054 6.532879 4.527394 44 H 2.968444 5.152021 2.547914 3.531930 2.452933 45 H 4.131425 4.675696 3.710341 2.390061 3.254262 46 H 4.352828 7.437197 6.381850 2.560857 3.053911 47 H 4.501098 8.582595 6.690341 3.847686 2.510264 48 H 3.199828 7.603744 5.766106 3.659106 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267784 0.000000 38 H 4.688523 2.450507 0.000000 39 H 6.301473 4.942899 4.290058 0.000000 40 H 4.765338 4.284916 4.942020 2.467085 0.000000 41 H 8.180139 8.846356 10.142974 7.364173 5.437879 42 H 10.992450 12.210121 13.901714 11.580869 9.477861 43 H 9.605451 11.090995 13.059182 11.496322 9.191049 44 H 5.524099 6.711366 8.681662 7.993046 5.787270 45 H 4.824077 5.490470 7.199782 6.328431 4.282815 46 H 5.802475 6.807020 8.362277 6.283886 3.965593 47 H 5.430526 6.941636 8.820984 7.491714 5.123324 48 H 6.718700 8.074662 9.859150 7.989145 5.622530 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241535 4.711631 0.000000 45 H 4.477020 7.181936 6.118735 1.767684 0.000000 46 H 3.374900 6.438152 6.187993 4.650569 4.327996 47 H 4.723718 6.817598 6.074914 4.769185 4.904311 48 H 3.318258 5.105217 4.706136 4.427608 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191088560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792661498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000018 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2734 2686. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003866 0.000001245 2 9 0.000002282 0.000003228 0.000001459 3 9 -0.000001384 -0.000001123 -0.000000672 4 8 -0.000000613 -0.000000834 -0.000000412 5 7 0.000003200 -0.000000690 0.000000388 6 7 0.000003248 -0.000002731 -0.000000185 7 7 0.000005125 -0.000002150 0.000000541 8 7 -0.000001048 0.000000725 0.000000233 9 7 -0.000003169 -0.000005822 -0.000002561 10 6 0.000004432 -0.000003022 -0.000000247 11 6 0.000004715 -0.000000572 0.000000731 12 6 0.000002297 0.000000488 0.000000591 13 6 0.000000231 0.000000600 0.000000220 14 6 -0.000000667 0.000002386 0.000000526 15 6 -0.000002680 0.000002572 0.000000274 16 6 -0.000000685 0.000002145 0.000000572 17 6 -0.000000312 0.000002479 0.000000715 18 6 -0.000000869 0.000000929 0.000000054 19 6 -0.000002281 -0.000005045 -0.000001622 20 6 -0.000001483 -0.000000498 -0.000000393 21 6 -0.000001039 -0.000000446 -0.000000641 22 6 -0.000001838 -0.000001718 -0.000000789 23 6 -0.000002362 -0.000003244 -0.000001613 24 6 -0.000002654 -0.000003244 -0.000002018 25 6 -0.000002498 -0.000001808 -0.000001099 26 6 0.000000277 0.000000951 0.000000303 27 6 -0.000000609 -0.000000264 -0.000000091 28 6 -0.000000473 -0.000000027 -0.000000164 29 6 0.000000317 0.000001356 0.000000513 30 6 0.000001306 0.000002382 0.000001167 31 6 0.000001267 0.000002207 0.000000873 32 1 0.000004647 -0.000004657 -0.000000520 33 1 0.000004929 0.000000773 0.000001280 34 1 -0.000000934 -0.000000839 -0.000000419 35 1 0.000000025 0.000003454 0.000001102 36 1 -0.000000215 0.000003002 0.000000883 37 1 -0.000000245 0.000000500 0.000000121 38 1 -0.000001074 -0.000001935 -0.000000713 39 1 -0.000003287 -0.000004427 -0.000002075 40 1 -0.000002587 -0.000001931 -0.000001102 41 1 -0.000001306 -0.000001278 -0.000000662 42 1 0.000000448 0.000001410 0.000000510 43 1 0.000002143 0.000003408 0.000001524 44 1 0.000002827 0.000001664 0.000001116 45 1 0.000002107 -0.000000065 0.000000473 46 1 -0.000003348 0.000001389 -0.000000231 47 1 -0.000003338 0.000003705 0.000000506 48 1 -0.000002690 0.000002751 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005822 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000075 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.96D-11 DEPred=-6.17D-11 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.23120589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65927 0.34073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 -0.00000 -0.00000 0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 0.00000 -0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 0.00000 -0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 -0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 -0.00000 0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 -0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 -0.00000 -0.00000 0.00000 0.00000 2.88947 R24 2.83365 0.00000 -0.00000 0.00000 0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 -0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 0.00000 0.00000 0.00000 0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R35 2.60994 0.00000 -0.00000 0.00000 0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 -0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 -0.00000 0.00000 0.00000 2.64050 R40 2.61234 0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 -0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 -0.00000 -0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 -0.00000 0.00000 -0.00000 2.61252 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 -0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 -0.00000 0.00000 -0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 0.00000 0.00000 -0.00000 0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 0.00000 -0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 -0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 -0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A13 2.13854 -0.00000 -0.00000 0.00000 0.00000 2.13854 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 -0.00000 0.00000 -0.00000 0.00000 1.97214 A16 1.87934 0.00000 -0.00000 0.00000 -0.00000 1.87934 A17 1.88438 0.00000 0.00000 0.00000 0.00000 1.88438 A18 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A19 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A20 1.89903 -0.00000 -0.00000 0.00000 -0.00000 1.89903 A21 1.91485 -0.00000 0.00000 -0.00000 0.00000 1.91485 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86651 A24 1.90107 0.00000 0.00000 0.00000 0.00000 1.90107 A25 1.93935 0.00000 -0.00000 0.00000 -0.00000 1.93934 A26 1.91424 -0.00000 0.00000 -0.00000 0.00000 1.91424 A27 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A29 1.87944 0.00000 -0.00000 0.00000 -0.00000 1.87944 A30 1.91622 -0.00000 -0.00000 -0.00000 -0.00000 1.91622 A31 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A32 1.89689 -0.00000 -0.00000 0.00000 -0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 0.00000 1.92710 A35 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A36 1.89897 0.00000 -0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 0.00000 1.89657 A38 1.89449 0.00000 -0.00000 0.00000 -0.00000 1.89449 A39 1.98559 0.00000 -0.00000 0.00000 0.00000 1.98559 A40 2.14949 -0.00000 -0.00000 0.00000 -0.00000 2.14949 A41 2.14807 0.00000 0.00000 -0.00000 0.00000 2.14807 A42 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A43 2.10614 -0.00000 -0.00000 -0.00000 -0.00000 2.10614 A44 2.24755 -0.00000 0.00000 -0.00000 0.00000 2.24755 A45 1.98941 0.00000 -0.00000 0.00000 -0.00000 1.98941 A46 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A47 2.20835 -0.00000 -0.00000 -0.00000 -0.00000 2.20835 A48 2.11586 -0.00000 -0.00000 -0.00000 -0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 0.00000 2.09181 A50 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A51 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A52 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A53 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A54 2.09028 -0.00000 0.00000 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A73 2.07445 0.00000 -0.00000 0.00000 -0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 0.00000 2.13968 A75 2.06307 0.00000 -0.00000 0.00000 -0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 -0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A79 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 A80 2.08337 0.00000 -0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 0.00000 -0.00000 0.00000 0.00000 2.05723 A83 2.15146 0.00000 -0.00000 -0.00000 -0.00000 2.15146 A84 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 A85 3.14204 -0.00000 -0.00000 0.00000 -0.00000 3.14204 D1 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 D3 0.00541 0.00000 -0.00000 0.00000 0.00000 0.00541 D4 -3.11931 0.00000 -0.00000 0.00000 -0.00000 -3.11932 D5 1.22898 0.00000 -0.00001 0.00000 -0.00000 1.22897 D6 -0.86699 -0.00000 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-0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 0.00000 0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D123 -0.01639 -0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.306457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901575 8.100664 6.703105 2 9 0 -1.707128 11.025993 3.033213 3 9 0 2.316889 9.183274 -0.078980 4 8 0 1.179264 8.317521 4.484305 5 7 0 1.080590 11.284205 4.983506 6 7 0 2.361987 11.070271 5.345096 7 7 0 2.167767 13.017905 4.215785 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572292 4.011967 12.032608 10 6 0 2.969828 12.136987 4.863560 11 6 0 0.986156 12.441972 4.309070 12 6 0 0.046457 10.312757 5.238652 13 6 0 0.063909 9.133625 4.236207 14 6 0 -1.255967 8.316077 4.393502 15 6 0 -1.256780 7.085941 3.485352 16 6 0 -1.425140 7.892688 5.822009 17 6 0 -2.169922 7.374435 8.070348 18 6 0 -0.876125 7.028278 7.795045 19 6 0 2.818160 4.523566 11.316146 20 6 0 0.069863 6.386680 8.713199 21 6 0 -0.204476 6.282021 10.080694 22 6 0 0.690278 5.670391 10.936740 23 6 0 1.888762 5.153210 10.434675 24 6 0 2.176286 5.255969 9.071149 25 6 0 1.271783 5.867311 8.223128 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219460 9.178802 1.991243 28 6 0 1.313081 9.636222 0.689986 29 6 0 0.414734 10.538078 0.151306 30 6 0 -0.614914 11.000282 0.959075 31 6 0 -0.705582 10.541017 2.257569 32 1 0 4.028948 12.287411 4.991102 33 1 0 0.050766 12.814651 3.926088 34 1 0 1.005182 7.864178 5.326167 35 1 0 -2.084649 8.969953 4.122709 36 1 0 -2.727097 7.230700 8.979664 37 1 0 -1.118517 6.693057 10.485064 38 1 0 0.472155 5.595896 11.992042 39 1 0 3.102241 4.855768 8.684558 40 1 0 1.487736 5.941856 7.167888 41 1 0 1.940015 8.476298 2.378053 42 1 0 0.523885 10.870681 -0.869988 43 1 0 -1.342555 11.711158 0.596750 44 1 0 -0.908153 10.830481 5.204914 45 1 0 0.196312 9.918715 6.241035 46 1 0 -0.403652 6.452332 3.719966 47 1 0 -2.170103 6.510813 3.625970 48 1 0 -1.192603 7.383754 2.440339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842764 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650091 4.215774 4.781975 0.000000 5 N 5.380482 3.411992 5.618818 3.010009 0.000000 6 N 6.194177 4.680220 5.743117 3.117278 1.348515 7 N 7.487606 4.514533 5.759482 4.810701 2.185649 8 N 2.551247 5.224994 7.395855 2.800231 4.520600 9 N 9.329094 12.572110 13.229097 9.013393 10.429951 10 C 7.358614 5.143773 5.794779 4.235360 2.076258 11 C 6.300223 3.299483 5.625384 4.132685 1.343207 12 C 3.965963 2.906497 5.891333 2.415213 1.441611 13 C 3.993330 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753525 3.991397 5.465745 2.906718 5.033208 16 C 1.731891 4.204105 7.105636 2.958523 4.299320 17 C 1.712331 6.238652 9.477073 4.996616 5.948170 18 C 2.538659 6.272745 8.765821 4.104604 5.463186 19 C 8.172585 11.461535 12.321244 7.984619 9.424846 20 C 3.975885 7.546070 9.495919 4.779380 6.238424 21 C 4.689340 8.627295 10.862483 6.113720 7.256347 22 C 6.060635 9.843565 11.676142 6.991447 8.191962 23 C 6.749772 10.109483 11.267726 6.776662 8.243633 24 C 6.283677 9.210362 9.958331 5.604132 7.365393 25 C 4.971443 7.900704 9.000714 4.471117 6.314622 26 C 5.202108 2.364523 3.614915 2.348165 2.873058 27 C 6.351925 3.614240 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604804 29 C 7.737245 3.611890 2.346640 4.928514 4.934595 30 C 6.828652 2.344278 3.602020 4.779490 4.376230 31 C 5.526346 1.356436 4.054412 3.668096 3.342674 32 H 8.275986 6.190886 6.186481 4.912999 3.114369 33 H 6.216897 2.662088 5.861978 4.670042 2.126249 34 H 4.149052 4.755138 5.716310 0.971883 3.437978 35 H 2.842793 2.357292 6.088780 3.348067 4.014408 36 H 2.443359 7.127753 10.550516 6.053850 6.848260 37 H 4.411787 8.640074 11.384297 6.627804 7.495455 38 H 6.754907 10.700273 12.727211 8.017068 9.046913 39 H 7.106428 9.650877 9.805289 5.772669 7.688282 40 H 4.913504 7.290483 7.981941 3.597299 5.786017 41 H 6.502935 4.497981 2.584349 2.245050 3.925728 42 H 8.761193 4.498501 2.586097 5.967964 5.894430 43 H 7.263180 2.557091 4.498704 5.743642 5.029667 44 H 3.697324 2.322256 6.405757 3.345379 2.051825 45 H 3.621563 3.890922 6.706736 2.572181 2.056184 46 H 4.225605 4.805107 5.412151 2.562961 5.210231 47 H 3.539977 4.577397 6.403265 3.901179 5.932553 48 H 4.648195 3.725874 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842638 6.683933 0.000000 9 N 9.798332 12.007594 7.607376 0.000000 10 C 1.318799 1.356071 6.144571 10.852380 0.000000 11 C 2.201777 1.317803 5.759587 11.722035 2.082169 12 C 2.438614 3.586648 3.289171 9.914096 3.466210 13 C 3.203341 4.417495 2.956319 9.966142 4.225887 14 C 4.645504 5.818997 2.463981 10.009664 5.716438 15 C 5.694647 6.888341 3.133754 10.287120 6.728799 16 C 4.966569 6.461948 1.301183 8.865995 6.184532 17 C 6.451698 8.094563 2.300774 7.744593 7.705999 18 C 5.729339 7.612622 1.376286 6.844230 7.034477 19 C 8.872479 11.090172 6.465632 1.159209 9.981135 20 C 6.207574 8.282577 2.455603 5.378172 7.503036 21 C 7.206938 9.241040 3.728766 4.819448 8.460220 22 C 7.951088 10.066785 4.867132 3.501042 9.159515 23 C 7.819166 10.030246 5.070982 2.586523 8.998842 24 C 6.908261 9.155451 4.228859 3.502372 8.104439 25 C 6.045031 8.245760 2.849542 4.821492 7.312926 26 C 3.636312 4.166633 4.412747 11.318212 4.269672 27 C 4.016385 4.537244 5.171996 11.535207 4.479381 28 C 4.982645 4.959590 6.514445 12.860457 5.139782 29 C 5.572295 5.073722 7.181167 13.918535 5.593778 30 C 5.301322 4.735005 6.659630 13.747450 5.421022 31 C 4.384394 4.269159 5.337219 12.509200 4.779848 32 H 2.094159 2.144465 6.873708 10.875400 1.077325 33 H 3.224622 2.146377 6.090470 12.474136 3.139906 34 H 3.481424 5.398653 1.973875 8.148984 4.725541 35 H 5.067360 5.871765 3.315076 10.915544 6.010550 36 H 7.338335 8.952429 3.340273 7.704739 8.571402 37 H 7.595602 9.492482 4.074240 5.620215 8.829057 38 H 8.816016 10.882623 5.825166 3.481570 9.991972 39 H 7.093662 9.352201 4.862516 3.484592 8.223972 40 H 5.512489 7.697261 2.492321 5.633413 6.773934 41 H 3.963597 4.904622 4.925252 10.761274 4.543006 42 H 6.484267 5.760035 8.249716 14.926879 6.360798 43 H 6.056497 5.208394 7.413725 14.635987 6.081419 44 H 3.281915 3.901857 3.765079 10.638793 4.106363 45 H 2.611309 4.194431 2.693083 8.934720 3.809273 46 H 5.622736 7.068577 2.925839 9.532236 6.708463 47 H 6.654614 7.842656 3.442590 10.482885 7.720386 48 H 5.887540 6.796172 4.133671 11.228749 6.766910 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435260 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864839 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056059 4.643767 4.773404 3.903998 4.683935 18 C 6.702850 4.263110 4.240457 3.656939 4.326856 19 C 10.731100 8.839288 8.886173 8.882829 9.191967 20 C 7.543375 5.242815 5.252542 4.913266 5.438689 21 C 8.524919 6.305170 6.508587 6.130838 6.726974 22 C 9.479866 7.377959 7.568584 7.321304 7.830582 23 C 9.563669 7.550739 7.589123 7.509248 7.869115 24 C 8.702439 6.692930 6.547902 6.559345 6.807046 25 C 7.656866 5.492769 5.293704 5.201154 5.506833 26 C 3.283858 2.527462 1.516873 2.516005 3.004835 27 C 4.009368 3.634206 2.525313 3.555683 3.569901 28 C 4.590957 4.769947 3.793247 4.696682 4.574078 29 C 4.608507 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384618 3.832076 4.405814 4.702779 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122281 6.637692 7.567132 33 H 1.077275 2.825300 3.694090 4.707781 5.892541 34 H 4.689461 2.631036 1.919766 2.487342 3.018398 35 H 4.638911 2.755007 2.157770 1.089770 2.154319 36 H 7.922124 5.584519 5.823334 4.937120 5.689487 37 H 8.696124 6.479524 6.811953 6.305570 7.012093 38 H 10.303447 8.248532 8.534352 8.253702 8.807567 39 H 9.009617 7.140786 6.878906 7.027153 7.141883 40 H 7.118703 4.990392 4.561735 4.567499 4.733115 41 H 4.512786 3.891165 2.721138 3.781800 3.657691 42 H 5.431877 6.152617 5.413148 6.115407 6.038543 43 H 4.442782 5.043028 4.676267 5.094055 5.453806 44 H 2.643454 1.086488 2.182343 2.664882 4.135216 45 H 3.274625 1.087427 2.157135 2.844458 4.210685 46 H 6.176924 4.172754 2.770280 2.157229 1.088271 47 H 6.753314 4.687073 3.498906 2.164192 1.088442 48 H 5.815902 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586374 2.530920 1.466134 4.218965 0.000000 21 C 4.713881 3.016263 2.496439 3.708751 1.398663 22 C 5.964401 4.393258 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753231 2.447127 2.417365 25 C 4.140159 3.760332 2.478832 3.709946 1.398044 26 C 3.835226 6.192207 5.724858 10.265298 6.738288 27 C 4.829364 7.190213 6.534550 10.544234 7.369004 28 C 6.072514 8.468574 7.878824 11.887801 8.745117 29 C 6.522276 8.910685 8.509510 12.907535 9.521505 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779376 6.559883 11.431723 7.715893 32 H 7.053443 8.487938 7.718829 10.087095 8.021658 33 H 5.477091 7.190431 7.022113 11.446114 8.014713 34 H 2.480551 4.225123 3.214561 7.094112 3.811799 35 H 2.117327 4.258732 4.326278 9.775144 5.691030 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824647 2.720401 2.721641 4.571085 2.155369 38 H 6.851591 5.052075 4.635123 2.666547 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755261 4.030531 2.676094 4.581443 2.143879 41 H 4.850330 7.106892 6.274648 9.812479 6.928063 42 H 7.579575 9.970453 9.581591 13.930234 10.590084 43 H 6.472315 8.680229 8.600138 13.560180 9.809268 44 H 3.046097 4.663371 4.600712 9.539903 5.745603 45 H 2.628587 3.926679 3.452491 7.857383 4.313103 46 H 2.745295 4.784956 4.142609 8.473615 5.016064 47 H 2.699470 4.527509 4.395831 9.379271 5.559925 48 H 3.427649 5.714214 5.375816 10.151200 6.475860 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015842 9.055605 9.005371 7.893679 6.682483 27 C 8.709658 9.623455 9.377894 8.150411 7.057272 28 C 10.086578 11.005075 10.741870 9.496086 8.423457 29 C 10.820822 11.836211 11.701163 10.515101 9.365089 30 C 10.277859 11.387057 11.412433 10.324422 9.092496 31 C 8.921404 10.049847 10.130357 9.091852 7.832075 32 H 8.938150 9.501699 9.225492 8.337885 7.698417 33 H 8.978841 10.029889 10.219472 9.387394 8.259598 34 H 5.154806 6.032445 5.850377 4.711596 3.528588 35 H 6.801295 8.063396 8.378331 7.512411 6.140477 36 H 2.911337 4.235938 5.266800 5.286881 4.292112 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291223 9.093189 8.715199 7.431277 6.435701 42 H 11.895534 12.902307 12.741576 11.536101 10.405662 43 H 10.987081 12.146550 12.256951 11.219053 9.957256 44 H 6.704989 7.876252 8.210026 7.452297 6.204417 45 H 5.303693 6.351527 6.569706 5.802676 4.636723 46 H 6.366124 7.340977 7.213195 6.059911 4.840227 47 H 6.751259 7.895280 8.042135 7.079245 5.778800 48 H 7.782367 8.869594 8.853222 7.735925 6.466332 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153490 5.153234 5.736230 6.288587 6.283263 33 H 3.376255 4.281223 4.708312 4.423147 3.540936 34 H 3.182158 3.591082 4.972838 5.854704 5.615278 35 H 2.708243 3.937500 4.875662 4.947522 4.036203 36 H 7.235182 8.258840 9.530391 9.937291 9.110484 37 H 8.322791 9.153691 10.512775 11.132007 10.466626 38 H 10.034792 10.649491 12.031952 12.830880 12.333510 39 H 8.112790 8.187427 9.485095 10.598478 10.547767 40 H 5.856707 6.111256 7.459361 8.456300 8.279986 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396016 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895261 4.193145 5.171529 5.232063 4.259339 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996694 4.612986 5.524560 5.913843 5.448512 48 H 2.664250 3.040055 3.796815 4.215799 3.950588 31 32 33 34 35 31 C 0.000000 32 H 5.739152 0.000000 33 H 2.919833 4.151888 0.000000 34 H 4.416840 5.368466 5.232429 0.000000 35 H 2.801574 7.009687 4.402313 3.495441 0.000000 36 H 7.760882 9.333976 8.027183 5.261107 5.198822 37 H 9.092249 9.379595 9.047724 5.700512 6.826216 38 H 10.981860 10.316992 10.832710 7.061382 8.935766 39 H 9.387639 8.350433 9.762088 4.972623 8.039952 40 H 7.076310 7.173718 7.733658 2.705572 5.586092 41 H 3.358089 5.071119 4.978652 3.152773 4.414232 42 H 3.376666 6.974594 5.196653 6.903842 5.945102 43 H 2.129151 6.963867 3.774060 6.532879 4.527394 44 H 2.968445 5.152022 2.547911 3.531927 2.452932 45 H 4.131425 4.675698 3.710338 2.390058 3.254264 46 H 4.352828 7.437195 6.381856 2.560859 3.053911 47 H 4.501099 8.582593 6.690344 3.847688 2.510264 48 H 3.199829 7.603739 5.766113 3.659108 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267779 0.000000 38 H 4.688520 2.450506 0.000000 39 H 6.301475 4.942899 4.290058 0.000000 40 H 4.765341 4.284916 4.942020 2.467084 0.000000 41 H 8.180142 8.846366 10.142984 7.364172 5.437874 42 H 10.992451 12.210128 13.901721 11.580866 9.477857 43 H 9.605452 11.091000 13.059184 11.496314 9.191042 44 H 5.524104 6.711372 8.681661 7.993022 5.787246 45 H 4.824089 5.490485 7.199787 6.328402 4.282784 46 H 5.802472 6.807020 8.362282 6.283906 3.965614 47 H 5.430518 6.941629 8.820984 7.491736 5.123347 48 H 6.718696 8.074661 9.859153 7.989161 5.622545 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652460 6.241537 4.711632 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438153 6.187994 4.650568 4.327996 47 H 4.723717 6.817599 6.074916 4.769184 4.904312 48 H 3.318257 5.105218 4.706137 4.427608 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190806993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792379936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2194 1116. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 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 0.000000053 0.000003843 0.000001227 2 9 0.000002156 0.000003273 0.000001531 3 9 -0.000001536 -0.000001047 -0.000000550 4 8 -0.000000655 -0.000000842 -0.000000369 5 7 0.000003406 -0.000001040 0.000000622 6 7 0.000003224 -0.000002451 -0.000000235 7 7 0.000005343 -0.000001906 0.000000387 8 7 -0.000001110 0.000000816 -0.000000145 9 7 -0.000003102 -0.000005889 -0.000002511 10 6 0.000004332 -0.000003379 -0.000000052 11 6 0.000004523 -0.000000545 0.000000622 12 6 0.000002244 0.000000498 0.000000606 13 6 0.000000254 0.000000612 0.000000372 14 6 -0.000000702 0.000002325 0.000000618 15 6 -0.000002678 0.000002536 0.000000267 16 6 -0.000000711 0.000002182 0.000000551 17 6 -0.000000522 0.000002586 0.000000761 18 6 -0.000001010 0.000000968 0.000000080 19 6 -0.000002895 -0.000004616 -0.000002183 20 6 -0.000001387 -0.000000540 -0.000000444 21 6 -0.000000963 -0.000000535 -0.000000198 22 6 -0.000001296 -0.000001950 -0.000000901 23 6 -0.000002284 -0.000003302 -0.000001534 24 6 -0.000002763 -0.000003325 -0.000001486 25 6 -0.000002127 -0.000002021 -0.000001076 26 6 0.000000468 0.000000763 0.000000387 27 6 -0.000000533 -0.000000229 -0.000000276 28 6 -0.000000459 -0.000000022 -0.000000192 29 6 0.000000497 0.000001212 0.000000526 30 6 0.000001350 0.000002434 0.000000920 31 6 0.000001202 0.000002222 0.000000952 32 1 0.000004650 -0.000004612 -0.000000520 33 1 0.000004846 0.000000814 0.000001202 34 1 -0.000000892 -0.000000804 -0.000000495 35 1 0.000000030 0.000003443 0.000001100 36 1 -0.000000220 0.000002986 0.000000937 37 1 -0.000000310 0.000000586 0.000000118 38 1 -0.000001083 -0.000001867 -0.000000860 39 1 -0.000003438 -0.000004396 -0.000002083 40 1 -0.000002638 -0.000001929 -0.000001170 41 1 -0.000001351 -0.000001234 -0.000000648 42 1 0.000000421 0.000001410 0.000000549 43 1 0.000002081 0.000003439 0.000001521 44 1 0.000002845 0.000001674 0.000001122 45 1 0.000002104 -0.000000020 0.000000380 46 1 -0.000003366 0.000001406 -0.000000243 47 1 -0.000003314 0.000003724 0.000000499 48 1 -0.000002685 0.000002747 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005889 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000049 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.27D-11 DEPred=-1.31D-11 R=-9.75D-01 Trust test=-9.75D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.50524111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53320 0.46680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 -0.00000 0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 -0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 -0.00000 0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 -0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 0.00000 0.00000 -0.00000 0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 0.00000 -0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 -0.00000 0.00000 -0.00000 2.05317 R20 2.05494 -0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 -0.00000 0.00000 -0.00000 0.00000 2.94894 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 -0.00000 0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 -0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 -0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 -0.00000 0.00000 2.77059 R32 2.69723 -0.00000 -0.00000 0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 -0.00000 0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R37 2.64285 -0.00000 -0.00000 0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 -0.00000 0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 -0.00000 0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 -0.00000 0.00000 -0.00000 2.61234 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 0.00000 2.04031 R43 2.62861 0.00000 0.00000 -0.00000 0.00000 2.62861 R44 2.62649 0.00000 -0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 -0.00000 0.00000 0.00000 2.62277 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.205241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901573 8.100670 6.703108 2 9 0 -1.707131 11.025990 3.033209 3 9 0 2.316893 9.183274 -0.078977 4 8 0 1.179265 8.317526 4.484308 5 7 0 1.080586 11.284209 4.983507 6 7 0 2.361982 11.070277 5.345103 7 7 0 2.167765 13.017906 4.215785 8 7 0 -0.478477 7.325601 6.511442 9 7 0 3.572291 4.011959 12.032603 10 6 0 2.969824 12.136992 4.863567 11 6 0 0.986155 12.441972 4.309066 12 6 0 0.046453 10.312760 5.238651 13 6 0 0.063908 9.133627 4.236208 14 6 0 -1.255967 8.316076 4.393502 15 6 0 -1.256777 7.085940 3.485353 16 6 0 -1.425140 7.892690 5.822009 17 6 0 -2.169920 7.374440 8.070350 18 6 0 -0.876125 7.028280 7.795046 19 6 0 2.818160 4.523560 11.316142 20 6 0 0.069864 6.386680 8.713199 21 6 0 -0.204471 6.282027 10.080695 22 6 0 0.690283 5.670395 10.936740 23 6 0 1.888762 5.153206 10.434672 24 6 0 2.176282 5.255958 9.071145 25 6 0 1.271779 5.867303 8.223125 26 6 0 0.189270 9.631601 2.808900 27 6 0 1.219462 9.178803 1.991245 28 6 0 1.313084 9.636222 0.689987 29 6 0 0.414736 10.538075 0.151306 30 6 0 -0.614914 11.000279 0.959073 31 6 0 -0.705583 10.541015 2.257567 32 1 0 4.028943 12.287417 4.991112 33 1 0 0.050765 12.814649 3.926078 34 1 0 1.005182 7.864181 5.326169 35 1 0 -2.084650 8.969951 4.122708 36 1 0 -2.727094 7.230707 8.979667 37 1 0 -1.118508 6.693069 10.485066 38 1 0 0.472163 5.595905 11.992043 39 1 0 3.102234 4.855751 8.684552 40 1 0 1.487728 5.941843 7.167884 41 1 0 1.940018 8.476301 2.378057 42 1 0 0.523887 10.870677 -0.869989 43 1 0 -1.342556 11.711152 0.596745 44 1 0 -0.908157 10.830484 5.204911 45 1 0 0.196306 9.918719 6.241035 46 1 0 -0.403647 6.452332 3.719970 47 1 0 -2.170099 6.510810 3.625971 48 1 0 -1.192599 7.383752 2.440340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842762 0.000000 3 F 8.625606 5.410552 0.000000 4 O 4.650090 4.215774 4.781975 0.000000 5 N 5.380477 3.411994 5.618818 3.010007 0.000000 6 N 6.194170 4.680223 5.743122 3.117279 1.348515 7 N 7.487601 4.514536 5.759481 4.810698 2.185650 8 N 2.551247 5.224995 7.395854 2.800231 4.520601 9 N 9.329094 12.572113 13.229092 9.013392 10.429955 10 C 7.358608 5.143777 5.794782 4.235359 2.076258 11 C 6.300219 3.299485 5.625380 4.132682 1.343207 12 C 3.965959 2.906498 5.891333 2.415213 1.441611 13 C 3.993328 2.857416 4.868185 1.404135 2.493409 14 C 2.844063 3.065547 5.789683 2.436924 3.823270 15 C 3.753528 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204105 7.105635 2.958522 4.299319 17 C 1.712331 6.238652 9.477072 4.996614 5.948166 18 C 2.538659 6.272746 8.765819 4.104603 5.463186 19 C 8.172585 11.461537 12.321239 7.984617 9.424851 20 C 3.975885 7.546072 9.495917 4.779379 6.238426 21 C 4.689341 8.627296 10.862479 6.113717 7.256343 22 C 6.060636 9.843566 11.676138 6.991444 8.191961 23 C 6.749772 10.109485 11.267722 6.776661 8.243636 24 C 6.283677 9.210366 9.958328 5.604134 7.365401 25 C 4.971443 7.900708 9.000712 4.471119 6.314629 26 C 5.202107 2.364523 3.614915 2.348165 2.873059 27 C 6.351924 3.614240 2.343116 2.637949 3.661372 28 C 7.501924 4.067412 1.343168 4.019171 4.604805 29 C 7.737245 3.611890 2.346640 4.928514 4.934596 30 C 6.828651 2.344278 3.602020 4.779490 4.376232 31 C 5.526345 1.356436 4.054412 3.668096 3.342676 32 H 8.275979 6.190891 6.186487 4.912999 3.114369 33 H 6.216896 2.662089 5.861970 4.670038 2.126249 34 H 4.149050 4.755139 5.716310 0.971883 3.437978 35 H 2.842794 2.357292 6.088780 3.348067 4.014409 36 H 2.443359 7.127753 10.550515 6.053848 6.848256 37 H 4.411788 8.640073 11.384292 6.627799 7.495448 38 H 6.754908 10.700274 12.727206 8.017063 9.046909 39 H 7.106427 9.650882 9.805287 5.772672 7.688294 40 H 4.913503 7.290488 7.981941 3.597305 5.786030 41 H 6.502935 4.497981 2.584349 2.245049 3.925727 42 H 8.761193 4.498501 2.586097 5.967964 5.894432 43 H 7.263179 2.557091 4.498704 5.743642 5.029669 44 H 3.697321 2.322256 6.405757 3.345379 2.051825 45 H 3.621556 3.890922 6.706737 2.572182 2.056183 46 H 4.225607 4.805107 5.412151 2.562961 5.210230 47 H 3.539983 4.577396 6.403264 3.901179 5.932553 48 H 4.648198 3.725874 4.679933 3.267335 5.181566 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842639 6.683934 0.000000 9 N 9.798334 12.007598 7.607376 0.000000 10 C 1.318799 1.356071 6.144571 10.852382 0.000000 11 C 2.201777 1.317803 5.759589 11.722041 2.082169 12 C 2.438614 3.586648 3.289174 9.914101 3.466210 13 C 3.203342 4.417495 2.956320 9.966143 4.225888 14 C 4.645505 5.818997 2.463980 10.009663 5.716438 15 C 5.694648 6.888341 3.133752 10.287115 6.728800 16 C 4.966567 6.461948 1.301183 8.865994 6.184531 17 C 6.451691 8.094560 2.300774 7.744593 7.705993 18 C 5.729336 7.612621 1.376286 6.844230 7.034475 19 C 8.872481 11.090176 6.465632 1.159209 9.981136 20 C 6.207573 8.282578 2.455603 5.378172 7.503035 21 C 7.206930 9.241036 3.728766 4.819448 8.460212 22 C 7.951082 10.066782 4.867132 3.501042 9.159510 23 C 7.819167 10.030249 5.070982 2.586522 8.998843 24 C 6.908268 9.155459 4.228859 3.502372 8.104446 25 C 6.045038 8.245768 2.849542 4.821491 7.312933 26 C 3.636315 4.166633 4.412747 11.318211 4.269674 27 C 4.016390 4.537242 5.171995 11.535205 4.479384 28 C 4.982651 4.959589 6.514445 12.860454 5.139787 29 C 5.572301 5.073723 7.181166 13.918533 5.593784 30 C 5.301327 4.735008 6.659630 13.747450 5.421027 31 C 4.384398 4.269161 5.337220 12.509201 4.779853 32 H 2.094159 2.144465 6.873708 10.875400 1.077325 33 H 3.224622 2.146377 6.090472 12.474143 3.139906 34 H 3.481424 5.398652 1.973875 8.148983 4.725541 35 H 5.067361 5.871766 3.315076 10.915544 6.010551 36 H 7.338327 8.952425 3.340273 7.704740 8.571394 37 H 7.595589 9.492473 4.074240 5.620215 8.829044 38 H 8.816007 10.882618 5.825166 3.481569 9.991963 39 H 7.093675 9.352213 4.862516 3.484592 8.223985 40 H 5.512502 7.697273 2.492321 5.633413 6.773947 41 H 3.963600 4.904619 4.925251 10.761270 4.543007 42 H 6.484273 5.760037 8.249716 14.926877 6.360803 43 H 6.056503 5.208398 7.413725 14.635988 6.081425 44 H 3.281914 3.901857 3.765083 10.638800 4.106363 45 H 2.611308 4.194431 2.693086 8.934727 3.809272 46 H 5.622737 7.068575 2.925835 9.532228 6.708463 47 H 6.654615 7.842655 3.442587 10.482879 7.720387 48 H 5.887543 6.796171 4.133669 11.228743 6.766911 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435258 1.547756 0.000000 14 C 4.696515 2.529292 1.560513 0.000000 15 C 5.864838 3.896771 2.549708 1.529042 0.000000 16 C 5.366499 2.891821 2.504387 1.499503 2.477731 17 C 7.056058 4.643765 4.773402 3.903998 4.683936 18 C 6.702851 4.263110 4.240456 3.656938 4.326854 19 C 10.731105 8.839293 8.886174 8.882828 9.191962 20 C 7.543378 5.242818 5.252542 4.913266 5.438687 21 C 8.524917 6.305169 6.508585 6.130837 6.726973 22 C 9.479866 7.377959 7.568583 7.321303 7.830579 23 C 9.563674 7.550743 7.589123 7.509248 7.869111 24 C 8.702448 6.692938 6.547904 6.559344 6.807040 25 C 7.656873 5.492776 5.293706 5.201154 5.506828 26 C 3.283856 2.527462 1.516873 2.516005 3.004834 27 C 4.009364 3.634206 2.525313 3.555683 3.569900 28 C 4.590954 4.769948 3.793247 4.696682 4.574078 29 C 4.608505 5.105632 4.333819 5.071958 5.082033 30 C 3.983009 4.384619 3.832076 4.405814 4.702778 31 C 3.268679 3.082940 2.547132 3.132969 3.707940 32 H 3.122121 4.452053 5.122282 6.637692 7.567133 33 H 1.077275 2.825300 3.694087 4.707780 5.892539 34 H 4.689460 2.631037 1.919766 2.487342 3.018396 35 H 4.638911 2.755007 2.157771 1.089769 2.154320 36 H 7.922122 5.584516 5.823333 4.937120 5.689489 37 H 8.696118 6.479519 6.811950 6.305569 7.012093 38 H 10.303444 8.248531 8.534350 8.253702 8.807566 39 H 9.009629 7.140796 6.878910 7.027153 7.141876 40 H 7.118715 4.990403 4.561740 4.567498 4.733107 41 H 4.512782 3.891165 2.721138 3.781800 3.657691 42 H 5.431876 6.152617 5.413148 6.115407 6.038542 43 H 4.442783 5.043029 4.676267 5.094055 5.453806 44 H 2.643454 1.086488 2.182343 2.664883 4.135217 45 H 3.274626 1.087427 2.157134 2.844457 4.210685 46 H 6.176922 4.172754 2.770280 2.157229 1.088271 47 H 6.753313 4.687073 3.498906 2.164192 1.088442 48 H 5.815900 4.236140 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716354 6.598760 5.685022 0.000000 20 C 3.586374 2.530920 1.466134 4.218964 0.000000 21 C 4.713881 3.016264 2.496439 3.708751 1.398663 22 C 5.964401 4.393259 3.764004 2.446843 2.417047 23 C 6.305820 5.195844 4.257714 1.427314 2.791651 24 C 5.520822 4.937513 3.753230 2.447126 2.417365 25 C 4.140159 3.760332 2.478832 3.709946 1.398044 26 C 3.835226 6.192206 5.724858 10.265297 6.738288 27 C 4.829364 7.190212 6.534549 10.544232 7.369002 28 C 6.072514 8.468573 7.878823 11.887798 8.745116 29 C 6.522276 8.910685 8.509509 12.907533 9.521504 30 C 5.827669 8.132344 7.910470 12.688687 9.048795 31 C 4.498515 6.779375 6.559883 11.431724 7.715893 32 H 7.053442 8.487930 7.718825 10.087095 8.021655 33 H 5.477092 7.190432 7.022116 11.446121 8.014717 34 H 2.480551 4.225121 3.214560 7.094111 3.811798 35 H 2.117327 4.258733 4.326279 9.775144 5.691031 36 H 3.479096 1.076086 2.206897 6.598303 2.933660 37 H 4.824646 2.720402 2.721641 4.571084 2.155369 38 H 6.851591 5.052076 4.635123 2.666546 3.396761 39 H 6.157455 5.875087 4.619355 2.667642 3.397032 40 H 3.755260 4.030530 2.676093 4.581443 2.143879 41 H 4.850329 7.106890 6.274647 9.812475 6.928060 42 H 7.579574 9.970453 9.581590 13.930232 10.590083 43 H 6.472315 8.680229 8.600138 13.560181 9.809269 44 H 3.046098 4.663370 4.600715 9.539910 5.745607 45 H 2.628586 3.926675 3.452491 7.857390 4.313106 46 H 2.745295 4.784957 4.142607 8.473609 5.016061 47 H 2.699470 4.527511 4.395831 9.379266 5.559922 48 H 3.427649 5.714215 5.375815 10.151195 6.475857 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420826 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015840 9.055603 9.005370 7.893680 6.682484 27 C 8.709655 9.623452 9.377891 8.150411 7.057272 28 C 10.086575 11.005072 10.741867 9.496085 8.423456 29 C 10.820820 11.836208 11.701162 10.515100 9.365089 30 C 10.277858 11.387056 11.412433 10.324423 9.092497 31 C 8.921403 10.049847 10.130358 9.091854 7.832077 32 H 8.938141 9.501690 9.225491 8.337891 7.698423 33 H 8.978842 10.029892 10.219478 9.387403 8.259607 34 H 5.154802 6.032442 5.850376 4.711597 3.528590 35 H 6.801296 8.063396 8.378331 7.512411 6.140477 36 H 2.911338 4.235938 5.266800 5.286880 4.292111 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291219 9.093184 8.715195 7.431276 6.435700 42 H 11.895532 12.902304 12.741574 11.536100 10.405662 43 H 10.987081 12.146550 12.256952 11.219055 9.957258 44 H 6.704991 7.876254 8.210033 7.452306 6.204426 45 H 5.303691 6.351528 6.569711 5.802686 4.636733 46 H 6.366122 7.340973 7.213189 6.059903 4.840219 47 H 6.751259 7.895279 8.042130 7.079237 5.778793 48 H 7.782366 8.869591 8.853218 7.735919 6.466326 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153494 5.153239 5.736237 6.288595 6.283270 33 H 3.376250 4.281216 4.708305 4.423141 3.540931 34 H 3.182158 3.591081 4.972838 5.854703 5.615278 35 H 2.708243 3.937500 4.875662 4.947522 4.036204 36 H 7.235181 8.258839 9.530390 9.937291 9.110484 37 H 8.322787 9.153686 10.512771 11.132004 10.466624 38 H 10.034789 10.649487 12.031948 12.830877 12.333509 39 H 8.112792 8.187427 9.485095 10.598479 10.547770 40 H 5.856710 6.111257 7.459362 8.456302 8.279989 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895261 4.193144 5.171529 5.232062 4.259339 45 H 3.444131 4.433400 5.669315 6.125040 5.452245 46 H 3.359963 3.613394 4.718592 5.486201 5.324566 47 H 3.996694 4.612986 5.524559 5.913842 5.448511 48 H 2.664249 3.040055 3.796814 4.215799 3.950587 31 32 33 34 35 31 C 0.000000 32 H 5.739158 0.000000 33 H 2.919830 4.151888 0.000000 34 H 4.416840 5.368465 5.232428 0.000000 35 H 2.801574 7.009688 4.402313 3.495441 0.000000 36 H 7.760882 9.333967 8.027184 5.261105 5.198823 37 H 9.092246 9.379580 9.047722 5.700507 6.826216 38 H 10.981859 10.316979 10.832712 7.061378 8.935766 39 H 9.387643 8.350446 9.762100 4.972627 8.039952 40 H 7.076314 7.173731 7.733669 2.705577 5.586092 41 H 3.358089 5.071122 4.978645 3.152773 4.414232 42 H 3.376666 6.974603 5.196646 6.903842 5.945102 43 H 2.129151 6.963875 3.774057 6.532879 4.527394 44 H 2.968445 5.152022 2.547913 3.531929 2.452933 45 H 4.131425 4.675697 3.710340 2.390060 3.254263 46 H 4.352828 7.437196 6.381853 2.560858 3.053911 47 H 4.501099 8.582594 6.690343 3.847687 2.510264 48 H 3.199828 7.603741 5.766109 3.659107 2.478335 36 37 38 39 40 36 H 0.000000 37 H 2.267781 0.000000 38 H 4.688521 2.450507 0.000000 39 H 6.301474 4.942899 4.290058 0.000000 40 H 4.765339 4.284916 4.942020 2.467084 0.000000 41 H 8.180141 8.846361 10.142979 7.364171 5.437875 42 H 10.992451 12.210125 13.901718 11.580866 9.477858 43 H 9.605452 11.090999 13.059183 11.496317 9.191045 44 H 5.524103 6.711370 8.681662 7.993032 5.787256 45 H 4.824084 5.490479 7.199786 6.328415 4.282798 46 H 5.802473 6.807019 8.362279 6.283897 3.965604 47 H 5.430521 6.941632 8.820984 7.491726 5.123336 48 H 6.718698 8.074661 9.859151 7.989153 5.622538 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940913 2.518198 0.000000 44 H 4.652459 6.241536 4.711631 0.000000 45 H 4.477019 7.181935 6.118735 1.767684 0.000000 46 H 3.374899 6.438152 6.187994 4.650569 4.327996 47 H 4.723717 6.817598 6.074915 4.769185 4.904312 48 H 3.318257 5.105217 4.706137 4.427609 4.774976 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703858 0.0657104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190802277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792375217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3164 436. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 2 cycles NFock= 2 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 0.000000103 0.000003795 0.000001194 2 9 0.000002107 0.000003312 0.000001570 3 9 -0.000001557 -0.000001040 -0.000000538 4 8 -0.000000693 -0.000000839 -0.000000370 5 7 0.000003654 -0.000001094 0.000000657 6 7 0.000003188 -0.000002365 -0.000000339 7 7 0.000005450 -0.000001785 0.000000325 8 7 -0.000001125 0.000000879 -0.000000271 9 7 -0.000003179 -0.000005830 -0.000002572 10 6 0.000004287 -0.000003602 0.000000065 11 6 0.000004344 -0.000000524 0.000000688 12 6 0.000002181 0.000000471 0.000000592 13 6 0.000000289 0.000000624 0.000000386 14 6 -0.000000720 0.000002282 0.000000702 15 6 -0.000002651 0.000002546 0.000000287 16 6 -0.000000692 0.000002180 0.000000576 17 6 -0.000000590 0.000002604 0.000000735 18 6 -0.000001053 0.000000961 0.000000136 19 6 -0.000002702 -0.000004750 -0.000002017 20 6 -0.000001349 -0.000000540 -0.000000483 21 6 -0.000001000 -0.000000562 -0.000000122 22 6 -0.000001292 -0.000001964 -0.000000898 23 6 -0.000002368 -0.000003242 -0.000001609 24 6 -0.000002750 -0.000003308 -0.000001490 25 6 -0.000002066 -0.000002026 -0.000001098 26 6 0.000000531 0.000000706 0.000000419 27 6 -0.000000507 -0.000000219 -0.000000362 28 6 -0.000000512 -0.000000013 -0.000000124 29 6 0.000000567 0.000001164 0.000000516 30 6 0.000001385 0.000002458 0.000000812 31 6 0.000001205 0.000002215 0.000000991 32 1 0.000004654 -0.000004590 -0.000000549 33 1 0.000004797 0.000000832 0.000001190 34 1 -0.000000884 -0.000000786 -0.000000505 35 1 0.000000030 0.000003456 0.000001094 36 1 -0.000000225 0.000002989 0.000000955 37 1 -0.000000345 0.000000576 0.000000107 38 1 -0.000001098 -0.000001881 -0.000000861 39 1 -0.000003429 -0.000004375 -0.000002083 40 1 -0.000002641 -0.000001905 -0.000001179 41 1 -0.000001372 -0.000001225 -0.000000660 42 1 0.000000405 0.000001416 0.000000566 43 1 0.000002066 0.000003457 0.000001528 44 1 0.000002850 0.000001672 0.000001114 45 1 0.000002107 -0.000000008 0.000000368 46 1 -0.000003385 0.000001413 -0.000000250 47 1 -0.000003324 0.000003711 0.000000494 48 1 -0.000002694 0.000002752 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005830 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000057 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= -2.36D-11 DEPred=-5.21D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.01985096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 -0.00000 0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 0.00000 0.00000 2.56329 R4 2.53822 -0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 -0.00000 0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 -0.00000 0.00000 -0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54832 R8 2.53829 0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 0.00000 -0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 0.00000 0.00000 2.49029 R13 2.45888 -0.00000 0.00000 -0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 0.00000 0.00000 2.60080 R15 2.19059 -0.00000 0.00000 -0.00000 -0.00000 2.19059 R16 2.03585 0.00000 0.00000 0.00000 0.00000 2.03585 R17 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R18 2.92484 -0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 -0.00000 0.00000 -0.00000 -0.00000 2.05494 R21 2.94894 0.00000 0.00000 -0.00000 -0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88947 0.00000 0.00000 0.00000 0.00000 2.88947 R24 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 R25 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 0.00000 -0.00000 -0.00000 2.05653 R27 2.05686 -0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 0.00000 0.00000 2.58383 R30 2.03351 0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 0.00000 0.00000 0.00000 0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R34 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R37 2.64285 -0.00000 0.00000 -0.00000 -0.00000 2.64285 R38 2.04125 -0.00000 0.00000 -0.00000 -0.00000 2.04125 R39 2.64050 -0.00000 0.00000 -0.00000 -0.00000 2.64050 R40 2.61234 -0.00000 0.00000 0.00000 0.00000 2.61234 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04031 0.00000 0.00000 -0.00000 -0.00000 2.04031 R43 2.62861 0.00000 0.00000 0.00000 0.00000 2.62861 R44 2.62649 0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 -0.00000 0.00000 -0.00000 -0.00000 2.61252 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61203 -0.00000 0.00000 -0.00000 -0.00000 2.61203 R48 2.62277 0.00000 0.00000 -0.00000 -0.00000 2.62277 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60839 0.00000 0.00000 0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 0.00000 0.00000 1.56183 A2 1.85655 0.00000 0.00000 -0.00000 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0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D104 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D105 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D107 -3.11813 -0.00000 0.00000 -0.00000 -0.00000 -3.11814 D108 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D109 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D110 -0.00105 0.00000 0.00000 -0.00000 -0.00000 -0.00105 D111 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D112 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 0.00000 0.00000 0.00463 D116 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 0.00000 0.00000 0.00000 0.00000 3.12191 D122 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D123 -0.01638 0.00000 0.00000 0.00000 0.00000 -0.01638 D124 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.187012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901580 8.100654 6.703102 2 9 0 -1.707126 11.025997 3.033215 3 9 0 2.316885 9.183271 -0.078981 4 8 0 1.179261 8.317517 4.484303 5 7 0 1.080595 11.284201 4.983506 6 7 0 2.361992 11.070261 5.345092 7 7 0 2.167777 13.017898 4.215786 8 7 0 -0.478479 7.325603 6.511442 9 7 0 3.572298 4.011982 12.032611 10 6 0 2.969836 12.136975 4.863557 11 6 0 0.986163 12.441969 4.309074 12 6 0 0.046459 10.312755 5.238652 13 6 0 0.063907 9.133624 4.236207 14 6 0 -1.255970 8.316078 4.393502 15 6 0 -1.256787 7.085944 3.485350 16 6 0 -1.425142 7.892688 5.822008 17 6 0 -2.169927 7.374426 8.070345 18 6 0 -0.876128 7.028275 7.795044 19 6 0 2.818165 4.523578 11.316148 20 6 0 0.069862 6.386680 8.713199 21 6 0 -0.204483 6.282009 10.080692 22 6 0 0.690273 5.670383 10.936739 23 6 0 1.888765 5.153218 10.434676 24 6 0 2.176295 5.255988 9.071153 25 6 0 1.271790 5.867327 8.223130 26 6 0 0.189269 9.631601 2.808900 27 6 0 1.219457 9.178800 1.991242 28 6 0 1.313079 9.636221 0.689985 29 6 0 0.414734 10.538079 0.151307 30 6 0 -0.614913 11.000286 0.959077 31 6 0 -0.705581 10.541020 2.257570 32 1 0 4.028957 12.287395 4.991096 33 1 0 0.050773 12.814653 3.926095 34 1 0 1.005180 7.864176 5.326166 35 1 0 -2.084651 8.969957 4.122711 36 1 0 -2.727103 7.230688 8.979660 37 1 0 -1.118530 6.693032 10.485060 38 1 0 0.472145 5.595878 11.992039 39 1 0 3.102256 4.855799 8.684564 40 1 0 1.487748 5.941881 7.167893 41 1 0 1.940011 8.476294 2.378051 42 1 0 0.523885 10.870683 -0.869986 43 1 0 -1.342553 11.711163 0.596752 44 1 0 -0.908150 10.830483 5.204915 45 1 0 0.196313 9.918712 6.241035 46 1 0 -0.403660 6.452333 3.719962 47 1 0 -2.170111 6.510817 3.625969 48 1 0 -1.192612 7.383759 2.440337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842770 0.000000 3 F 8.625607 5.410552 0.000000 4 O 4.650093 4.215774 4.781974 0.000000 5 N 5.380492 3.411992 5.618816 3.010008 0.000000 6 N 6.194186 4.680220 5.743112 3.117276 1.348515 7 N 7.487616 4.514534 5.759481 4.810701 2.185650 8 N 2.551246 5.224993 7.395854 2.800230 4.520596 9 N 9.329094 12.572106 13.229095 9.013391 10.429939 10 C 7.358623 5.143773 5.794773 4.235357 2.076258 11 C 6.300233 3.299485 5.625385 4.132686 1.343207 12 C 3.965972 2.906497 5.891332 2.415214 1.441611 13 C 3.993333 2.857416 4.868185 1.404135 2.493409 14 C 2.844062 3.065548 5.789683 2.436924 3.823270 15 C 3.753520 3.991396 5.465745 2.906718 5.033208 16 C 1.731890 4.204106 7.105635 2.958522 4.299321 17 C 1.712331 6.238656 9.477073 4.996617 5.948177 18 C 2.538659 6.272746 8.765820 4.104604 5.463187 19 C 8.172586 11.461531 12.321242 7.984616 9.424836 20 C 3.975886 7.546070 9.495918 4.779379 6.238421 21 C 4.689341 8.627299 10.862485 6.113723 7.256352 22 C 6.060636 9.843567 11.676143 6.991449 8.191964 23 C 6.749772 10.109480 11.267724 6.776660 8.243624 24 C 6.283678 9.210356 9.958326 5.604126 7.365376 25 C 4.971444 7.900699 9.000709 4.471110 6.314605 26 C 5.202110 2.364524 3.614915 2.348164 2.873058 27 C 6.351926 3.614241 2.343116 2.637949 3.661371 28 C 7.501926 4.067412 1.343168 4.019170 4.604803 29 C 7.737247 3.611890 2.346640 4.928514 4.934594 30 C 6.828656 2.344279 3.602019 4.779490 4.376230 31 C 5.526350 1.356437 4.054412 3.668096 3.342674 32 H 8.275996 6.190886 6.186473 4.912996 3.114369 33 H 6.216907 2.662092 5.861982 4.670044 2.126249 34 H 4.149054 4.755138 5.716310 0.971883 3.437975 35 H 2.842794 2.357292 6.088780 3.348067 4.014408 36 H 2.443358 7.127758 10.550516 6.053852 6.848268 37 H 4.411788 8.640082 11.384302 6.627811 7.495470 38 H 6.754908 10.700277 12.727214 8.017072 9.046920 39 H 7.106429 9.650868 9.805281 5.772660 7.688257 40 H 4.913505 7.290474 7.981933 3.597286 5.785992 41 H 6.502936 4.497981 2.584349 2.245049 3.925727 42 H 8.761195 4.498502 2.586097 5.967963 5.894430 43 H 7.263184 2.557092 4.498704 5.743642 5.029667 44 H 3.697336 2.322255 6.405756 3.345379 2.051825 45 H 3.621572 3.890921 6.706736 2.572182 2.056184 46 H 4.225600 4.805106 5.412149 2.562961 5.210230 47 H 3.539969 4.577396 6.403265 3.901179 5.932553 48 H 4.648191 3.725872 4.679934 3.267335 5.181565 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842634 6.683930 0.000000 9 N 9.798318 12.007578 7.607377 0.000000 10 C 1.318799 1.356072 6.144567 10.852364 0.000000 11 C 2.201777 1.317803 5.759583 11.722022 2.082169 12 C 2.438614 3.586648 3.289168 9.914089 3.466210 13 C 3.203339 4.417496 2.956317 9.966139 4.225886 14 C 4.645503 5.818998 2.463981 10.009665 5.716437 15 C 5.694645 6.888341 3.133757 10.287127 6.728797 16 C 4.966569 6.461950 1.301182 8.865995 6.184532 17 C 6.451704 8.094571 2.300774 7.744593 7.706006 18 C 5.729340 7.612622 1.376286 6.844230 7.034477 19 C 8.872467 11.090159 6.465633 1.159209 9.981120 20 C 6.207571 8.282573 2.455604 5.378172 7.503032 21 C 7.206945 9.241046 3.728768 4.819448 8.460226 22 C 7.951090 10.066786 4.867133 3.501042 9.159517 23 C 7.819156 10.030235 5.070983 2.586522 8.998830 24 C 6.908240 9.155430 4.228859 3.502372 8.104416 25 C 6.045012 8.245742 2.849542 4.821491 7.312905 26 C 3.636309 4.166633 4.412746 11.318208 4.269669 27 C 4.016381 4.537243 5.171994 11.535205 4.479377 28 C 4.982641 4.959588 6.514444 12.860454 5.139778 29 C 5.572292 5.073721 7.181166 13.918532 5.593775 30 C 5.301319 4.735005 6.659629 13.747446 5.421020 31 C 4.384392 4.269159 5.337218 12.509196 4.779847 32 H 2.094159 2.144465 6.873704 10.875382 1.077325 33 H 3.224622 2.146377 6.090467 12.474123 3.139906 34 H 3.481419 5.398651 1.973874 8.148981 4.725537 35 H 5.067359 5.871766 3.315075 10.915544 6.010549 36 H 7.338344 8.952438 3.340273 7.704741 8.571411 37 H 7.595619 9.492499 4.074242 5.620215 8.829074 38 H 8.816025 10.882630 5.825168 3.481569 9.991980 39 H 7.093631 9.352170 4.862515 3.484592 8.223938 40 H 5.512458 7.697233 2.492321 5.633413 6.773902 41 H 3.963592 4.904621 4.925251 10.761272 4.543002 42 H 6.484263 5.760034 8.249715 14.926876 6.360794 43 H 6.056496 5.208395 7.413725 14.635983 6.081417 44 H 3.281915 3.901856 3.765077 10.638787 4.106363 45 H 2.611310 4.194431 2.693080 8.934712 3.809274 46 H 5.622734 7.068576 2.925843 9.532244 6.708461 47 H 6.654613 7.842656 3.442594 10.482894 7.720384 48 H 5.887538 6.796172 4.133674 11.228756 6.766907 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435261 1.547757 0.000000 14 C 4.696517 2.529292 1.560513 0.000000 15 C 5.864840 3.896771 2.549708 1.529042 0.000000 16 C 5.366500 2.891823 2.504387 1.499503 2.477731 17 C 7.056066 4.643773 4.773406 3.903998 4.683933 18 C 6.702850 4.263111 4.240457 3.656939 4.326857 19 C 10.731088 8.839281 8.886170 8.882830 9.191973 20 C 7.543372 5.242813 5.252541 4.913267 5.438693 21 C 8.524924 6.305175 6.508590 6.130839 6.726975 22 C 9.479867 7.377961 7.568585 7.321305 7.830585 23 C 9.563660 7.550733 7.589120 7.509249 7.869121 24 C 8.702421 6.692918 6.547895 6.559345 6.807054 25 C 7.656850 5.492757 5.293697 5.201155 5.506841 26 C 3.283860 2.527462 1.516873 2.516005 3.004834 27 C 4.009369 3.634205 2.525313 3.555683 3.569900 28 C 4.590958 4.769947 3.793247 4.696683 4.574077 29 C 4.608509 5.105632 4.333819 5.071958 5.082033 30 C 3.983011 4.384618 3.832076 4.405815 4.702778 31 C 3.268681 3.082940 2.547132 3.132969 3.707939 32 H 3.122121 4.452053 5.122279 6.637690 7.567129 33 H 1.077275 2.825300 3.694092 4.707783 5.892543 34 H 4.689460 2.631035 1.919766 2.487343 3.018401 35 H 4.638912 2.755006 2.157770 1.089770 2.154319 36 H 7.922132 5.584526 5.823337 4.937120 5.689484 37 H 8.696138 6.479536 6.811960 6.305572 7.012092 38 H 10.303452 8.248537 8.534355 8.253704 8.807569 39 H 9.009592 7.140768 6.878897 7.027153 7.141893 40 H 7.118679 4.990373 4.561724 4.567499 4.733125 41 H 4.512788 3.891165 2.721138 3.781800 3.657691 42 H 5.431879 6.152616 5.413148 6.115407 6.038542 43 H 4.442784 5.043028 4.676267 5.094056 5.453806 44 H 2.643453 1.086488 2.182343 2.664883 4.135217 45 H 3.274624 1.087427 2.157135 2.844458 4.210686 46 H 6.176925 4.172755 2.770279 2.157229 1.088271 47 H 6.753315 4.687074 3.498906 2.164192 1.088442 48 H 5.815903 4.236139 2.804642 2.165199 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367307 0.000000 19 C 7.716355 6.598760 5.685023 0.000000 20 C 3.586375 2.530921 1.466135 4.218965 0.000000 21 C 4.713882 3.016263 2.496439 3.708751 1.398663 22 C 5.964402 4.393259 3.764005 2.446842 2.417047 23 C 6.305821 5.195845 4.257714 1.427314 2.791651 24 C 5.520822 4.937514 3.753231 2.447126 2.417365 25 C 4.140160 3.760334 2.478833 3.709946 1.398044 26 C 3.835227 6.192209 5.724859 10.265294 6.738288 27 C 4.829364 7.190214 6.534550 10.544232 7.369003 28 C 6.072514 8.468575 7.878824 11.887798 8.745117 29 C 6.522277 8.910687 8.509510 12.907532 9.521505 30 C 5.827670 8.132347 7.910471 12.688684 9.048795 31 C 4.498516 6.779379 6.559884 11.431720 7.715892 32 H 7.053443 8.487945 7.718829 10.087079 8.021653 33 H 5.477093 7.190437 7.022114 11.446103 8.014710 34 H 2.480552 4.225124 3.214562 7.094110 3.811798 35 H 2.117326 4.258733 4.326278 9.775144 5.691031 36 H 3.479096 1.076086 2.206898 6.598305 2.933661 37 H 4.824648 2.720401 2.721641 4.571084 2.155370 38 H 6.851592 5.052075 4.635123 2.666546 3.396762 39 H 6.157456 5.875089 4.619355 2.667642 3.397032 40 H 3.755261 4.030533 2.676094 4.581443 2.143879 41 H 4.850329 7.106892 6.274648 9.812477 6.928062 42 H 7.579575 9.970455 9.581591 13.930231 10.590083 43 H 6.472316 8.680232 8.600139 13.560177 9.809268 44 H 3.046100 4.663379 4.600715 9.539897 5.745602 45 H 2.628588 3.926686 3.452492 7.857376 4.313101 46 H 2.745296 4.784954 4.142611 8.473624 5.016069 47 H 2.699470 4.527505 4.395833 9.379280 5.559929 48 H 3.427649 5.714212 5.375817 10.151206 6.475863 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782084 2.420825 1.397294 0.000000 25 C 2.408709 2.782197 2.404484 1.382391 0.000000 26 C 8.015845 9.055607 9.005368 7.893673 6.682477 27 C 8.709661 9.623457 9.377892 8.150406 7.057267 28 C 10.086580 11.005076 10.741868 9.496081 8.423452 29 C 10.820825 11.836212 11.701161 10.515095 9.365084 30 C 10.277862 11.387059 11.412431 10.324416 9.092491 31 C 8.921407 10.049849 10.130355 9.091847 7.832069 32 H 8.938158 9.501701 9.225479 8.337860 7.698395 33 H 8.978845 10.029889 10.219463 9.387379 8.259585 34 H 5.154809 6.032447 5.850375 4.711590 3.528582 35 H 6.801296 8.063396 8.378331 7.512410 6.140476 36 H 2.911336 4.235938 5.266801 5.286883 4.292114 37 H 1.080711 2.126404 3.378963 3.862655 3.392896 38 H 2.140525 1.080181 2.151311 3.398710 3.862356 39 H 3.862353 3.399044 2.150328 1.080280 2.141662 40 H 3.385813 3.861849 3.384476 2.137041 1.079686 41 H 8.291225 9.093190 8.715197 7.431272 6.435696 42 H 11.895537 12.902308 12.741573 11.536096 10.405657 43 H 10.987085 12.146552 12.256949 11.219048 9.957251 44 H 6.704995 7.876254 8.210022 7.452287 6.204408 45 H 5.303698 6.351530 6.569699 5.802662 4.636710 46 H 6.366127 7.340981 7.213203 6.059922 4.840237 47 H 6.751260 7.895283 8.042142 7.079257 5.778812 48 H 7.782369 8.869597 8.853228 7.735933 6.466339 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398493 1.382486 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377022 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153487 5.153229 5.736224 6.288582 6.283259 33 H 3.376259 4.281227 4.708317 4.423152 3.540941 34 H 3.182158 3.591082 4.972838 5.854703 5.615279 35 H 2.708244 3.937500 4.875663 4.947523 4.036205 36 H 7.235184 8.258842 9.530392 9.937293 9.110487 37 H 8.322797 9.153697 10.512781 11.132014 10.466633 38 H 10.034795 10.649495 12.031956 12.830884 12.333514 39 H 8.112781 8.187419 9.485087 10.598470 10.547759 40 H 5.856697 6.111246 7.459353 8.456292 8.279978 41 H 2.141369 1.078115 2.141971 3.396442 3.861561 42 H 3.896344 3.396015 2.140149 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079855 44 H 2.895261 4.193144 5.171528 5.232062 4.259338 45 H 3.444131 4.433400 5.669314 6.125040 5.452245 46 H 3.359961 3.613392 4.718590 5.486200 5.324565 47 H 3.996694 4.612986 5.524559 5.913843 5.448512 48 H 2.664249 3.040055 3.796815 4.215798 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739150 0.000000 33 H 2.919838 4.151888 0.000000 34 H 4.416840 5.368461 5.232429 0.000000 35 H 2.801575 7.009685 4.402315 3.495442 0.000000 36 H 7.760885 9.333985 8.027190 5.261109 5.198822 37 H 9.092256 9.379614 9.047736 5.700518 6.826218 38 H 10.981864 10.317001 10.832715 7.061385 8.935767 39 H 9.387631 8.350395 9.762066 4.972615 8.039951 40 H 7.076301 7.173684 7.733637 2.705558 5.586091 41 H 3.358089 5.071113 4.978656 3.152773 4.414232 42 H 3.376667 6.974589 5.196657 6.903842 5.945103 43 H 2.129151 6.963865 3.774065 6.532880 4.527395 44 H 2.968445 5.152022 2.547910 3.531927 2.452932 45 H 4.131425 4.675699 3.710337 2.390057 3.254264 46 H 4.352827 7.437192 6.381858 2.560863 3.053911 47 H 4.501099 8.582591 6.690347 3.847690 2.510264 48 H 3.199828 7.603735 5.766115 3.659111 2.478334 36 37 38 39 40 36 H 0.000000 37 H 2.267776 0.000000 38 H 4.688520 2.450506 0.000000 39 H 6.301477 4.942899 4.290058 0.000000 40 H 4.765343 4.284917 4.942020 2.467084 0.000000 41 H 8.180143 8.846371 10.142987 7.364164 5.437865 42 H 10.992453 12.210134 13.901724 11.580858 9.477849 43 H 9.605456 11.091008 13.059188 11.496306 9.191034 44 H 5.524112 6.711385 8.681667 7.993007 5.787230 45 H 4.824097 5.490498 7.199793 6.328383 4.282763 46 H 5.802470 6.807020 8.362285 6.283919 3.965628 47 H 5.430513 6.941625 8.820984 7.491751 5.123363 48 H 6.718693 8.074661 9.859155 7.989170 5.622554 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652460 6.241536 4.711631 0.000000 45 H 4.477019 7.181934 6.118735 1.767684 0.000000 46 H 3.374898 6.438150 6.187993 4.650569 4.327998 47 H 4.723717 6.817599 6.074916 4.769185 4.904313 48 H 3.318258 5.105217 4.706136 4.427608 4.774977 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768457 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390416 0.0703859 0.0657103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3191284305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792857252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= 0.000004 -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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 1382. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 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 -0.000000114 0.000003957 0.000001283 2 9 0.000002345 0.000003198 0.000001407 3 9 -0.000001355 -0.000001130 -0.000000691 4 8 -0.000000605 -0.000000826 -0.000000390 5 7 0.000002982 -0.000000690 0.000000452 6 7 0.000003235 -0.000002738 -0.000000167 7 7 0.000005019 -0.000002224 0.000000572 8 7 -0.000000992 0.000000651 0.000000263 9 7 -0.000003021 -0.000005951 -0.000002443 10 6 0.000004510 -0.000002863 -0.000000249 11 6 0.000004851 -0.000000680 0.000000560 12 6 0.000002291 0.000000504 0.000000595 13 6 0.000000234 0.000000676 0.000000241 14 6 -0.000000618 0.000002402 0.000000499 15 6 -0.000002704 0.000002559 0.000000247 16 6 -0.000000818 0.000002114 0.000000587 17 6 -0.000000281 0.000002462 0.000000691 18 6 -0.000000902 0.000000959 0.000000100 19 6 -0.000002876 -0.000004621 -0.000002153 20 6 -0.000001488 -0.000000481 -0.000000387 21 6 -0.000000983 -0.000000451 -0.000000542 22 6 -0.000001572 -0.000001804 -0.000000897 23 6 -0.000002164 -0.000003388 -0.000001414 24 6 -0.000002738 -0.000003300 -0.000001736 25 6 -0.000002404 -0.000001899 -0.000001089 26 6 0.000000197 0.000001030 0.000000258 27 6 -0.000000648 -0.000000258 0.000000008 28 6 -0.000000430 -0.000000030 -0.000000255 29 6 0.000000276 0.000001394 0.000000516 30 6 0.000001259 0.000002355 0.000001303 31 6 0.000001300 0.000002164 0.000000825 32 1 0.000004641 -0.000004652 -0.000000498 33 1 0.000005013 0.000000748 0.000001301 34 1 -0.000000941 -0.000000844 -0.000000433 35 1 0.000000031 0.000003439 0.000001102 36 1 -0.000000201 0.000002997 0.000000882 37 1 -0.000000234 0.000000546 0.000000108 38 1 -0.000001085 -0.000001878 -0.000000776 39 1 -0.000003355 -0.000004435 -0.000002105 40 1 -0.000002614 -0.000001953 -0.000001122 41 1 -0.000001288 -0.000001276 -0.000000643 42 1 0.000000454 0.000001408 0.000000491 43 1 0.000002143 0.000003389 0.000001525 44 1 0.000002882 0.000001642 0.000001121 45 1 0.000002113 -0.000000072 0.000000463 46 1 -0.000003343 0.000001397 -0.000000228 47 1 -0.000003323 0.000003717 0.000000509 48 1 -0.000002681 0.000002736 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000002043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000063 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= 5.37D-11 DEPred=-3.19D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.49655504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74383050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 0.00000 0.00000 -0.00000 -0.00000 3.27280 R2 3.23584 0.00000 0.00000 0.00000 0.00000 3.23584 R3 2.56329 -0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 -0.00000 -0.00000 2.53822 R5 2.65343 0.00000 0.00000 0.00000 0.00000 2.65343 R6 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 R7 2.54832 0.00000 0.00000 0.00000 0.00000 2.54832 R8 2.53829 -0.00000 0.00000 0.00000 0.00000 2.53829 R9 2.72425 -0.00000 0.00000 -0.00000 -0.00000 2.72425 R10 2.49217 0.00000 0.00000 0.00000 0.00000 2.49217 R11 2.56260 -0.00000 0.00000 -0.00000 -0.00000 2.56260 R12 2.49029 -0.00000 0.00000 -0.00000 -0.00000 2.49029 R13 2.45888 0.00000 0.00000 0.00000 0.00000 2.45888 R14 2.60080 -0.00000 0.00000 -0.00000 -0.00000 2.60080 R15 2.19059 0.00000 0.00000 0.00000 0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 R18 2.92484 0.00000 0.00000 -0.00000 -0.00000 2.92484 R19 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R20 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R21 2.94894 -0.00000 0.00000 0.00000 0.00000 2.94894 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88947 0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 0.00000 0.00000 0.00000 0.00000 2.83365 R25 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R26 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R27 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05686 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58383 -0.00000 0.00000 -0.00000 -0.00000 2.58383 R30 2.03351 -0.00000 0.00000 0.00000 0.00000 2.03351 R31 2.77059 -0.00000 0.00000 -0.00000 -0.00000 2.77059 R32 2.69723 -0.00000 0.00000 -0.00000 -0.00000 2.69723 R33 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R34 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R35 2.60994 -0.00000 0.00000 -0.00000 -0.00000 2.60994 R36 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R37 2.64285 0.00000 0.00000 0.00000 0.00000 2.64285 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04125 R39 2.64050 0.00000 0.00000 0.00000 0.00000 2.64050 R40 2.61234 -0.00000 0.00000 -0.00000 -0.00000 2.61234 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04031 -0.00000 0.00000 0.00000 0.00000 2.04031 R43 2.62861 -0.00000 0.00000 -0.00000 -0.00000 2.62861 R44 2.62649 -0.00000 0.00000 0.00000 0.00000 2.62649 R45 2.61252 0.00000 0.00000 0.00000 0.00000 2.61252 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61203 0.00000 0.00000 0.00000 0.00000 2.61203 R48 2.62277 0.00000 0.00000 0.00000 0.00000 2.62277 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60839 -0.00000 0.00000 -0.00000 -0.00000 2.60839 R51 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 A1 1.56183 -0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85655 -0.00000 0.00000 0.00000 0.00000 1.85656 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91578 A4 2.12619 0.00000 0.00000 0.00000 0.00000 2.12619 A5 2.23860 0.00000 0.00000 0.00000 0.00000 2.23860 A6 1.78415 -0.00000 0.00000 0.00000 0.00000 1.78415 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95855 A9 2.01225 -0.00000 0.00000 -0.00000 -0.00000 2.01225 A10 2.12096 0.00000 0.00000 -0.00000 -0.00000 2.12096 A11 2.14995 0.00000 0.00000 0.00000 0.00000 2.14995 A12 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A13 2.13855 -0.00000 0.00000 0.00000 0.00000 2.13855 A14 2.21705 -0.00000 0.00000 -0.00000 -0.00000 2.21705 A15 1.97214 0.00000 0.00000 -0.00000 -0.00000 1.97214 A16 1.87934 -0.00000 0.00000 0.00000 0.00000 1.87934 A17 1.88438 0.00000 0.00000 -0.00000 -0.00000 1.88438 A18 1.93138 -0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.89590 0.00000 0.00000 -0.00000 -0.00000 1.89590 A20 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A21 1.91485 0.00000 0.00000 -0.00000 -0.00000 1.91485 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86650 0.00000 0.00000 0.00000 0.00000 1.86650 A24 1.90107 -0.00000 0.00000 -0.00000 -0.00000 1.90107 A25 1.93934 0.00000 0.00000 0.00000 0.00000 1.93935 A26 1.91424 0.00000 0.00000 -0.00000 -0.00000 1.91424 A27 1.94128 0.00000 0.00000 -0.00000 -0.00000 1.94128 A28 1.91704 -0.00000 0.00000 -0.00000 -0.00000 1.91704 A29 1.87944 -0.00000 0.00000 0.00000 0.00000 1.87944 A30 1.91622 -0.00000 0.00000 0.00000 0.00000 1.91622 A31 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A32 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A33 1.91765 -0.00000 0.00000 -0.00000 -0.00000 1.91765 A34 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A35 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89657 -0.00000 0.00000 -0.00000 -0.00000 1.89657 A38 1.89449 0.00000 0.00000 0.00000 0.00000 1.89449 A39 1.98559 0.00000 0.00000 0.00000 0.00000 1.98559 A40 2.14949 0.00000 0.00000 0.00001 0.00001 2.14950 A41 2.14807 -0.00000 0.00000 -0.00001 -0.00001 2.14806 A42 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92934 A43 2.10614 -0.00000 0.00000 0.00000 0.00000 2.10614 A44 2.24756 -0.00000 0.00000 -0.00000 -0.00000 2.24755 A45 1.98941 0.00000 0.00000 0.00000 0.00000 1.98941 A46 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A47 2.20835 -0.00000 0.00000 0.00000 0.00000 2.20835 A48 2.11586 -0.00000 0.00000 0.00000 0.00000 2.11586 A49 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A50 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A51 2.10839 0.00000 0.00000 -0.00000 -0.00000 2.10839 A52 2.09817 0.00000 0.00000 -0.00000 -0.00000 2.09817 A53 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A54 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A55 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A56 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A59 2.09377 -0.00000 0.00000 0.00000 0.00000 2.09377 A60 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A61 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A62 2.10033 0.00000 0.00000 0.00000 0.00000 2.10033 A63 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10803 A64 2.08164 0.00000 0.00000 -0.00000 -0.00000 2.08164 A65 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A66 2.10302 0.00000 0.00000 -0.00000 -0.00000 2.10302 A67 2.13513 -0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04502 0.00000 0.00000 -0.00000 -0.00000 2.04502 A69 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A72 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 A73 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 A74 2.13968 -0.00000 0.00000 -0.00000 -0.00000 2.13968 A75 2.06307 -0.00000 0.00000 0.00000 0.00000 2.06307 A76 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A77 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A78 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A79 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 A80 2.08337 -0.00000 0.00000 0.00000 0.00000 2.08337 A81 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A82 2.05723 -0.00000 0.00000 -0.00000 -0.00000 2.05723 A83 2.15146 0.00000 0.00000 0.00000 0.00000 2.15146 A84 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D2 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D3 0.00541 -0.00000 0.00000 0.00000 0.00000 0.00542 D4 -3.11932 0.00000 0.00000 0.00001 0.00001 -3.11931 D5 1.22897 -0.00000 0.00000 0.00002 0.00002 1.22899 D6 -0.86700 0.00000 0.00000 0.00002 0.00002 -0.86697 D7 -2.94916 0.00000 0.00000 0.00002 0.00002 -2.94913 D8 0.00639 0.00000 0.00000 0.00001 0.00001 0.00639 D9 3.07642 0.00000 0.00000 0.00000 0.00000 3.07642 D10 -0.00826 -0.00000 0.00000 -0.00001 -0.00001 -0.00826 D11 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13801 D12 -3.07240 -0.00000 0.00000 -0.00000 -0.00000 -3.07240 D13 0.08103 0.00000 0.00000 0.00001 0.00001 0.08103 D14 -1.35970 -0.00000 0.00000 -0.00003 -0.00003 -1.35972 D15 2.78519 -0.00000 0.00000 -0.00003 -0.00003 2.78516 D16 0.73746 -0.00000 0.00000 -0.00003 -0.00003 0.73743 D17 1.69610 -0.00000 0.00000 -0.00003 -0.00003 1.69606 D18 -0.44220 -0.00000 0.00000 -0.00004 -0.00004 -0.44224 D19 -2.48993 -0.00000 0.00000 -0.00004 -0.00004 -2.48997 D20 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D21 3.13070 -0.00000 0.00000 -0.00000 -0.00000 3.13070 D22 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D23 -3.13526 -0.00000 0.00000 -0.00000 -0.00000 -3.13526 D24 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D25 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D26 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00595 D27 -3.13910 -0.00000 0.00000 -0.00001 -0.00001 -3.13911 D28 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D29 -3.13940 -0.00000 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3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D85 0.00472 -0.00000 0.00000 0.00000 0.00000 0.00472 D86 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D87 -3.12249 -0.00000 0.00000 0.00000 0.00000 -3.12248 D88 0.01157 0.00000 0.00000 0.00000 0.00000 0.01157 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D91 0.00448 0.00000 0.00000 0.00000 0.00000 0.00448 D92 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00272 0.00000 0.00000 -0.00000 -0.00000 0.00272 D95 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D96 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D97 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.01088 -0.00000 0.00000 -0.00000 -0.00000 -0.01088 D103 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D104 3.13642 -0.00000 0.00000 0.00000 0.00000 3.13642 D105 0.02928 -0.00000 0.00000 0.00000 0.00000 0.02928 D106 -3.13403 -0.00000 0.00000 0.00000 0.00000 -3.13403 D107 -3.11814 -0.00000 0.00000 0.00000 0.00000 -3.11813 D108 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D109 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D110 -0.00105 -0.00000 0.00000 0.00000 0.00000 -0.00105 D111 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D112 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D115 0.00463 -0.00000 0.00000 -0.00000 -0.00000 0.00463 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00491 0.00000 0.00000 0.00000 0.00000 -0.00491 D118 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D119 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 -0.00000 3.12191 D122 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D123 -0.01638 -0.00000 0.00000 -0.00000 -0.00000 -0.01639 D124 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13645 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.486118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100722 6.703129 2 9 0 -1.707149 11.025970 3.033183 3 9 0 2.316921 9.183275 -0.078956 4 8 0 1.179272 8.317557 4.484329 5 7 0 1.080558 11.284234 4.983510 6 7 0 2.361946 11.070326 5.345148 7 7 0 2.167741 13.017925 4.215777 8 7 0 -0.478477 7.325596 6.511441 9 7 0 3.572279 4.011887 12.032566 10 6 0 2.969790 12.137037 4.863605 11 6 0 0.986135 12.441979 4.309035 12 6 0 0.046429 10.312781 5.238647 13 6 0 0.063906 9.133640 4.236214 14 6 0 -1.255960 8.316075 4.393504 15 6 0 -1.256746 7.085931 3.485367 16 6 0 -1.425135 7.892699 5.822015 17 6 0 -2.169901 7.374485 8.070368 18 6 0 -0.876116 7.028294 7.795052 19 6 0 2.818151 4.523504 11.316114 20 6 0 0.069868 6.386678 8.713198 21 6 0 -0.204436 6.282072 10.080703 22 6 0 0.690313 5.670422 10.936740 23 6 0 1.888757 5.153169 10.434653 24 6 0 2.176247 5.255876 9.071116 25 6 0 1.271749 5.867238 8.223104 26 6 0 0.189272 9.631604 2.808902 27 6 0 1.219476 9.178811 1.991259 28 6 0 1.313101 9.636217 0.689996 29 6 0 0.414745 10.538054 0.151300 30 6 0 -0.614916 11.000253 0.959055 31 6 0 -0.705589 10.541000 2.257553 32 1 0 4.028904 12.287478 4.991180 33 1 0 0.050753 12.814637 3.926011 34 1 0 1.005183 7.864204 5.326185 35 1 0 -2.084649 8.969937 4.122698 36 1 0 -2.727069 7.230766 8.979692 37 1 0 -1.118445 6.693165 10.485087 38 1 0 0.472217 5.595967 11.992051 39 1 0 3.102172 4.855619 8.684510 40 1 0 1.487673 5.941744 7.167856 41 1 0 1.940038 8.476322 2.378083 42 1 0 0.523900 10.870648 -0.869997 43 1 0 -1.342566 11.711113 0.596716 44 1 0 -0.908185 10.830496 5.204892 45 1 0 0.196273 9.918748 6.241036 46 1 0 -0.403611 6.452336 3.719998 47 1 0 -2.170062 6.510791 3.625982 48 1 0 -1.192561 7.383733 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380432 3.412006 5.618824 3.010000 0.000000 6 N 6.194116 4.680243 5.743161 3.117284 1.348515 7 N 7.487560 4.514552 5.759473 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520617 9 N 9.329093 12.572136 13.229065 9.013387 10.430000 10 C 7.358557 5.143800 5.794813 4.235355 2.076258 11 C 6.300184 3.299493 5.625354 4.132661 1.343207 12 C 3.965918 2.906500 5.891335 2.415212 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493408 14 C 2.844067 3.065547 5.789682 2.436926 3.823270 15 C 3.753556 3.991396 5.465743 2.906719 5.033207 16 C 1.731890 4.204105 7.105633 2.958521 4.299314 17 C 1.712331 6.238647 9.477066 4.996601 5.948136 18 C 2.538659 6.272752 8.765810 4.104595 5.463183 19 C 8.172584 11.461559 12.321214 7.984613 9.424892 20 C 3.975885 7.546084 9.495903 4.779372 6.238439 21 C 4.689343 8.627297 10.862454 6.113694 7.256323 22 C 6.060637 9.843573 11.676110 6.991424 8.191955 23 C 6.749771 10.109505 11.267699 6.776656 8.243671 24 C 6.283674 9.210395 9.958317 5.604147 7.365471 25 C 4.971440 7.900736 9.000705 4.471135 6.314695 26 C 5.202096 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661376 28 C 7.501921 4.067413 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934607 30 C 6.828643 2.344278 3.602020 4.779490 4.376244 31 C 5.526333 1.356437 4.054412 3.668097 3.342687 32 H 8.275924 6.190917 6.186537 4.913000 3.114370 33 H 6.216871 2.662083 5.861917 4.670011 2.126249 34 H 4.149035 4.755141 5.716306 0.971883 3.437981 35 H 2.842796 2.357291 6.088779 3.348068 4.014412 36 H 2.443360 7.127747 10.550509 6.053834 6.848219 37 H 4.411791 8.640060 11.384261 6.627763 7.495391 38 H 6.754911 10.700275 12.727172 8.017035 9.046884 39 H 7.106424 9.650921 9.805282 5.772700 7.688395 40 H 4.913497 7.290525 7.981946 3.597348 5.786131 41 H 6.502929 4.497980 2.584350 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263171 2.557091 4.498704 5.743643 5.029683 44 H 3.697282 2.322256 6.405755 3.345378 2.051826 45 H 3.621502 3.890922 6.706740 2.572181 2.056182 46 H 4.225631 4.805107 5.412151 2.562962 5.210227 47 H 3.540027 4.577395 6.403261 3.901180 5.932552 48 H 4.648225 3.725875 4.679928 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842648 6.683947 0.000000 9 N 9.798368 12.007649 7.607372 0.000000 10 C 1.318799 1.356071 6.144581 10.852421 0.000000 11 C 2.201776 1.317803 5.759605 11.722096 2.082169 12 C 2.438614 3.586647 3.289195 9.914142 3.466210 13 C 3.203353 4.417489 2.956326 9.966150 4.225893 14 C 4.645510 5.818996 2.463977 10.009655 5.716442 15 C 5.694657 6.888336 3.133731 10.287072 6.728806 16 C 4.966558 6.461943 1.301183 8.865991 6.184523 17 C 6.451644 8.094531 2.300774 7.744592 7.705950 18 C 5.729319 7.612618 1.376286 6.844229 7.034460 19 C 8.872510 11.090221 6.465629 1.159209 9.981170 20 C 6.207571 8.282591 2.455602 5.378171 7.503035 21 C 7.206884 9.241012 3.728763 4.819448 8.460168 22 C 7.951051 10.066774 4.867129 3.501043 9.159481 23 C 7.819188 10.030286 5.070979 2.586522 8.998867 24 C 6.908339 9.155534 4.228858 3.502371 8.104519 25 C 6.045104 8.245835 2.849542 4.821490 7.312999 26 C 3.636341 4.166631 4.412749 11.318213 4.269694 27 C 4.016422 4.537234 5.171991 11.535191 4.479406 28 C 4.982688 4.959586 6.514441 12.860438 5.139818 29 C 5.572339 5.073729 7.181165 13.918526 5.593820 30 C 5.301361 4.735021 6.659632 13.747455 5.421062 31 C 4.384427 4.269171 5.337225 12.509211 4.779880 32 H 2.094159 2.144465 6.873714 10.875432 1.077325 33 H 3.224622 2.146376 6.090493 12.474205 3.139906 34 H 3.481434 5.398647 1.973873 8.148980 4.725544 35 H 5.067368 5.871771 3.315078 10.915544 6.010559 36 H 7.338270 8.952389 3.340273 7.704739 8.571340 37 H 7.595500 9.492410 4.074235 5.620216 8.828956 38 H 8.815951 10.882587 5.825163 3.481571 9.991907 39 H 7.093790 9.352325 4.862516 3.484590 8.224104 40 H 5.512619 7.697377 2.492323 5.633413 6.774061 41 H 3.963627 4.904603 4.925244 10.761247 4.543021 42 H 6.484313 5.760044 8.249713 14.926866 6.360842 43 H 6.056536 5.208418 7.413729 14.635999 6.081461 44 H 3.281912 3.901861 3.765109 10.638850 4.106363 45 H 2.611299 4.194432 2.693110 8.934777 3.809267 46 H 5.622744 7.068565 2.925807 9.532171 6.708465 47 H 6.654622 7.842652 3.442564 10.482827 7.720391 48 H 5.887558 6.796168 4.133651 11.228697 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435246 1.547756 0.000000 14 C 4.696510 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643743 4.773392 3.903999 4.683947 18 C 6.702856 4.263114 4.240454 3.656936 4.326845 19 C 10.731155 8.839331 8.886181 8.882820 9.191922 20 C 7.543399 5.242836 5.252544 4.913262 5.438665 21 C 8.524909 6.305161 6.508572 6.130832 6.726962 22 C 9.479872 7.377963 7.568574 7.321297 7.830560 23 C 9.563717 7.550778 7.589129 7.509241 7.869075 24 C 8.702521 6.692999 6.547925 6.559338 6.806992 25 C 7.656940 5.492835 5.293728 5.201149 5.506783 26 C 3.283839 2.527463 1.516873 2.516004 3.004834 27 C 4.009339 3.634207 2.525313 3.555683 3.569899 28 C 4.590931 4.769950 3.793248 4.696682 4.574076 29 C 4.608489 5.105635 4.333819 5.071957 5.082031 30 C 3.983002 4.384621 3.832077 4.405813 4.702777 31 C 3.268674 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567143 33 H 1.077275 2.825300 3.694068 4.707771 5.892521 34 H 4.689454 2.631046 1.919767 2.487337 3.018384 35 H 4.638913 2.755007 2.157771 1.089769 2.154320 36 H 7.922100 5.584489 5.823320 4.937122 5.689503 37 H 8.696076 6.479481 6.811923 6.305563 7.012095 38 H 10.303433 8.248520 8.534334 8.253695 8.807552 39 H 9.009731 7.140879 6.878943 7.027147 7.141816 40 H 7.118810 4.990490 4.561780 4.567493 4.733046 41 H 4.512753 3.891164 2.721137 3.781799 3.657689 42 H 5.431861 6.152619 5.413148 6.115406 6.038540 43 H 4.442783 5.043031 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157133 2.844453 4.210680 46 H 6.176908 4.172753 2.770279 2.157228 1.088271 47 H 6.753305 4.687072 3.498905 2.164192 1.088442 48 H 5.815888 4.236140 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265298 6.738287 27 C 4.829363 7.190205 6.534542 10.544220 7.368994 28 C 6.072512 8.468567 7.878816 11.887783 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827668 8.132340 7.910469 12.688692 9.048797 31 C 4.498515 6.779370 6.559884 11.431734 7.715898 32 H 7.053432 8.487879 7.718803 10.087120 8.021647 33 H 5.477093 7.190429 7.022131 11.446179 8.014748 34 H 2.480545 4.225107 3.214550 7.094109 3.811791 35 H 2.117328 4.258737 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875084 4.619354 2.667641 3.397032 40 H 3.755258 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928046 42 H 7.579573 9.970449 9.581586 13.930223 10.590078 43 H 6.472314 8.680226 8.600140 13.560191 9.809274 44 H 3.046101 4.663357 4.600728 9.539957 5.745635 45 H 2.628577 3.926642 3.452493 7.857437 4.313129 46 H 2.745293 4.784962 4.142590 8.473555 5.016028 47 H 2.699471 4.527531 4.395822 9.379217 5.559897 48 H 3.427650 5.714225 5.375806 10.151152 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397295 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055593 9.005371 7.893693 6.682499 27 C 8.709635 9.623432 9.377880 8.150412 7.057276 28 C 10.086555 11.005051 10.741854 9.496082 8.423457 29 C 10.820805 11.836194 11.701156 10.515104 9.365095 30 C 10.277850 11.387050 11.412437 10.324437 9.092511 31 C 8.921396 10.049844 10.130366 9.091873 7.832095 32 H 8.938082 9.501646 9.225507 8.337963 7.698487 33 H 8.978852 10.029914 10.219529 9.387476 8.259673 34 H 5.154781 6.032425 5.850372 4.711611 3.528607 35 H 6.801298 8.063398 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399045 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291192 9.093156 8.715176 7.431269 6.435697 42 H 11.895517 12.902289 12.741566 11.536101 10.405665 43 H 10.987077 12.146549 12.256961 11.219073 9.957274 44 H 6.704996 7.876271 8.210075 7.452369 6.204486 45 H 5.303681 6.351534 6.569754 5.802760 4.636806 46 H 6.366101 7.340942 7.213140 6.059839 4.840159 47 H 6.751254 7.895261 8.042087 7.079174 5.778733 48 H 7.782354 8.869570 8.853180 7.735870 6.466283 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153521 5.153273 5.736284 6.288646 6.283315 33 H 3.376214 4.281170 4.708255 4.423094 3.540894 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708243 3.937499 4.875661 4.947521 4.036202 36 H 7.235173 8.258831 9.530384 9.937286 9.110479 37 H 8.322762 9.153657 10.512744 11.131981 10.466605 38 H 10.034772 10.649460 12.031922 12.830858 12.333497 39 H 8.112816 8.187438 9.485101 10.598491 10.547792 40 H 5.856739 6.111276 7.459375 8.456317 8.280012 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895259 4.193143 5.171528 5.232061 4.259337 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996693 4.612983 5.524557 5.913839 5.448508 48 H 2.664248 3.040051 3.796811 4.215796 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739192 0.000000 33 H 2.919800 4.151888 0.000000 34 H 4.416841 5.368470 5.232420 0.000000 35 H 2.801573 7.009698 4.402311 3.495438 0.000000 36 H 7.760876 9.333902 8.027179 5.261089 5.198828 37 H 9.092228 9.379474 9.047703 5.700473 6.826217 38 H 10.981850 10.316904 10.832720 7.061354 8.935768 39 H 9.387671 8.350571 9.762194 4.972654 8.039953 40 H 7.076343 7.173849 7.733755 2.705624 5.586092 41 H 3.358089 5.071148 4.978600 3.152768 4.414231 42 H 3.376666 6.974658 5.196600 6.903840 5.945101 43 H 2.129151 6.963921 3.774030 6.532879 4.527393 44 H 2.968444 5.152021 2.547923 3.531937 2.452935 45 H 4.131427 4.675690 3.710349 2.390071 3.254259 46 H 4.352828 7.437202 6.381831 2.560842 3.053911 47 H 4.501096 8.582602 6.690330 3.847674 2.510263 48 H 3.199827 7.603758 5.766085 3.659094 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765331 4.284916 4.942021 2.467086 0.000000 41 H 8.180130 8.846326 10.142944 7.364174 5.437890 42 H 10.992448 12.210102 13.901697 11.580874 9.477870 43 H 9.605449 11.090984 13.059177 11.496343 9.191069 44 H 5.524085 6.711347 8.681667 7.993114 5.787337 45 H 4.824046 5.490432 7.199774 6.328514 4.282904 46 H 5.802482 6.807013 8.362255 6.283820 3.965525 47 H 5.430547 6.941649 8.820978 7.491646 5.123252 48 H 6.718712 8.074661 9.859136 7.989093 5.622481 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374899 6.438152 6.187994 4.650570 4.327991 47 H 4.723715 6.817595 6.074912 4.769187 4.904306 48 H 3.318253 5.105215 4.706136 4.427611 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3190475472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2792048355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-4068.chk" B after Tr= -0.000025 0.000026 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3148 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3139 2650. Error on total polarization charges = 0.00892 SCF Done: E(RPW6B95D3) = -1797.55598228 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 0.000003548 0.000001070 2 9 0.000002203 0.000003276 0.000001488 3 9 -0.000001281 -0.000001139 -0.000000726 4 8 -0.000000809 -0.000000819 -0.000000464 5 7 0.000003897 -0.000000695 -0.000000171 6 7 0.000003174 -0.000002423 0.000000261 7 7 0.000005503 -0.000001982 0.000000130 8 7 -0.000001322 0.000000776 0.000000050 9 7 -0.000003177 -0.000005807 -0.000002500 10 6 0.000004336 -0.000003641 -0.000000189 11 6 0.000004227 -0.000000092 0.000001497 12 6 0.000002072 0.000000084 0.000000480 13 6 0.000000408 0.000000709 0.000000061 14 6 -0.000000905 0.000002170 0.000000610 15 6 -0.000002527 0.000002624 0.000000362 16 6 -0.000000207 0.000002304 0.000000496 17 6 -0.000000372 0.000002682 0.000000751 18 6 -0.000000936 0.000000834 0.000000002 19 6 -0.000002534 -0.000004889 -0.000001985 20 6 -0.000001321 -0.000000547 -0.000000469 21 6 -0.000001017 -0.000000534 -0.000000514 22 6 -0.000001229 -0.000001983 -0.000000876 23 6 -0.000002511 -0.000003172 -0.000001614 24 6 -0.000002610 -0.000003377 -0.000001440 25 6 -0.000002481 -0.000001773 -0.000001012 26 6 0.000000328 0.000000845 0.000000396 27 6 -0.000000551 -0.000000142 -0.000000369 28 6 -0.000000735 -0.000000014 0.000000361 29 6 0.000000435 0.000001279 0.000000381 30 6 0.000001439 0.000002381 0.000000813 31 6 0.000001313 0.000002153 0.000001260 32 1 0.000004620 -0.000004583 -0.000000569 33 1 0.000004768 0.000000636 0.000001176 34 1 -0.000000853 -0.000000859 -0.000000366 35 1 0.000000016 0.000003524 0.000001140 36 1 -0.000000228 0.000003107 0.000000919 37 1 -0.000000340 0.000000550 0.000000130 38 1 -0.000001070 -0.000001900 -0.000000851 39 1 -0.000003443 -0.000004373 -0.000002063 40 1 -0.000002621 -0.000001914 -0.000001143 41 1 -0.000001305 -0.000001276 -0.000000746 42 1 0.000000385 0.000001423 0.000000571 43 1 0.000002096 0.000003447 0.000001504 44 1 0.000002790 0.000001722 0.000001062 45 1 0.000002115 0.000000050 0.000000457 46 1 -0.000003431 0.000001386 -0.000000246 47 1 -0.000003414 0.000003621 0.000000479 48 1 -0.000002757 0.000002805 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005807 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000087 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=-3.49D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00174 0.00235 0.00330 0.00359 0.00686 Eigenvalues --- 0.00933 0.01179 0.01440 0.01692 0.01798 Eigenvalues --- 0.01846 0.01898 0.01944 0.02117 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02246 Eigenvalues --- 0.02253 0.02263 0.02273 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02404 0.02528 Eigenvalues --- 0.02690 0.02780 0.02871 0.03901 0.04596 Eigenvalues --- 0.04975 0.05095 0.05455 0.05492 0.05594 Eigenvalues --- 0.05708 0.05949 0.06186 0.06535 0.06956 Eigenvalues --- 0.07771 0.08195 0.08330 0.09670 0.12924 Eigenvalues --- 0.15004 0.15592 0.15916 0.15944 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16016 0.16037 Eigenvalues --- 0.16062 0.16119 0.16216 0.16940 0.17671 Eigenvalues --- 0.19037 0.19452 0.21973 0.22069 0.22338 Eigenvalues --- 0.22894 0.22973 0.23449 0.23898 0.24250 Eigenvalues --- 0.24624 0.24831 0.25005 0.25032 0.25137 Eigenvalues --- 0.25547 0.25710 0.25875 0.26718 0.28007 Eigenvalues --- 0.29659 0.30183 0.30917 0.31798 0.32503 Eigenvalues --- 0.33662 0.34677 0.34921 0.34976 0.35065 Eigenvalues --- 0.35227 0.35333 0.35392 0.35869 0.35952 Eigenvalues --- 0.35984 0.36009 0.36046 0.36080 0.36206 Eigenvalues --- 0.36457 0.36507 0.36704 0.37312 0.38778 Eigenvalues --- 0.39509 0.41066 0.41834 0.42930 0.43306 Eigenvalues --- 0.43649 0.44098 0.46162 0.46334 0.47198 Eigenvalues --- 0.47268 0.47506 0.47973 0.48298 0.48551 Eigenvalues --- 0.48904 0.49856 0.50834 0.52235 0.53078 Eigenvalues --- 0.53557 0.54088 0.55094 0.55989 0.60609 Eigenvalues --- 0.64004 0.68514 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.24288128D-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: 0.41649 0.58351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27280 -0.00000 0.00000 0.00000 0.00000 3.27280 R2 3.23584 -0.00000 -0.00000 -0.00000 -0.00000 3.23584 R3 2.56329 0.00000 0.00000 -0.00000 -0.00000 2.56329 R4 2.53822 0.00000 0.00000 0.00000 0.00000 2.53822 R5 2.65343 -0.00000 -0.00000 -0.00000 -0.00000 2.65343 R6 1.83659 0.00000 -0.00000 0.00000 -0.00000 1.83659 R7 2.54832 -0.00000 -0.00000 0.00000 -0.00000 2.54832 R8 2.53829 -0.00000 -0.00000 -0.00000 -0.00000 2.53829 R9 2.72425 0.00000 0.00000 0.00000 0.00000 2.72425 R10 2.49217 -0.00000 -0.00000 0.00000 -0.00000 2.49217 R11 2.56260 0.00000 0.00000 -0.00000 0.00000 2.56260 R12 2.49029 0.00000 0.00000 -0.00000 0.00000 2.49029 R13 2.45888 -0.00000 -0.00000 0.00000 -0.00000 2.45888 R14 2.60080 0.00000 0.00000 -0.00000 0.00000 2.60080 R15 2.19059 -0.00000 -0.00000 0.00000 -0.00000 2.19059 R16 2.03585 -0.00000 0.00000 -0.00000 -0.00000 2.03585 R17 2.03575 0.00000 0.00000 -0.00000 0.00000 2.03575 R18 2.92484 0.00000 0.00000 0.00000 0.00000 2.92484 R19 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.05494 0.00000 -0.00000 0.00000 -0.00000 2.05494 R21 2.94894 0.00000 -0.00000 0.00000 -0.00000 2.94894 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88947 -0.00000 0.00000 -0.00000 -0.00000 2.88947 R24 2.83365 -0.00000 -0.00000 0.00000 -0.00000 2.83365 R25 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R26 2.05653 -0.00000 -0.00000 0.00000 -0.00000 2.05653 R27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58383 0.00000 0.00000 -0.00000 0.00000 2.58383 R30 2.03351 -0.00000 -0.00000 -0.00000 -0.00000 2.03351 R31 2.77059 0.00000 0.00000 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2.04019 R50 2.60839 0.00000 0.00000 -0.00000 0.00000 2.60839 R51 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 A1 1.56183 0.00000 0.00000 -0.00000 -0.00000 1.56183 A2 1.85656 0.00000 -0.00000 -0.00000 -0.00000 1.85655 A3 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A4 2.12619 -0.00000 -0.00000 -0.00000 -0.00000 2.12619 A5 2.23860 -0.00000 -0.00000 0.00000 -0.00000 2.23860 A6 1.78415 -0.00000 -0.00000 -0.00000 -0.00000 1.78415 A7 1.78504 -0.00000 -0.00000 0.00000 -0.00000 1.78504 A8 1.95855 0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01225 0.00000 0.00000 -0.00000 0.00000 2.01225 A10 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A11 2.14995 -0.00000 -0.00000 -0.00000 -0.00000 2.14995 A12 1.92752 -0.00000 -0.00000 0.00000 -0.00000 1.92752 A13 2.13855 -0.00000 -0.00000 -0.00000 -0.00000 2.13854 A14 2.21705 0.00000 0.00000 0.00000 0.00000 2.21705 A15 1.97214 0.00000 0.00000 0.00000 0.00000 1.97214 A16 1.87934 -0.00000 -0.00000 -0.00000 -0.00000 1.87934 A17 1.88438 -0.00000 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0.00000 0.00000 0.00000 0.00463 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00491 -0.00000 -0.00000 -0.00000 -0.00000 -0.00491 D118 3.13331 -0.00000 -0.00000 -0.00000 -0.00000 3.13331 D119 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12191 -0.00000 0.00000 -0.00000 0.00000 3.12191 D122 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D123 -0.01639 0.00000 0.00000 -0.00000 0.00000 -0.01639 D124 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.498073D-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) 1.7319 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7123 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3564 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3432 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4041 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9719 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3432 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4416 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3188 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3561 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3178 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3012 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3763 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1592 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0773 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5478 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0865 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0874 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5605 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.529 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4995 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0898 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0884 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3673 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4661 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4273 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3987 -DE/DX = 0.0 ! ! R34 R(20,25) 1.398 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0807 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3985 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0802 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3973 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3824 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0797 -DE/DX = 0.0 ! ! R43 R(26,27) 1.391 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3899 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3825 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3822 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3879 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3803 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0799 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.486 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3728 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7662 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8219 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2625 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2243 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2755 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2169 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2932 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5221 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1829 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4389 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5296 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0275 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9951 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.6784 -DE/DX = 0.0 ! ! A17 A(5,12,45) 107.9671 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6598 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6273 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8065 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7129 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4592 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9429 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9233 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1163 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.6781 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2271 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8384 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6841 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7914 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5562 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6839 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8733 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4149 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4907 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8027 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6655 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5462 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.766 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.1569 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.0752 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5433 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6729 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7754 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9846 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4842 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5294 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.23 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8518 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9181 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8021 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2163 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9764 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7641 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3489 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8855 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9627 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0729 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9642 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.769 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8906 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3402 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7815 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2689 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9484 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.4943 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3337 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1712 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.718 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7486 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5332 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5481 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8574 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5944 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2051 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2626 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5316 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.041 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5905 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3682 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8486 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8704 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2698 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9596 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0258 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0173 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.533 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3101 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7235 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.4152 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.6746 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.9737 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.366 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2659 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4732 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7951 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0356 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.6425 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.9055 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 159.5789 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.2527 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.1785 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -25.3371 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -142.6633 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1547 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3758 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1154 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6372 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3466 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6305 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3412 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8574 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5939 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8746 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.243 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.7359 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.8054 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.9213 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.9002 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.0303 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.5366 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.4844 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.585 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -55.9673 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.7881 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.0166 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.5303 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.775 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.4203 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.662 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.5827 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.3874 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.6975 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.6469 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.4097 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.9347 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.1049 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.5507 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.3979 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4129 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4946 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.3848 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6302 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7227 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.332 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6531 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4394 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.6925 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.8365 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.6988 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.7723 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.1179 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.4111 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5702 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9374 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.3637 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.1288 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.545 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.4126 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.9877 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.0546 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7027 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1318 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3393 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.8262 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8633 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.2596 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1781 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7818 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2706 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8387 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9051 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.663 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8266 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0383 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2565 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6084 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9851 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.156 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1204 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9792 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0487 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5523 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9069 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3059 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5513 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.6234 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1215 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7037 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6776 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5669 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.656 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0995 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9828 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0602 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1933 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8841 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8124 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.1111 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2653 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9666 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2812 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5254 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9785 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1719 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.8722 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1053 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9388 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901553 8.100722 6.703129 2 9 0 -1.707149 11.025970 3.033183 3 9 0 2.316921 9.183275 -0.078956 4 8 0 1.179272 8.317557 4.484329 5 7 0 1.080558 11.284234 4.983510 6 7 0 2.361946 11.070326 5.345148 7 7 0 2.167741 13.017925 4.215777 8 7 0 -0.478477 7.325596 6.511441 9 7 0 3.572279 4.011887 12.032566 10 6 0 2.969790 12.137037 4.863605 11 6 0 0.986135 12.441979 4.309035 12 6 0 0.046429 10.312781 5.238647 13 6 0 0.063906 9.133640 4.236214 14 6 0 -1.255960 8.316075 4.393504 15 6 0 -1.256746 7.085931 3.485367 16 6 0 -1.425135 7.892699 5.822015 17 6 0 -2.169901 7.374485 8.070368 18 6 0 -0.876116 7.028294 7.795052 19 6 0 2.818151 4.523504 11.316114 20 6 0 0.069868 6.386678 8.713198 21 6 0 -0.204436 6.282072 10.080703 22 6 0 0.690313 5.670422 10.936740 23 6 0 1.888757 5.153169 10.434653 24 6 0 2.176247 5.255876 9.071116 25 6 0 1.271749 5.867238 8.223104 26 6 0 0.189272 9.631604 2.808902 27 6 0 1.219476 9.178811 1.991259 28 6 0 1.313101 9.636217 0.689996 29 6 0 0.414745 10.538054 0.151300 30 6 0 -0.614916 11.000253 0.959055 31 6 0 -0.705589 10.541000 2.257553 32 1 0 4.028904 12.287478 4.991180 33 1 0 0.050753 12.814637 3.926011 34 1 0 1.005183 7.864204 5.326185 35 1 0 -2.084649 8.969937 4.122698 36 1 0 -2.727069 7.230766 8.979692 37 1 0 -1.118445 6.693165 10.485087 38 1 0 0.472217 5.595967 11.992051 39 1 0 3.102172 4.855619 8.684510 40 1 0 1.487673 5.941744 7.167856 41 1 0 1.940038 8.476322 2.378083 42 1 0 0.523900 10.870648 -0.869997 43 1 0 -1.342566 11.711113 0.596716 44 1 0 -0.908185 10.830496 5.204892 45 1 0 0.196273 9.918748 6.241036 46 1 0 -0.403611 6.452336 3.719998 47 1 0 -2.170062 6.510791 3.625982 48 1 0 -1.192561 7.383733 2.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842745 0.000000 3 F 8.625605 5.410552 0.000000 4 O 4.650078 4.215774 4.781975 0.000000 5 N 5.380432 3.412006 5.618824 3.010000 0.000000 6 N 6.194116 4.680243 5.743161 3.117284 1.348515 7 N 7.487560 4.514552 5.759473 4.810681 2.185650 8 N 2.551247 5.225005 7.395847 2.800232 4.520617 9 N 9.329093 12.572136 13.229065 9.013387 10.430000 10 C 7.358557 5.143800 5.794813 4.235355 2.076258 11 C 6.300184 3.299493 5.625354 4.132661 1.343207 12 C 3.965918 2.906500 5.891335 2.415212 1.441611 13 C 3.993312 2.857417 4.868185 1.404135 2.493408 14 C 2.844067 3.065547 5.789682 2.436926 3.823270 15 C 3.753556 3.991396 5.465743 2.906719 5.033207 16 C 1.731890 4.204105 7.105633 2.958521 4.299314 17 C 1.712331 6.238647 9.477066 4.996601 5.948136 18 C 2.538659 6.272752 8.765810 4.104595 5.463183 19 C 8.172584 11.461559 12.321214 7.984613 9.424892 20 C 3.975885 7.546084 9.495903 4.779372 6.238439 21 C 4.689343 8.627297 10.862454 6.113694 7.256323 22 C 6.060637 9.843573 11.676110 6.991424 8.191955 23 C 6.749771 10.109505 11.267699 6.776656 8.243671 24 C 6.283674 9.210395 9.958317 5.604147 7.365471 25 C 4.971440 7.900736 9.000705 4.471135 6.314695 26 C 5.202096 2.364524 3.614915 2.348165 2.873064 27 C 6.351919 3.614241 2.343116 2.637949 3.661376 28 C 7.501921 4.067413 1.343168 4.019171 4.604812 29 C 7.737240 3.611890 2.346640 4.928514 4.934607 30 C 6.828643 2.344278 3.602020 4.779490 4.376244 31 C 5.526333 1.356437 4.054412 3.668097 3.342687 32 H 8.275924 6.190917 6.186537 4.913000 3.114370 33 H 6.216871 2.662083 5.861917 4.670011 2.126249 34 H 4.149035 4.755141 5.716306 0.971883 3.437981 35 H 2.842796 2.357291 6.088779 3.348068 4.014412 36 H 2.443360 7.127747 10.550509 6.053834 6.848219 37 H 4.411791 8.640060 11.384261 6.627763 7.495391 38 H 6.754911 10.700275 12.727172 8.017035 9.046884 39 H 7.106424 9.650921 9.805282 5.772700 7.688395 40 H 4.913497 7.290525 7.981946 3.597348 5.786131 41 H 6.502929 4.497980 2.584350 2.245049 3.925726 42 H 8.761190 4.498501 2.586097 5.967964 5.894443 43 H 7.263171 2.557091 4.498704 5.743643 5.029683 44 H 3.697282 2.322256 6.405755 3.345378 2.051826 45 H 3.621502 3.890922 6.706740 2.572181 2.056182 46 H 4.225631 4.805107 5.412151 2.562962 5.210227 47 H 3.540027 4.577395 6.403261 3.901180 5.932552 48 H 4.648225 3.725875 4.679928 3.267334 5.181567 6 7 8 9 10 6 N 0.000000 7 N 2.259721 0.000000 8 N 4.842648 6.683947 0.000000 9 N 9.798368 12.007649 7.607372 0.000000 10 C 1.318799 1.356071 6.144581 10.852421 0.000000 11 C 2.201776 1.317803 5.759605 11.722096 2.082169 12 C 2.438614 3.586647 3.289195 9.914142 3.466210 13 C 3.203353 4.417489 2.956326 9.966150 4.225893 14 C 4.645510 5.818996 2.463977 10.009655 5.716442 15 C 5.694657 6.888336 3.133731 10.287072 6.728806 16 C 4.966558 6.461943 1.301183 8.865991 6.184523 17 C 6.451644 8.094531 2.300774 7.744592 7.705950 18 C 5.729319 7.612618 1.376286 6.844229 7.034460 19 C 8.872510 11.090221 6.465629 1.159209 9.981170 20 C 6.207571 8.282591 2.455602 5.378171 7.503035 21 C 7.206884 9.241012 3.728763 4.819448 8.460168 22 C 7.951051 10.066774 4.867129 3.501043 9.159481 23 C 7.819188 10.030286 5.070979 2.586522 8.998867 24 C 6.908339 9.155534 4.228858 3.502371 8.104519 25 C 6.045104 8.245835 2.849542 4.821490 7.312999 26 C 3.636341 4.166631 4.412749 11.318213 4.269694 27 C 4.016422 4.537234 5.171991 11.535191 4.479406 28 C 4.982688 4.959586 6.514441 12.860438 5.139818 29 C 5.572339 5.073729 7.181165 13.918526 5.593820 30 C 5.301361 4.735021 6.659632 13.747455 5.421062 31 C 4.384427 4.269171 5.337225 12.509211 4.779880 32 H 2.094159 2.144465 6.873714 10.875432 1.077325 33 H 3.224622 2.146376 6.090493 12.474205 3.139906 34 H 3.481434 5.398647 1.973873 8.148980 4.725544 35 H 5.067368 5.871771 3.315078 10.915544 6.010559 36 H 7.338270 8.952389 3.340273 7.704739 8.571340 37 H 7.595500 9.492410 4.074235 5.620216 8.828956 38 H 8.815951 10.882587 5.825163 3.481571 9.991907 39 H 7.093790 9.352325 4.862516 3.484590 8.224104 40 H 5.512619 7.697377 2.492323 5.633413 6.774061 41 H 3.963627 4.904603 4.925244 10.761247 4.543021 42 H 6.484313 5.760044 8.249713 14.926866 6.360842 43 H 6.056536 5.208418 7.413729 14.635999 6.081461 44 H 3.281912 3.901861 3.765109 10.638850 4.106363 45 H 2.611299 4.194432 2.693110 8.934777 3.809267 46 H 5.622744 7.068565 2.925807 9.532171 6.708465 47 H 6.654622 7.842652 3.442564 10.482827 7.720391 48 H 5.887558 6.796168 4.133651 11.228697 6.766922 11 12 13 14 15 11 C 0.000000 12 C 2.506135 0.000000 13 C 3.435246 1.547756 0.000000 14 C 4.696510 2.529291 1.560513 0.000000 15 C 5.864827 3.896770 2.549708 1.529042 0.000000 16 C 5.366496 2.891818 2.504385 1.499503 2.477732 17 C 7.056040 4.643743 4.773392 3.903999 4.683947 18 C 6.702856 4.263114 4.240454 3.656936 4.326845 19 C 10.731155 8.839331 8.886181 8.882820 9.191922 20 C 7.543399 5.242836 5.252544 4.913262 5.438665 21 C 8.524909 6.305161 6.508572 6.130832 6.726962 22 C 9.479872 7.377963 7.568574 7.321297 7.830560 23 C 9.563717 7.550778 7.589129 7.509241 7.869075 24 C 8.702521 6.692999 6.547925 6.559338 6.806992 25 C 7.656940 5.492835 5.293728 5.201149 5.506783 26 C 3.283839 2.527463 1.516873 2.516004 3.004834 27 C 4.009339 3.634207 2.525313 3.555683 3.569899 28 C 4.590931 4.769950 3.793248 4.696682 4.574076 29 C 4.608489 5.105635 4.333819 5.071957 5.082031 30 C 3.983002 4.384621 3.832077 4.405813 4.702777 31 C 3.268674 3.082943 2.547133 3.132968 3.707938 32 H 3.122121 4.452053 5.122291 6.637698 7.567143 33 H 1.077275 2.825300 3.694068 4.707771 5.892521 34 H 4.689454 2.631046 1.919767 2.487337 3.018384 35 H 4.638913 2.755007 2.157771 1.089769 2.154320 36 H 7.922100 5.584489 5.823320 4.937122 5.689503 37 H 8.696076 6.479481 6.811923 6.305563 7.012095 38 H 10.303433 8.248520 8.534334 8.253695 8.807552 39 H 9.009731 7.140879 6.878943 7.027147 7.141816 40 H 7.118810 4.990490 4.561780 4.567493 4.733046 41 H 4.512753 3.891164 2.721137 3.781799 3.657689 42 H 5.431861 6.152619 5.413148 6.115406 6.038540 43 H 4.442783 5.043031 4.676267 5.094054 5.453804 44 H 2.643461 1.086488 2.182343 2.664885 4.135219 45 H 3.274630 1.087427 2.157133 2.844453 4.210680 46 H 6.176908 4.172753 2.770279 2.157228 1.088271 47 H 6.753305 4.687072 3.498905 2.164192 1.088442 48 H 5.815888 4.236140 2.804641 2.165200 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424524 0.000000 18 C 2.222947 1.367306 0.000000 19 C 7.716352 6.598759 5.685021 0.000000 20 C 3.586373 2.530921 1.466134 4.218963 0.000000 21 C 4.713879 3.016267 2.496439 3.708750 1.398663 22 C 5.964399 4.393261 3.764004 2.446842 2.417047 23 C 6.305818 5.195844 4.257712 1.427314 2.791650 24 C 5.520820 4.937510 3.753229 2.447126 2.417365 25 C 4.140158 3.760329 2.478831 3.709945 1.398044 26 C 3.835225 6.192198 5.724855 10.265298 6.738287 27 C 4.829363 7.190205 6.534542 10.544220 7.368994 28 C 6.072512 8.468567 7.878816 11.887783 8.745107 29 C 6.522275 8.910680 8.509505 12.907527 9.521500 30 C 5.827668 8.132340 7.910469 12.688692 9.048797 31 C 4.498515 6.779370 6.559884 11.431734 7.715898 32 H 7.053432 8.487879 7.718803 10.087120 8.021647 33 H 5.477093 7.190429 7.022131 11.446179 8.014748 34 H 2.480545 4.225107 3.214550 7.094109 3.811791 35 H 2.117328 4.258737 4.326281 9.775144 5.691033 36 H 3.479097 1.076086 2.206897 6.598303 2.933660 37 H 4.824644 2.720409 2.721640 4.571085 2.155369 38 H 6.851589 5.052080 4.635123 2.666546 3.396761 39 H 6.157454 5.875084 4.619354 2.667641 3.397032 40 H 3.755258 4.030524 2.676091 4.581443 2.143879 41 H 4.850327 7.106881 6.274636 9.812454 6.928046 42 H 7.579573 9.970449 9.581586 13.930223 10.590078 43 H 6.472314 8.680226 8.600140 13.560191 9.809274 44 H 3.046101 4.663357 4.600728 9.539957 5.745635 45 H 2.628577 3.926642 3.452493 7.857437 4.313129 46 H 2.745293 4.784962 4.142590 8.473555 5.016028 47 H 2.699471 4.527531 4.395822 9.379217 5.559897 48 H 3.427650 5.714225 5.375806 10.151152 6.475836 21 22 23 24 25 21 C 0.000000 22 C 1.381119 0.000000 23 C 2.404404 1.398538 0.000000 24 C 2.782085 2.420826 1.397295 0.000000 25 C 2.408710 2.782197 2.404484 1.382391 0.000000 26 C 8.015826 9.055593 9.005371 7.893693 6.682499 27 C 8.709635 9.623432 9.377880 8.150412 7.057276 28 C 10.086555 11.005051 10.741854 9.496082 8.423457 29 C 10.820805 11.836194 11.701156 10.515104 9.365095 30 C 10.277850 11.387050 11.412437 10.324437 9.092511 31 C 8.921396 10.049844 10.130366 9.091873 7.832095 32 H 8.938082 9.501646 9.225507 8.337963 7.698487 33 H 8.978852 10.029914 10.219529 9.387476 8.259673 34 H 5.154781 6.032425 5.850372 4.711611 3.528607 35 H 6.801298 8.063398 8.378332 7.512412 6.140479 36 H 2.911344 4.235943 5.266799 5.286876 4.292106 37 H 1.080711 2.126405 3.378964 3.862656 3.392897 38 H 2.140525 1.080181 2.151312 3.398711 3.862356 39 H 3.862354 3.399045 2.150328 1.080280 2.141662 40 H 3.385814 3.861850 3.384477 2.137042 1.079687 41 H 8.291192 9.093156 8.715176 7.431269 6.435697 42 H 11.895517 12.902289 12.741566 11.536101 10.405665 43 H 10.987077 12.146549 12.256961 11.219073 9.957274 44 H 6.704996 7.876271 8.210075 7.452369 6.204486 45 H 5.303681 6.351534 6.569754 5.802760 4.636806 46 H 6.366101 7.340942 7.213140 6.059839 4.840159 47 H 6.751254 7.895261 8.042087 7.079174 5.778733 48 H 7.782354 8.869570 8.853180 7.735870 6.466283 26 27 28 29 30 26 C 0.000000 27 C 1.391000 0.000000 28 C 2.398494 1.382487 0.000000 29 C 2.816973 2.424991 1.382225 0.000000 30 C 2.437591 2.783539 2.377023 1.387912 0.000000 31 C 1.389879 2.373257 2.711268 2.385678 1.380301 32 H 5.153521 5.153273 5.736284 6.288646 6.283315 33 H 3.376214 4.281170 4.708255 4.423094 3.540894 34 H 3.182158 3.591079 4.972835 5.854701 5.615278 35 H 2.708243 3.937499 4.875661 4.947521 4.036202 36 H 7.235173 8.258831 9.530384 9.937286 9.110479 37 H 8.322762 9.153657 10.512744 11.131981 10.466605 38 H 10.034772 10.649460 12.031922 12.830858 12.333497 39 H 8.112816 8.187438 9.485101 10.598491 10.547792 40 H 5.856739 6.111276 7.459375 8.456317 8.280012 41 H 2.141369 1.078115 2.141972 3.396442 3.861561 42 H 3.896344 3.396015 2.140148 1.079620 2.158502 43 H 3.400684 3.862818 3.371418 2.159306 1.079854 44 H 2.895259 4.193143 5.171528 5.232061 4.259337 45 H 3.444132 4.433402 5.669318 6.125043 5.452247 46 H 3.359963 3.613394 4.718592 5.486202 5.324566 47 H 3.996693 4.612983 5.524557 5.913839 5.448508 48 H 2.664248 3.040051 3.796811 4.215796 3.950586 31 32 33 34 35 31 C 0.000000 32 H 5.739192 0.000000 33 H 2.919800 4.151888 0.000000 34 H 4.416841 5.368470 5.232420 0.000000 35 H 2.801573 7.009698 4.402311 3.495438 0.000000 36 H 7.760876 9.333902 8.027179 5.261089 5.198828 37 H 9.092228 9.379474 9.047703 5.700473 6.826217 38 H 10.981850 10.316904 10.832720 7.061354 8.935768 39 H 9.387671 8.350571 9.762194 4.972654 8.039953 40 H 7.076343 7.173849 7.733755 2.705624 5.586092 41 H 3.358089 5.071148 4.978600 3.152768 4.414231 42 H 3.376666 6.974658 5.196600 6.903840 5.945101 43 H 2.129151 6.963921 3.774030 6.532879 4.527393 44 H 2.968444 5.152021 2.547923 3.531937 2.452935 45 H 4.131427 4.675690 3.710349 2.390071 3.254259 46 H 4.352828 7.437202 6.381831 2.560842 3.053911 47 H 4.501096 8.582602 6.690330 3.847674 2.510263 48 H 3.199827 7.603758 5.766085 3.659094 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.267797 0.000000 38 H 4.688529 2.450508 0.000000 39 H 6.301468 4.942900 4.290058 0.000000 40 H 4.765331 4.284916 4.942021 2.467086 0.000000 41 H 8.180130 8.846326 10.142944 7.364174 5.437890 42 H 10.992448 12.210102 13.901697 11.580874 9.477870 43 H 9.605449 11.090984 13.059177 11.496343 9.191069 44 H 5.524085 6.711347 8.681667 7.993114 5.787337 45 H 4.824046 5.490432 7.199774 6.328514 4.282904 46 H 5.802482 6.807013 8.362255 6.283820 3.965525 47 H 5.430547 6.941649 8.820978 7.491646 5.123252 48 H 6.718712 8.074661 9.859136 7.989093 5.622481 41 42 43 44 45 41 H 0.000000 42 H 4.276478 0.000000 43 H 4.940914 2.518198 0.000000 44 H 4.652457 6.241534 4.711630 0.000000 45 H 4.477020 7.181938 6.118737 1.767684 0.000000 46 H 3.374899 6.438152 6.187994 4.650570 4.327991 47 H 4.723715 6.817595 6.074912 4.769187 4.904306 48 H 3.318253 5.105215 4.706136 4.427611 4.774973 46 47 48 46 H 0.000000 47 H 1.769917 0.000000 48 H 1.768456 1.767273 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390417 0.0703856 0.0657105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31202 -24.91629 -24.90069 -19.32026 -14.57097 Alpha occ. eigenvalues -- -14.50502 -14.50341 -14.48686 -14.47157 -10.40481 Alpha occ. eigenvalues -- -10.40019 -10.39700 -10.39672 -10.37373 -10.36797 Alpha occ. eigenvalues -- -10.36065 -10.36061 -10.35707 -10.35668 -10.35239 Alpha occ. eigenvalues -- -10.34797 -10.34405 -10.34085 -10.33915 -10.33832 Alpha occ. eigenvalues -- -10.33261 -10.33168 -10.32935 -10.32901 -10.32527 Alpha occ. eigenvalues -- -10.30602 -8.09963 -6.03633 -6.03285 -6.03029 Alpha occ. eigenvalues -- -1.27334 -1.26213 -1.11458 -1.07332 -1.01887 Alpha occ. eigenvalues -- -0.94258 -0.93589 -0.91073 -0.90921 -0.87495 Alpha occ. eigenvalues -- -0.85647 -0.84463 -0.82917 -0.80535 -0.79529 Alpha occ. eigenvalues -- -0.78455 -0.76804 -0.75974 -0.70015 -0.68694 Alpha occ. eigenvalues -- -0.67180 -0.65887 -0.65333 -0.64924 -0.62992 Alpha occ. eigenvalues -- -0.61834 -0.61586 -0.58632 -0.58459 -0.56818 Alpha occ. eigenvalues -- -0.56158 -0.55768 -0.54547 -0.54103 -0.52241 Alpha occ. eigenvalues -- -0.51190 -0.50561 -0.49987 -0.49299 -0.48841 Alpha occ. eigenvalues -- -0.48327 -0.48098 -0.47183 -0.46532 -0.46356 Alpha occ. eigenvalues -- -0.45743 -0.45564 -0.45112 -0.44589 -0.44327 Alpha occ. eigenvalues -- -0.43329 -0.42780 -0.42622 -0.42280 -0.40504 Alpha occ. eigenvalues -- -0.40397 -0.39723 -0.39687 -0.38875 -0.38529 Alpha occ. eigenvalues -- -0.38054 -0.37806 -0.37226 -0.36628 -0.36118 Alpha occ. eigenvalues -- -0.35298 -0.35000 -0.32126 -0.32021 -0.30734 Alpha occ. eigenvalues -- -0.30690 -0.30092 -0.29741 -0.28934 -0.28396 Alpha occ. eigenvalues -- -0.27394 -0.25989 -0.24893 Alpha virt. eigenvalues -- -0.06159 -0.03093 -0.01621 -0.01060 0.00353 Alpha virt. eigenvalues -- 0.01520 0.01819 0.03892 0.04265 0.06396 Alpha virt. eigenvalues -- 0.08578 0.09330 0.10509 0.11188 0.11302 Alpha virt. eigenvalues -- 0.12545 0.13147 0.13590 0.14097 0.14822 Alpha virt. eigenvalues -- 0.15532 0.15793 0.16416 0.16498 0.17393 Alpha virt. eigenvalues -- 0.17653 0.18114 0.18438 0.18835 0.18911 Alpha virt. eigenvalues -- 0.19211 0.19852 0.20365 0.21198 0.22021 Alpha virt. eigenvalues -- 0.23035 0.23740 0.24043 0.24302 0.25340 Alpha virt. eigenvalues -- 0.26040 0.26731 0.27818 0.27974 0.28892 Alpha virt. eigenvalues -- 0.29545 0.30090 0.31273 0.31596 0.32821 Alpha virt. eigenvalues -- 0.33422 0.33603 0.34712 0.35395 0.36848 Alpha virt. eigenvalues -- 0.37807 0.39132 0.39683 0.40886 0.41379 Alpha virt. eigenvalues -- 0.44264 0.44513 0.45439 0.45952 0.48454 Alpha virt. eigenvalues -- 0.49452 0.50133 0.50489 0.51231 0.52023 Alpha virt. eigenvalues -- 0.52198 0.52841 0.53283 0.53841 0.54348 Alpha virt. eigenvalues -- 0.54896 0.55114 0.55964 0.56389 0.56567 Alpha virt. eigenvalues -- 0.57088 0.57792 0.58047 0.58592 0.58883 Alpha virt. eigenvalues -- 0.59323 0.59332 0.59717 0.60080 0.60625 Alpha virt. eigenvalues -- 0.61009 0.61379 0.62452 0.62657 0.63087 Alpha virt. eigenvalues -- 0.63762 0.63923 0.65579 0.65909 0.66680 Alpha virt. eigenvalues -- 0.66910 0.67194 0.68032 0.68284 0.69590 Alpha virt. eigenvalues -- 0.69977 0.70422 0.71071 0.71903 0.72995 Alpha virt. eigenvalues -- 0.73484 0.74111 0.75296 0.75897 0.76864 Alpha virt. eigenvalues -- 0.77372 0.78181 0.78824 0.79015 0.79405 Alpha virt. eigenvalues -- 0.80011 0.80195 0.80310 0.80985 0.81829 Alpha virt. eigenvalues -- 0.82115 0.82593 0.82833 0.83092 0.84201 Alpha virt. eigenvalues -- 0.84730 0.85049 0.85392 0.86132 0.86596 Alpha virt. eigenvalues -- 0.86900 0.87620 0.87931 0.88219 0.89236 Alpha virt. eigenvalues -- 0.89576 0.89838 0.90325 0.90519 0.92173 Alpha virt. eigenvalues -- 0.93146 0.93916 0.94076 0.94571 0.96109 Alpha virt. eigenvalues -- 0.96455 0.96718 0.96940 0.98834 0.99536 Alpha virt. eigenvalues -- 1.00642 1.01092 1.02133 1.02424 1.03146 Alpha virt. eigenvalues -- 1.04713 1.05160 1.06230 1.08046 1.11022 Alpha virt. eigenvalues -- 1.11335 1.11720 1.13068 1.13762 1.14349 Alpha virt. eigenvalues -- 1.14639 1.15211 1.17242 1.18096 1.19363 Alpha virt. eigenvalues -- 1.20080 1.20362 1.21216 1.21868 1.22182 Alpha virt. eigenvalues -- 1.23633 1.24033 1.25926 1.26605 1.27298 Alpha virt. eigenvalues -- 1.28520 1.30080 1.31045 1.31273 1.32563 Alpha virt. eigenvalues -- 1.33013 1.34246 1.35071 1.35228 1.36412 Alpha virt. eigenvalues -- 1.37030 1.37254 1.37522 1.37799 1.38327 Alpha virt. eigenvalues -- 1.38644 1.39256 1.40298 1.40898 1.41610 Alpha virt. eigenvalues -- 1.43878 1.44002 1.44650 1.46647 1.47379 Alpha virt. eigenvalues -- 1.48294 1.48947 1.49193 1.50134 1.51112 Alpha virt. eigenvalues -- 1.52350 1.52634 1.52726 1.54500 1.55676 Alpha virt. eigenvalues -- 1.58110 1.58675 1.59599 1.61264 1.63453 Alpha virt. eigenvalues -- 1.64712 1.66097 1.66812 1.68369 1.69916 Alpha virt. eigenvalues -- 1.70596 1.74234 1.74877 1.75154 1.75523 Alpha virt. eigenvalues -- 1.76734 1.77152 1.77421 1.79360 1.79570 Alpha virt. eigenvalues -- 1.80408 1.81427 1.82016 1.82528 1.83406 Alpha virt. eigenvalues -- 1.83716 1.84956 1.85556 1.86176 1.86925 Alpha virt. eigenvalues -- 1.87813 1.87848 1.89020 1.90480 1.91393 Alpha virt. eigenvalues -- 1.92167 1.92734 1.92969 1.93406 1.93747 Alpha virt. eigenvalues -- 1.93786 1.94676 1.95140 1.95583 1.96513 Alpha virt. eigenvalues -- 1.96963 1.97562 1.97798 1.98409 1.99259 Alpha virt. eigenvalues -- 2.00126 2.01820 2.02243 2.02954 2.04468 Alpha virt. eigenvalues -- 2.05610 2.06426 2.06669 2.07285 2.08515 Alpha virt. eigenvalues -- 2.09109 2.10008 2.10824 2.11275 2.11814 Alpha virt. eigenvalues -- 2.13227 2.13361 2.14610 2.16201 2.16676 Alpha virt. eigenvalues -- 2.18109 2.18361 2.20846 2.22717 2.23386 Alpha virt. 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0.000000 34 H -0.000000 0.000041 0.003981 0.000290 -0.000066 -0.000033 35 H 0.000006 0.001714 0.000045 0.005048 -0.003359 -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 0.000084 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000126 0.000004 -0.000000 42 H -0.005536 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.542657 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.546861 -0.020849 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020849 0.541071 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.561838 -0.026904 -0.025926 47 H -0.000000 -0.000008 0.000001 -0.026904 0.568179 -0.026091 48 H -0.000001 -0.000009 -0.000001 -0.025926 -0.026091 0.561309 Mulliken charges: 1 1 S 0.324257 2 F -0.310193 3 F -0.307237 4 O -0.581238 5 N -0.297562 6 N -0.284058 7 N -0.508924 8 N -0.520116 9 N -0.508980 10 C 0.205134 11 C 0.284970 12 C -0.050340 13 C 0.217483 14 C -0.143951 15 C -0.318999 16 C 0.063194 17 C -0.363712 18 C 0.263370 19 C 0.256987 20 C 0.068382 21 C -0.130182 22 C -0.090531 23 C 0.047026 24 C -0.085175 25 C -0.121654 26 C -0.012901 27 C -0.152817 28 C 0.346513 29 C -0.153171 30 C -0.149679 31 C 0.313053 32 H 0.138980 33 H 0.159673 34 H 0.342581 35 H 0.145140 36 H 0.182162 37 H 0.132738 38 H 0.147550 39 H 0.147875 40 H 0.142850 41 H 0.154747 42 H 0.145258 43 H 0.147352 44 H 0.154767 45 H 0.159991 46 H 0.134388 47 H 0.131041 48 H 0.133960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324257 2 F -0.310193 3 F -0.307237 4 O -0.238657 5 N -0.297562 6 N -0.284058 7 N -0.508924 8 N -0.520116 9 N -0.508980 10 C 0.344114 11 C 0.444644 12 C 0.264418 13 C 0.217483 14 C 0.001189 15 C 0.080389 16 C 0.063194 17 C -0.181550 18 C 0.263370 19 C 0.256987 20 C 0.068382 21 C 0.002556 22 C 0.057019 23 C 0.047026 24 C 0.062701 25 C 0.021196 26 C -0.012901 27 C 0.001930 28 C 0.346513 29 C -0.007914 30 C -0.002328 31 C 0.313053 Electronic spatial extent (au): = 100067.9641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3537 Y= 0.4624 Z= -1.9459 Tot= 10.5451 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.4512 YY= -201.1406 ZZ= -218.3130 XY= -83.6848 XZ= -79.1856 YZ= 5.4084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8504 YY= 3.1610 ZZ= -14.0114 XY= -83.6848 XZ= -79.1856 YZ= 5.4084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -258.8420 YYY= -5213.1753 ZZZ= -3739.3393 XYY= -871.5117 XXY= -1599.9162 XXZ= -1161.8430 XZZ= -892.9429 YZZ= -1415.1739 YYZ= -1081.0254 XYZ= -487.9714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3568.8703 YYYY= -96292.5505 ZZZZ= -56935.4837 XXXY= -1802.2219 XXXZ= -2339.3194 YYYX= -10282.6416 YYYZ= -25826.4545 ZZZX= -11047.9036 ZZZY= -22270.6298 XXYY= -15244.7099 XXZZ= -10317.6017 YYZZ= -20356.8213 XXYZ= -8020.9052 YYXZ= -4318.1150 ZZXY= -4756.5772 N-N= 3.134279204836D+03 E-N=-1.047209244638D+04 KE= 1.783958426281D+03 BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Feb 18 10:52:19 2024. Job cpu time: 2 days 7 hours 6 minutes 22.5 seconds. Elapsed time: 0 days 13 hours 48 minutes 5.0 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1